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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-01-06 Thu 01:30 -->
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<!-- 2022-01-06 Thu 17:55 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
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||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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102
qmckl.html
102
qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-01-06 Thu 01:30 -->
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<!-- 2022-01-06 Thu 17:55 -->
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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="#org70eb4b7">1. Using QMCkl</a></li>
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||||
<li><a href="#org2e758ff">2. Developing in QMCkl</a>
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<li><a href="#org8537278">1. Using QMCkl</a></li>
|
||||
<li><a href="#org1677470">2. Developing in QMCkl</a>
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||||
<ul>
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||||
<li><a href="#org6481df2">2.1. Literate programming</a></li>
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||||
<li><a href="#orgdc0a908">2.2. Source code editing</a></li>
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<li><a href="#org6f1d777">2.3. Choice of the programming language</a></li>
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<li><a href="#org1648c06">2.4. Coding rules</a></li>
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<li><a href="#org17cc0e6">2.5. Design of the library</a></li>
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<li><a href="#orge9d550d">2.6. Naming conventions</a></li>
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<li><a href="#org897a7fb">2.7. Application programming interface</a></li>
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<li><a href="#org0dd9899">2.8. Global state</a></li>
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<li><a href="#org7c673cd">2.9. Headers</a></li>
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<li><a href="#orgd953ad5">2.10. Low-level functions</a></li>
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<li><a href="#org7d90cca">2.11. High-level functions</a></li>
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<li><a href="#orgb23efd3">2.12. Numerical precision</a></li>
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<li><a href="#org552c2c5">2.13. Algorithms</a></li>
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<li><a href="#org151b12d">2.1. Literate programming</a></li>
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<li><a href="#org0964a42">2.2. Source code editing</a></li>
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<li><a href="#org1d97586">2.3. Choice of the programming language</a></li>
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<li><a href="#org72bf985">2.4. Coding rules</a></li>
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<li><a href="#org92fe8cb">2.5. Design of the library</a></li>
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<li><a href="#orgc7117aa">2.6. Naming conventions</a></li>
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<li><a href="#org9c50af0">2.7. Application programming interface</a></li>
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<li><a href="#org3f6eefc">2.8. Global state</a></li>
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<li><a href="#orgd292993">2.9. Headers</a></li>
|
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<li><a href="#orgdc369ff">2.10. Low-level functions</a></li>
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<li><a href="#org03599b6">2.11. High-level functions</a></li>
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<li><a href="#org1527489">2.12. Numerical precision</a></li>
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<li><a href="#org03e618a">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-org70eb4b7" class="outline-2">
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<h2 id="org70eb4b7"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org8537278" class="outline-2">
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<h2 id="org8537278"><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-org2e758ff" class="outline-2">
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<h2 id="org2e758ff"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org1677470" class="outline-2">
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<h2 id="org1677470"><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-org6481df2" class="outline-3">
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<h3 id="org6481df2"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org151b12d" class="outline-3">
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<h3 id="org151b12d"><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-orgdc0a908" class="outline-3">
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<h3 id="orgdc0a908"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org0964a42" class="outline-3">
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<h3 id="org0964a42"><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-org6f1d777" class="outline-3">
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<h3 id="org6f1d777"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org1d97586" class="outline-3">
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<h3 id="org1d97586"><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-org1648c06" class="outline-3">
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<h3 id="org1648c06"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org72bf985" class="outline-3">
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<h3 id="org72bf985"><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-org17cc0e6" class="outline-3">
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<h3 id="org17cc0e6"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org92fe8cb" class="outline-3">
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<h3 id="org92fe8cb"><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-orge9d550d" class="outline-3">
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<h3 id="orge9d550d"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-orgc7117aa" class="outline-3">
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<h3 id="orgc7117aa"><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-org897a7fb" class="outline-3">
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<h3 id="org897a7fb"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org9c50af0" class="outline-3">
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<h3 id="org9c50af0"><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-org0dd9899" class="outline-3">
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<h3 id="org0dd9899"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org3f6eefc" class="outline-3">
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||||
<h3 id="org3f6eefc"><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="org19de672">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="orgea71c95">=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-org7c673cd" class="outline-3">
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||||
<h3 id="org7c673cd"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-orgd292993" class="outline-3">
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||||
<h3 id="orgd292993"><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-orgd953ad5" class="outline-3">
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||||
<h3 id="orgd953ad5"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
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<div id="outline-container-orgdc369ff" class="outline-3">
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||||
<h3 id="orgdc369ff"><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="#org19de672"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgea71c95"><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-org7d90cca" class="outline-3">
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<h3 id="org7d90cca"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org03599b6" class="outline-3">
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<h3 id="org03599b6"><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="#org19de672"><code>context</code></a> variable.
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the <a href="#orgea71c95"><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-orgb23efd3" class="outline-3">
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<h3 id="orgb23efd3"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org1527489" class="outline-3">
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<h3 id="org1527489"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
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The number of bits of precision required for a function should be
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given as an input of low-level computational functions. This input
|
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will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#org19de672"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#orgea71c95"><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-org552c2c5" class="outline-3">
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<h3 id="org552c2c5"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org03e618a" class="outline-3">
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<h3 id="org03e618a"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
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|
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qmckl_ao.html
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qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-01-06 Thu 01:30 -->
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<!-- 2022-01-06 Thu 17:55 -->
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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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@ -333,53 +333,53 @@ 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="#org3b86f71">1. Introduction</a></li>
|
||||
<li><a href="#org55167e0">2. Context</a>
|
||||
<li><a href="#orgb830a9d">1. Introduction</a></li>
|
||||
<li><a href="#org5b556fb">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org125db26">2.1. Constant data</a>
|
||||
<li><a href="#orgc714ddf">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org0d2dccd">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org858fb2e">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc968d84">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf0221c9">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgeb00f39">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org9dd1045">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8672cad">2.1.2. Access functions</a>
|
||||
<li><a href="#org735e5b0">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6b71c8c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org64b97b4">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org5a62b0f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org0e37d9e">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c00780">2.2. Computed data</a>
|
||||
<li><a href="#orgee0bfd1">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd5ce0c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgbf1ede2">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org9f63144">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org68ba61c">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bfc07f">3. Radial part</a>
|
||||
<li><a href="#orgcfe6eb3">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org43c4310">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf6117ce">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8fe34b6">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgfbf1a98">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org74452f9">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org676de89">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54330c1">4. Polynomial part</a>
|
||||
<li><a href="#org2838ebd">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf54e37d">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgbf1c2e9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgcdf8daa">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0a4c87c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc23e714">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgdf6c8dc">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b86f71" class="outline-2">
|
||||
<h2 id="org3b86f71"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgb830a9d" class="outline-2">
|
||||
<h2 id="orgb830a9d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -432,19 +432,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55167e0" class="outline-2">
|
||||
<h2 id="org55167e0"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org5b556fb" class="outline-2">
|
||||
<h2 id="org5b556fb"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org125db26" class="outline-3">
|
||||
<h3 id="org125db26"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgc714ddf" class="outline-3">
|
||||
<h3 id="orgc714ddf"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org1bec1b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadb9145" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -618,7 +618,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org5298635"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org0f6f5aa"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -655,7 +655,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgb1319e5"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org8c4953f"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -693,17 +693,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d2dccd" class="outline-4">
|
||||
<h4 id="org0d2dccd"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org858fb2e" class="outline-4">
|
||||
<h4 id="org858fb2e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org55167e0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5b556fb">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc968d84" class="outline-5">
|
||||
<h5 id="orgc968d84"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgeb00f39" class="outline-5">
|
||||
<h5 id="orgeb00f39"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -827,8 +827,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0221c9" class="outline-5">
|
||||
<h5 id="orgf0221c9"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org9dd1045" class="outline-5">
|
||||
<h5 id="org9dd1045"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1011,17 +1011,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8672cad" class="outline-4">
|
||||
<h4 id="org8672cad"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org735e5b0" class="outline-4">
|
||||
<h4 id="org735e5b0"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org55167e0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5b556fb">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b71c8c" class="outline-5">
|
||||
<h5 id="org6b71c8c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org5a62b0f" class="outline-5">
|
||||
<h5 id="org5a62b0f"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1143,8 +1143,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64b97b4" class="outline-5">
|
||||
<h5 id="org64b97b4"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0e37d9e" class="outline-5">
|
||||
<h5 id="org0e37d9e"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1328,8 +1328,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c00780" class="outline-3">
|
||||
<h3 id="org7c00780"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgee0bfd1" class="outline-3">
|
||||
<h3 id="orgee0bfd1"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1393,8 +1393,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfd5ce0c" class="outline-4">
|
||||
<h4 id="orgfd5ce0c"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org9f63144" class="outline-4">
|
||||
<h4 id="org9f63144"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1408,8 +1408,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf1ede2" class="outline-4">
|
||||
<h4 id="orgbf1ede2"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org68ba61c" class="outline-4">
|
||||
<h4 id="org68ba61c"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1422,7 +1422,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf6117ce">3.2</a>.
|
||||
See section <a href="#org74452f9">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1435,7 +1435,7 @@ See section <a href="#orgf6117ce">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org8fe34b6">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org676de89">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#org8fe34b6">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#orgc23e714">5</a>.
|
||||
See section <a href="#orgdf6c8dc">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bfc07f" class="outline-2">
|
||||
<h2 id="org8bfc07f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgcfe6eb3" class="outline-2">
|
||||
<h2 id="orgcfe6eb3"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org43c4310" class="outline-3">
|
||||
<h3 id="org43c4310"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgfbf1a98" class="outline-3">
|
||||
<h3 id="orgfbf1a98"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1632,10 +1632,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6117ce" class="outline-3">
|
||||
<h3 id="orgf6117ce"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org74452f9" class="outline-3">
|
||||
<h3 id="org74452f9"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org8f17410" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61e4032" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1794,10 +1794,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fe34b6" class="outline-3">
|
||||
<h3 id="org8fe34b6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org676de89" class="outline-3">
|
||||
<h3 id="org676de89"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org0207274" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4eabae7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2036,8 +2036,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54330c1" class="outline-2">
|
||||
<h2 id="org54330c1"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org2838ebd" class="outline-2">
|
||||
<h2 id="org2838ebd"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2057,8 +2057,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf54e37d" class="outline-3">
|
||||
<h3 id="orgf54e37d"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgcdf8daa" class="outline-3">
|
||||
<h3 id="orgcdf8daa"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2070,7 +2070,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgea280d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5aad55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2208,8 +2208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf1c2e9" class="outline-3">
|
||||
<h3 id="orgbf1c2e9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0a4c87c" class="outline-3">
|
||||
<h3 id="org0a4c87c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2254,7 +2254,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org06d1582" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8fa1a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2514,10 +2514,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc23e714" class="outline-2">
|
||||
<h2 id="orgc23e714"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgdf6c8dc" class="outline-2">
|
||||
<h2 id="orgdf6c8dc"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="org06bdeb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org177dad8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2795,7 +2795,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,22 +333,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org43934a7">1. Matrix operations</a>
|
||||
<li><a href="#orgdbb7f91">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orged47d41">1.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6ae8de6">1.2. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org26e9bd9">1.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org5d20ea6">1.2. <code>qmckl_adjugate</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43934a7" class="outline-2">
|
||||
<h2 id="org43934a7"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgdbb7f91" class="outline-2">
|
||||
<h2 id="orgdbb7f91"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orged47d41" class="outline-3">
|
||||
<h3 id="orged47d41"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org26e9bd9" class="outline-3">
|
||||
<h3 id="org26e9bd9"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -360,7 +360,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb102c23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a555a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -580,8 +580,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ae8de6" class="outline-3">
|
||||
<h3 id="org6ae8de6"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5d20ea6" class="outline-3">
|
||||
<h3 id="org5d20ea6"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -599,7 +599,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org508af51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecb441d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,7 +855,7 @@ determinant with the inverse:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:55 -->
|
||||
<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="#org87af319">1. Context handling</a>
|
||||
<li><a href="#org82516f9">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org7d5b5fe">1.1. Data structure</a></li>
|
||||
<li><a href="#org5841d5d">1.2. Creation</a></li>
|
||||
<li><a href="#orgac3fc43">1.3. Locking</a></li>
|
||||
<li><a href="#orgf0c5562">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org58c1b1d">1.5. Destroy</a></li>
|
||||
<li><a href="#orga4ac6f1">1.1. Data structure</a></li>
|
||||
<li><a href="#org6d1f01b">1.2. Creation</a></li>
|
||||
<li><a href="#org39ee030">1.3. Locking</a></li>
|
||||
<li><a href="#org6041f8b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb7c6d60">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87af319" class="outline-2">
|
||||
<h2 id="org87af319"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org82516f9" class="outline-2">
|
||||
<h2 id="org82516f9"><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="org932e3de"><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="org0f2873e"><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-org7d5b5fe" class="outline-3">
|
||||
<h3 id="org7d5b5fe"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga4ac6f1" class="outline-3">
|
||||
<h3 id="orga4ac6f1"><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="#org5841d5d">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org58c1b1d">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf0c5562">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org6d1f01b">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgb7c6d60">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org6041f8b">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-org5841d5d" class="outline-3">
|
||||
<h3 id="org5841d5d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org6d1f01b" class="outline-3">
|
||||
<h3 id="org6d1f01b"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -508,8 +508,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgac3fc43" class="outline-3">
|
||||
<h3 id="orgac3fc43"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org39ee030" class="outline-3">
|
||||
<h3 id="org39ee030"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -554,8 +554,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0c5562" class="outline-3">
|
||||
<h3 id="orgf0c5562"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org6041f8b" class="outline-3">
|
||||
<h3 id="org6041f8b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -603,8 +603,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org58c1b1d" class="outline-3">
|
||||
<h3 id="org58c1b1d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgb7c6d60" class="outline-3">
|
||||
<h3 id="orgb7c6d60"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -658,7 +658,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd7c3904">1. Context</a>
|
||||
<li><a href="#orgb80357c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd734c5e">1.1. Data structure</a></li>
|
||||
<li><a href="#org9d43a4d">1.2. Access functions</a></li>
|
||||
<li><a href="#org519b41c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3402e16">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org84346d2">1.5. Test</a></li>
|
||||
<li><a href="#org2c2f2ea">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b1d375">1.2. Access functions</a></li>
|
||||
<li><a href="#org0874762">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2068a67">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5eec767">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ee9d46">2. Computation</a>
|
||||
<li><a href="#org91d7183">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9fe945d">2.1. Determinant matrix</a>
|
||||
<li><a href="#orga6a7090">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org5e9870c">2.1.1. Get</a></li>
|
||||
<li><a href="#orga13e234">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3aae634">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga2547a7">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4581e35">2.1.5. Test</a></li>
|
||||
<li><a href="#org2433141">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb70c7cb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org78cce41">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org1a27e68">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org74cce2e">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org607c596">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org6a7850e">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8c0b42">2.2.1. Get</a></li>
|
||||
<li><a href="#orgced3278">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd2141ca">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb5e2d17">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgadba76e">2.2.1. Get</a></li>
|
||||
<li><a href="#org9fdb52c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3dede69">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org95fd860">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7c3904" class="outline-2">
|
||||
<h2 id="orgd7c3904"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb80357c" class="outline-2">
|
||||
<h2 id="orgb80357c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd734c5e" class="outline-3">
|
||||
<h3 id="orgd734c5e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2c2f2ea" class="outline-3">
|
||||
<h3 id="org2c2f2ea"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d43a4d" class="outline-3">
|
||||
<h3 id="org9d43a4d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7b1d375" class="outline-3">
|
||||
<h3 id="org7b1d375"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org519b41c" class="outline-3">
|
||||
<h3 id="org519b41c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0874762" class="outline-3">
|
||||
<h3 id="org0874762"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3402e16" class="outline-3">
|
||||
<h3 id="org3402e16"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org2068a67" class="outline-3">
|
||||
<h3 id="org2068a67"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org84346d2" class="outline-3">
|
||||
<h3 id="org84346d2"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org5eec767" class="outline-3">
|
||||
<h3 id="org5eec767"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4ee9d46" class="outline-2">
|
||||
<h2 id="org4ee9d46"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org91d7183" class="outline-2">
|
||||
<h2 id="org91d7183"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9fe945d" class="outline-3">
|
||||
<h3 id="org9fe945d"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orga6a7090" class="outline-3">
|
||||
<h3 id="orga6a7090"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e9870c" class="outline-4">
|
||||
<h4 id="org5e9870c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2433141" class="outline-4">
|
||||
<h4 id="org2433141"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga13e234" class="outline-4">
|
||||
<h4 id="orga13e234"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb70c7cb" class="outline-4">
|
||||
<h4 id="orgb70c7cb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aae634" class="outline-4">
|
||||
<h4 id="org3aae634"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org78cce41" class="outline-4">
|
||||
<h4 id="org78cce41"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org0688fbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c0a500" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2547a7" class="outline-4">
|
||||
<h4 id="orga2547a7"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org1a27e68" class="outline-4">
|
||||
<h4 id="org1a27e68"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org3c92be0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45b089a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4581e35" class="outline-4">
|
||||
<h4 id="org4581e35"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org74cce2e" class="outline-4">
|
||||
<h4 id="org74cce2e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org607c596" class="outline-3">
|
||||
<h3 id="org607c596"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org6a7850e" class="outline-3">
|
||||
<h3 id="org6a7850e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8c0b42" class="outline-4">
|
||||
<h4 id="orgf8c0b42"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgadba76e" class="outline-4">
|
||||
<h4 id="orgadba76e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgced3278" class="outline-4">
|
||||
<h4 id="orgced3278"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9fdb52c" class="outline-4">
|
||||
<h4 id="org9fdb52c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2141ca" class="outline-4">
|
||||
<h4 id="orgd2141ca"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3dede69" class="outline-4">
|
||||
<h4 id="org3dede69"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgbfeac8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fd75b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5e2d17" class="outline-4">
|
||||
<h4 id="orgb5e2d17"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org95fd860" class="outline-4">
|
||||
<h4 id="org95fd860"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgdb5f99b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf958a19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org661c037">1. Squared distance</a>
|
||||
<li><a href="#org0646a63">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga4f7403">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org415679f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3df98a2">1.1.1. Performance</a></li>
|
||||
<li><a href="#org745eae1">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef6fecb">2. Distance</a>
|
||||
<li><a href="#orgb4cd068">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org03de45d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgb1fd7df">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1a6364f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga6c8b11">2.1.2. C header</a></li>
|
||||
<li><a href="#org1264797">2.1.3. Source</a></li>
|
||||
<li><a href="#org4666ae2">2.1.4. Performance</a></li>
|
||||
<li><a href="#org576bf39">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8268fb5">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcd82324">2.1.3. Source</a></li>
|
||||
<li><a href="#orgccb0ab3">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f4d5c5">3. Rescaled Distance</a>
|
||||
<li><a href="#org26f9e66">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0c05035">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org81c2beb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf548f4f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org19cfbb2">3.1.2. C header</a></li>
|
||||
<li><a href="#org91880af">3.1.3. Source</a></li>
|
||||
<li><a href="#org668986a">3.1.4. Performance</a></li>
|
||||
<li><a href="#org0f20edb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org836a7c1">3.1.2. C header</a></li>
|
||||
<li><a href="#org7a06fe1">3.1.3. Source</a></li>
|
||||
<li><a href="#orga26b6b3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2958eaa">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgf0a16cc">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org93bb3aa">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org6ce3bb1">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org661c037" class="outline-2">
|
||||
<h2 id="org661c037"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org0646a63" class="outline-2">
|
||||
<h2 id="org0646a63"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga4f7403" class="outline-3">
|
||||
<h3 id="orga4f7403"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org415679f" class="outline-3">
|
||||
<h3 id="org415679f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org30c3515" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb381bd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3df98a2" class="outline-4">
|
||||
<h4 id="org3df98a2"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org745eae1" class="outline-4">
|
||||
<h4 id="org745eae1"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgef6fecb" class="outline-2">
|
||||
<h2 id="orgef6fecb"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgb4cd068" class="outline-2">
|
||||
<h2 id="orgb4cd068"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org03de45d" class="outline-3">
|
||||
<h3 id="org03de45d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgb1fd7df" class="outline-3">
|
||||
<h3 id="orgb1fd7df"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org52d18c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2e866e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a6364f" class="outline-4">
|
||||
<h4 id="org1a6364f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org576bf39" class="outline-4">
|
||||
<h4 id="org576bf39"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6c8b11" class="outline-4">
|
||||
<h4 id="orga6c8b11"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8268fb5" class="outline-4">
|
||||
<h4 id="org8268fb5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1264797" class="outline-4">
|
||||
<h4 id="org1264797"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcd82324" class="outline-4">
|
||||
<h4 id="orgcd82324"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4666ae2" class="outline-4">
|
||||
<h4 id="org4666ae2"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgccb0ab3" class="outline-4">
|
||||
<h4 id="orgccb0ab3"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f4d5c5" class="outline-2">
|
||||
<h2 id="org9f4d5c5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org26f9e66" class="outline-2">
|
||||
<h2 id="org26f9e66"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0c05035" class="outline-3">
|
||||
<h3 id="org0c05035"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org81c2beb" class="outline-3">
|
||||
<h3 id="org81c2beb"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org521eabe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org624ffd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf548f4f" class="outline-4">
|
||||
<h4 id="orgf548f4f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0f20edb" class="outline-4">
|
||||
<h4 id="org0f20edb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19cfbb2" class="outline-4">
|
||||
<h4 id="org19cfbb2"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org836a7c1" class="outline-4">
|
||||
<h4 id="org836a7c1"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91880af" class="outline-4">
|
||||
<h4 id="org91880af"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7a06fe1" class="outline-4">
|
||||
<h4 id="org7a06fe1"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org668986a" class="outline-4">
|
||||
<h4 id="org668986a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga26b6b3" class="outline-4">
|
||||
<h4 id="orga26b6b3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2958eaa" class="outline-2">
|
||||
<h2 id="org2958eaa"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgf0a16cc" class="outline-2">
|
||||
<h2 id="orgf0a16cc"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org93bb3aa" class="outline-3">
|
||||
<h3 id="org93bb3aa"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org6ce3bb1" class="outline-3">
|
||||
<h3 id="org6ce3bb1"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org291bca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga54de5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,77 +333,77 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org21af714">1. Context</a>
|
||||
<li><a href="#orgad6ce31">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org53d8003">1.1. Data structure</a></li>
|
||||
<li><a href="#org673dc5e">1.2. Access functions</a>
|
||||
<li><a href="#org9e1bcbe">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc54b574">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7adec37">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org5c83d48">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org6f239e7">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org1bda9dd">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org87266fd">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org6ff1e98">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd36a9b4">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgc0e70aa">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a0c5e2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd7e05ee">1.4. Test</a></li>
|
||||
<li><a href="#org37e580e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org82636c3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2b1a18">2. Computation</a>
|
||||
<li><a href="#orgf1a6106">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4d9f378">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org137001e">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbae863e">2.1.1. Get</a></li>
|
||||
<li><a href="#org4468ae2">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgde8e1a4">2.1.3. Test</a></li>
|
||||
<li><a href="#org8b9ff75">2.1.1. Get</a></li>
|
||||
<li><a href="#org8cedcee">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2f88b62">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0e4dbc">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgf705de4">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org52cd1e0">2.2.1. Get</a></li>
|
||||
<li><a href="#org986ae25">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3847090">2.2.3. Test</a></li>
|
||||
<li><a href="#org55e8ada">2.2.1. Get</a></li>
|
||||
<li><a href="#org8415fd1">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga079af2">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge496305">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgd0906bc">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org1fa4d45">2.3.1. Get</a></li>
|
||||
<li><a href="#org2546dd6">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgba36d11">2.3.3. Test</a></li>
|
||||
<li><a href="#org5ee164e">2.3.1. Get</a></li>
|
||||
<li><a href="#org3e3a3ce">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5c322a4">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org96bc721">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org4178660">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0c9ef8d">2.4.1. Get</a></li>
|
||||
<li><a href="#org6a947a5">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4160045">2.4.3. Test</a></li>
|
||||
<li><a href="#org1ff1d0e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgad27c08">2.4.2. Compute</a></li>
|
||||
<li><a href="#org843717e">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeec9a12">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org9ae871d">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8d74341">2.5.1. Get</a></li>
|
||||
<li><a href="#orgc73a365">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga811e7c">2.5.3. Test</a></li>
|
||||
<li><a href="#org2dd232b">2.5.1. Get</a></li>
|
||||
<li><a href="#org4bb3469">2.5.2. Compute</a></li>
|
||||
<li><a href="#org6bdbd06">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6268028">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org41da71f">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org88bc8a0">2.6.1. Get</a></li>
|
||||
<li><a href="#orge4858b0">2.6.2. Compute</a></li>
|
||||
<li><a href="#org6f3087e">2.6.3. Test</a></li>
|
||||
<li><a href="#org3741039">2.6.1. Get</a></li>
|
||||
<li><a href="#org1862b47">2.6.2. Compute</a></li>
|
||||
<li><a href="#org8ced8b0">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f46585">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org81bf9f9">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org7e57ee6">2.7.1. Get</a></li>
|
||||
<li><a href="#org25ac5e1">2.7.2. Compute</a></li>
|
||||
<li><a href="#org13865e4">2.7.3. Test</a></li>
|
||||
<li><a href="#org2759ea2">2.7.1. Get</a></li>
|
||||
<li><a href="#org13a78d4">2.7.2. Compute</a></li>
|
||||
<li><a href="#org7b5a974">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org619db87">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org6a605ee">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe2bc45">2.8.1. Get</a></li>
|
||||
<li><a href="#org31134aa">2.8.2. Compute</a></li>
|
||||
<li><a href="#org667fd15">2.8.3. Test</a></li>
|
||||
<li><a href="#org359eb72">2.8.1. Get</a></li>
|
||||
<li><a href="#org92f9036">2.8.2. Compute</a></li>
|
||||
<li><a href="#org231dfc8">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -412,8 +412,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21af714" class="outline-2">
|
||||
<h2 id="org21af714"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgad6ce31" class="outline-2">
|
||||
<h2 id="orgad6ce31"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -626,8 +626,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53d8003" class="outline-3">
|
||||
<h3 id="org53d8003"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9e1bcbe" class="outline-3">
|
||||
<h3 id="org9e1bcbe"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -706,8 +706,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org673dc5e" class="outline-3">
|
||||
<h3 id="org673dc5e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc54b574" class="outline-3">
|
||||
<h3 id="orgc54b574"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -719,12 +719,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7adec37" class="outline-4">
|
||||
<h4 id="org7adec37"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org87266fd" class="outline-4">
|
||||
<h4 id="org87266fd"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c83d48" class="outline-4">
|
||||
<h4 id="org5c83d48"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org6ff1e98" class="outline-4">
|
||||
<h4 id="org6ff1e98"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -733,12 +733,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f239e7" class="outline-4">
|
||||
<h4 id="org6f239e7"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgd36a9b4" class="outline-4">
|
||||
<h4 id="orgd36a9b4"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bda9dd" class="outline-4">
|
||||
<h4 id="org1bda9dd"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgc0e70aa" class="outline-4">
|
||||
<h4 id="orgc0e70aa"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -782,8 +782,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4a0c5e2" class="outline-3">
|
||||
<h3 id="org4a0c5e2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org37e580e" class="outline-3">
|
||||
<h3 id="org37e580e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -870,8 +870,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7e05ee" class="outline-3">
|
||||
<h3 id="orgd7e05ee"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org82636c3" class="outline-3">
|
||||
<h3 id="org82636c3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -977,8 +977,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2b1a18" class="outline-2">
|
||||
<h2 id="orgc2b1a18"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf1a6106" class="outline-2">
|
||||
<h2 id="orgf1a6106"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -991,12 +991,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d9f378" class="outline-3">
|
||||
<h3 id="org4d9f378"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org137001e" class="outline-3">
|
||||
<h3 id="org137001e"><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-orgbae863e" class="outline-4">
|
||||
<h4 id="orgbae863e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8b9ff75" class="outline-4">
|
||||
<h4 id="org8b9ff75"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -1005,10 +1005,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4468ae2" class="outline-4">
|
||||
<h4 id="org4468ae2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8cedcee" class="outline-4">
|
||||
<h4 id="org8cedcee"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge8584e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d983cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1112,8 +1112,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde8e1a4" class="outline-4">
|
||||
<h4 id="orgde8e1a4"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2f88b62" class="outline-4">
|
||||
<h4 id="org2f88b62"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1147,8 +1147,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0e4dbc" class="outline-3">
|
||||
<h3 id="orgc0e4dbc"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgf705de4" class="outline-3">
|
||||
<h3 id="orgf705de4"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1166,8 +1166,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52cd1e0" class="outline-4">
|
||||
<h4 id="org52cd1e0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org55e8ada" class="outline-4">
|
||||
<h4 id="org55e8ada"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1176,10 +1176,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org986ae25" class="outline-4">
|
||||
<h4 id="org986ae25"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org8415fd1" class="outline-4">
|
||||
<h4 id="org8415fd1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org7d5daa6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24eb8d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1292,8 +1292,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3847090" class="outline-4">
|
||||
<h4 id="org3847090"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga079af2" class="outline-4">
|
||||
<h4 id="orga079af2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1327,8 +1327,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge496305" class="outline-3">
|
||||
<h3 id="orge496305"><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-orgd0906bc" class="outline-3">
|
||||
<h3 id="orgd0906bc"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1340,8 +1340,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fa4d45" class="outline-4">
|
||||
<h4 id="org1fa4d45"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5ee164e" class="outline-4">
|
||||
<h4 id="org5ee164e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1350,10 +1350,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2546dd6" class="outline-4">
|
||||
<h4 id="org2546dd6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org3e3a3ce" class="outline-4">
|
||||
<h4 id="org3e3a3ce"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org4da01f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf0885d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1466,8 +1466,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba36d11" class="outline-4">
|
||||
<h4 id="orgba36d11"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5c322a4" class="outline-4">
|
||||
<h4 id="org5c322a4"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1502,8 +1502,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96bc721" class="outline-3">
|
||||
<h3 id="org96bc721"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4178660" class="outline-3">
|
||||
<h3 id="org4178660"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1521,8 +1521,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c9ef8d" class="outline-4">
|
||||
<h4 id="org0c9ef8d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org1ff1d0e" class="outline-4">
|
||||
<h4 id="org1ff1d0e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
@ -1531,10 +1531,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a947a5" class="outline-4">
|
||||
<h4 id="org6a947a5"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgad27c08" class="outline-4">
|
||||
<h4 id="orgad27c08"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org11f37f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org629c818" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1650,8 +1650,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4160045" class="outline-4">
|
||||
<h4 id="org4160045"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org843717e" class="outline-4">
|
||||
<h4 id="org843717e"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1663,12 +1663,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeec9a12" class="outline-3">
|
||||
<h3 id="orgeec9a12"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org9ae871d" class="outline-3">
|
||||
<h3 id="org9ae871d"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org8d74341" class="outline-4">
|
||||
<h4 id="org8d74341"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2dd232b" class="outline-4">
|
||||
<h4 id="org2dd232b"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1677,10 +1677,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc73a365" class="outline-4">
|
||||
<h4 id="orgc73a365"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org4bb3469" class="outline-4">
|
||||
<h4 id="org4bb3469"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8a73af3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf832047" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1805,8 +1805,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga811e7c" class="outline-4">
|
||||
<h4 id="orga811e7c"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org6bdbd06" class="outline-4">
|
||||
<h4 id="org6bdbd06"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1854,8 +1854,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6268028" class="outline-3">
|
||||
<h3 id="org6268028"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org41da71f" class="outline-3">
|
||||
<h3 id="org41da71f"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1873,8 +1873,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88bc8a0" class="outline-4">
|
||||
<h4 id="org88bc8a0"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org3741039" class="outline-4">
|
||||
<h4 id="org3741039"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1883,10 +1883,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4858b0" class="outline-4">
|
||||
<h4 id="orge4858b0"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org1862b47" class="outline-4">
|
||||
<h4 id="org1862b47"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org31b69ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a971e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2026,8 +2026,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f3087e" class="outline-4">
|
||||
<h4 id="org6f3087e"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org8ced8b0" class="outline-4">
|
||||
<h4 id="org8ced8b0"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2075,8 +2075,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f46585" class="outline-3">
|
||||
<h3 id="org2f46585"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org81bf9f9" class="outline-3">
|
||||
<h3 id="org81bf9f9"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2088,8 +2088,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e57ee6" class="outline-4">
|
||||
<h4 id="org7e57ee6"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org2759ea2" class="outline-4">
|
||||
<h4 id="org2759ea2"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2098,10 +2098,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25ac5e1" class="outline-4">
|
||||
<h4 id="org25ac5e1"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org13a78d4" class="outline-4">
|
||||
<h4 id="org13a78d4"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org1a6fcf5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga3f16ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2242,8 +2242,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13865e4" class="outline-4">
|
||||
<h4 id="org13865e4"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org7b5a974" class="outline-4">
|
||||
<h4 id="org7b5a974"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2295,8 +2295,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org619db87" class="outline-3">
|
||||
<h3 id="org619db87"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org6a605ee" class="outline-3">
|
||||
<h3 id="org6a605ee"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2314,8 +2314,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe2bc45" class="outline-4">
|
||||
<h4 id="orgfe2bc45"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org359eb72" class="outline-4">
|
||||
<h4 id="org359eb72"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
@ -2324,10 +2324,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31134aa" class="outline-4">
|
||||
<h4 id="org31134aa"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org92f9036" class="outline-4">
|
||||
<h4 id="org92f9036"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgebb3a4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b11dda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2461,8 +2461,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org667fd15" class="outline-4">
|
||||
<h4 id="org667fd15"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org231dfc8" class="outline-4">
|
||||
<h4 id="org231dfc8"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2478,7 +2478,7 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:55 -->
|
||||
<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="#orgcbc41ae">1. Decoding errors</a></li>
|
||||
<li><a href="#org8a6dd62">2. Data structure in context</a></li>
|
||||
<li><a href="#org46605ff">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf8294ca">4. Get the error</a></li>
|
||||
<li><a href="#org505abe1">5. Failing</a></li>
|
||||
<li><a href="#orgfed2fef">1. Decoding errors</a></li>
|
||||
<li><a href="#orga1ead26">2. Data structure in context</a></li>
|
||||
<li><a href="#org66753bc">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9118c8d">4. Get the error</a></li>
|
||||
<li><a href="#orgcbab7b9">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbc41ae" class="outline-2">
|
||||
<h2 id="orgcbc41ae"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgfed2fef" class="outline-2">
|
||||
<h2 id="orgfed2fef"><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-org8a6dd62" class="outline-2">
|
||||
<h2 id="org8a6dd62"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orga1ead26" class="outline-2">
|
||||
<h2 id="orga1ead26"><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-org46605ff" class="outline-2">
|
||||
<h2 id="org46605ff"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org66753bc" class="outline-2">
|
||||
<h2 id="org66753bc"><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-orgf8294ca" class="outline-2">
|
||||
<h2 id="orgf8294ca"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org9118c8d" class="outline-2">
|
||||
<h2 id="org9118c8d"><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-org505abe1" class="outline-2">
|
||||
<h2 id="org505abe1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgcbab7b9" class="outline-2">
|
||||
<h2 id="orgcbab7b9"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#org1cbafba">1. Context</a>
|
||||
<li><a href="#org2e47222">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0b2078e">1.1. Data structure</a></li>
|
||||
<li><a href="#org77e7925">1.2. Access functions</a></li>
|
||||
<li><a href="#org1b759c7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9af5ab5">1.4. Test</a></li>
|
||||
<li><a href="#org7a6d699">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc5565dc">1.2. Access functions</a></li>
|
||||
<li><a href="#org17e3357">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2083a2f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09578c2">2. Computation</a>
|
||||
<li><a href="#orgced0065">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1dce7a">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org852f736">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgea996be">2.1.1. Get</a></li>
|
||||
<li><a href="#orgede41be">2.1.2. Compute</a></li>
|
||||
<li><a href="#org741347f">2.1.3. Test</a></li>
|
||||
<li><a href="#org149c0f2">2.1.1. Get</a></li>
|
||||
<li><a href="#org01d04cd">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgae52940">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7384ee4">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org6ef18c1">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7153c91">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd558de1">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgee8716a">2.2.3. Test</a></li>
|
||||
<li><a href="#org456dff8">2.2.1. Get</a></li>
|
||||
<li><a href="#org267063c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga2c6a2b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb79825">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org0583072">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org730f443">2.3.1. Get</a></li>
|
||||
<li><a href="#org5be9319">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge0a2bfd">2.3.3. Test</a></li>
|
||||
<li><a href="#orgbba9165">2.3.1. Get</a></li>
|
||||
<li><a href="#org1acd5b5">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgaa45ff6">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51f480b">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org002ccde">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf48922f">2.4.1. Get</a></li>
|
||||
<li><a href="#org122875e">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc664c1c">2.4.3. Test</a></li>
|
||||
<li><a href="#orga9d09d1">2.4.1. Get</a></li>
|
||||
<li><a href="#org3fc39a7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6974dbe">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c63003">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org4f3afcd">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgabc5404">2.5.1. Get</a></li>
|
||||
<li><a href="#orge133901">2.5.2. Compute</a></li>
|
||||
<li><a href="#org526ba55">2.5.3. Test</a></li>
|
||||
<li><a href="#org97f158a">2.5.1. Get</a></li>
|
||||
<li><a href="#org9405b48">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga4a5038">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2be646">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgb9dd9db">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org0be5ba8">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd2840e5">2.6.2. Compute</a></li>
|
||||
<li><a href="#org9f80e96">2.6.3. Test</a></li>
|
||||
<li><a href="#org9284ca0">2.6.1. Get</a></li>
|
||||
<li><a href="#orgfd624dc">2.6.2. Compute</a></li>
|
||||
<li><a href="#org2b99f51">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge51d618">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org95cdcee">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org15c34d1">2.7.1. Get</a></li>
|
||||
<li><a href="#orgd66aef5">2.7.2. Compute</a></li>
|
||||
<li><a href="#org37bd684">2.7.3. Test</a></li>
|
||||
<li><a href="#org1c98bc6">2.7.1. Get</a></li>
|
||||
<li><a href="#orgbf49c56">2.7.2. Compute</a></li>
|
||||
<li><a href="#org2dc16f3">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13e6388">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org110c219">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orge2a950b">2.8.1. Get</a></li>
|
||||
<li><a href="#org6f1ff69">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6ef272e">2.8.3. Test</a></li>
|
||||
<li><a href="#org688f009">2.8.1. Get</a></li>
|
||||
<li><a href="#org6b3097f">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6d7a27d">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa4dd7a">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orga80a46c">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9fc8b3">2.9.1. Get</a></li>
|
||||
<li><a href="#orge39b758">2.9.2. Compute</a></li>
|
||||
<li><a href="#orge29c7e1">2.9.3. Test</a></li>
|
||||
<li><a href="#org4a2c00a">2.9.1. Get</a></li>
|
||||
<li><a href="#org4c849ba">2.9.2. Compute</a></li>
|
||||
<li><a href="#org995a2c1">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5cb08dd">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org19d5c41">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga793c4f">2.10.1. Get</a></li>
|
||||
<li><a href="#org70a798c">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org4ffee95">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org34a3b0d">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8e2aee5">2.10.5. Test</a></li>
|
||||
<li><a href="#org712fbc4">2.10.1. Get</a></li>
|
||||
<li><a href="#org9ef7c89">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgc2dc542">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org803e050">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orga574b66">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc52ba73">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org2be444f">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org37f8082">2.11.1. Get</a></li>
|
||||
<li><a href="#org72d021e">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgb360764">2.11.3. Test</a></li>
|
||||
<li><a href="#orgaa14747">2.11.1. Get</a></li>
|
||||
<li><a href="#orgf4d241e">2.11.2. Compute</a></li>
|
||||
<li><a href="#org7e7bbee">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e293e1">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org8541654">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orga342e11">2.12.1. Get</a></li>
|
||||
<li><a href="#org0fa0832">2.12.2. Compute</a></li>
|
||||
<li><a href="#orgb729242">2.12.3. Test</a></li>
|
||||
<li><a href="#org39c36b2">2.12.1. Get</a></li>
|
||||
<li><a href="#org04abd45">2.12.2. Compute</a></li>
|
||||
<li><a href="#org3282d33">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-org1cbafba" class="outline-2">
|
||||
<h2 id="org1cbafba"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2e47222" class="outline-2">
|
||||
<h2 id="org2e47222"><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="orgaaa1e64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71e70b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -770,7 +770,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgb1bd7d5"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="orgbe0c58e"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -920,8 +920,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b2078e" class="outline-3">
|
||||
<h3 id="org0b2078e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7a6d699" class="outline-3">
|
||||
<h3 id="org7a6d699"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||
@ -1008,8 +1008,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77e7925" class="outline-3">
|
||||
<h3 id="org77e7925"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc5565dc" class="outline-3">
|
||||
<h3 id="orgc5565dc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -1029,8 +1029,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b759c7" class="outline-3">
|
||||
<h3 id="org1b759c7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org17e3357" class="outline-3">
|
||||
<h3 id="org17e3357"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1056,8 +1056,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af5ab5" class="outline-3">
|
||||
<h3 id="org9af5ab5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2083a2f" class="outline-3">
|
||||
<h3 id="org2083a2f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1232,8 +1232,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09578c2" class="outline-2">
|
||||
<h2 id="org09578c2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgced0065" class="outline-2">
|
||||
<h2 id="orgced0065"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1246,8 +1246,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1dce7a" class="outline-3">
|
||||
<h3 id="orgd1dce7a"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org852f736" class="outline-3">
|
||||
<h3 id="org852f736"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1262,8 +1262,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea996be" class="outline-4">
|
||||
<h4 id="orgea996be"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org149c0f2" class="outline-4">
|
||||
<h4 id="org149c0f2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_asymp_jasb</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">asymp_jasb</span>);
|
||||
@ -1272,10 +1272,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgede41be" class="outline-4">
|
||||
<h4 id="orgede41be"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org01d04cd" class="outline-4">
|
||||
<h4 id="org01d04cd"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgbb9742b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd535c73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1388,8 +1388,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org741347f" class="outline-4">
|
||||
<h4 id="org741347f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgae52940" class="outline-4">
|
||||
<h4 id="orgae52940"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1441,8 +1441,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7384ee4" class="outline-3">
|
||||
<h3 id="org7384ee4"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org6ef18c1" class="outline-3">
|
||||
<h3 id="org6ef18c1"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1457,8 +1457,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7153c91" class="outline-4">
|
||||
<h4 id="org7153c91"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org456dff8" class="outline-4">
|
||||
<h4 id="org456dff8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee</span>);
|
||||
@ -1467,10 +1467,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd558de1" class="outline-4">
|
||||
<h4 id="orgd558de1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org267063c" class="outline-4">
|
||||
<h4 id="org267063c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdd8d0d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf6bfea2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1645,8 +1645,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgee8716a" class="outline-4">
|
||||
<h4 id="orgee8716a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga2c6a2b" class="outline-4">
|
||||
<h4 id="orga2c6a2b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1664,8 +1664,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb79825" class="outline-3">
|
||||
<h3 id="orgfb79825"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org0583072" class="outline-3">
|
||||
<h3 id="org0583072"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1680,8 +1680,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org730f443" class="outline-4">
|
||||
<h4 id="org730f443"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgbba9165" class="outline-4">
|
||||
<h4 id="orgbba9165"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee_deriv_e</span>);
|
||||
@ -1690,10 +1690,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be9319" class="outline-4">
|
||||
<h4 id="org5be9319"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1acd5b5" class="outline-4">
|
||||
<h4 id="org1acd5b5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org47ec533" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org30af3a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1908,8 +1908,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge0a2bfd" class="outline-4">
|
||||
<h4 id="orge0a2bfd"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgaa45ff6" class="outline-4">
|
||||
<h4 id="orgaa45ff6"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1931,8 +1931,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51f480b" class="outline-3">
|
||||
<h3 id="org51f480b"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org002ccde" class="outline-3">
|
||||
<h3 id="org002ccde"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1947,8 +1947,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf48922f" class="outline-4">
|
||||
<h4 id="orgf48922f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga9d09d1" class="outline-4">
|
||||
<h4 id="orga9d09d1"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en</span>);
|
||||
@ -1957,10 +1957,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org122875e" class="outline-4">
|
||||
<h4 id="org122875e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org3fc39a7" class="outline-4">
|
||||
<h4 id="org3fc39a7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org45bec73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05ac1ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2142,8 +2142,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc664c1c" class="outline-4">
|
||||
<h4 id="orgc664c1c"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6974dbe" class="outline-4">
|
||||
<h4 id="org6974dbe"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2161,8 +2161,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c63003" class="outline-3">
|
||||
<h3 id="org1c63003"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org4f3afcd" class="outline-3">
|
||||
<h3 id="org4f3afcd"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2175,8 +2175,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabc5404" class="outline-4">
|
||||
<h4 id="orgabc5404"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org97f158a" class="outline-4">
|
||||
<h4 id="org97f158a"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en_deriv_e</span>);
|
||||
@ -2185,10 +2185,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge133901" class="outline-4">
|
||||
<h4 id="orge133901"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org9405b48" class="outline-4">
|
||||
<h4 id="org9405b48"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org1c72d67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1137611" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2409,8 +2409,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org526ba55" class="outline-4">
|
||||
<h4 id="org526ba55"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orga4a5038" class="outline-4">
|
||||
<h4 id="orga4a5038"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2432,8 +2432,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2be646" class="outline-3">
|
||||
<h3 id="orgf2be646"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgb9dd9db" class="outline-3">
|
||||
<h3 id="orgb9dd9db"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2451,8 +2451,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0be5ba8" class="outline-4">
|
||||
<h4 id="org0be5ba8"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org9284ca0" class="outline-4">
|
||||
<h4 id="org9284ca0"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -2461,10 +2461,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2840e5" class="outline-4">
|
||||
<h4 id="orgd2840e5"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfd624dc" class="outline-4">
|
||||
<h4 id="orgfd624dc"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org5e51a8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3cbcf1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2638,8 +2638,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f80e96" class="outline-4">
|
||||
<h4 id="org9f80e96"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org2b99f51" class="outline-4">
|
||||
<h4 id="org2b99f51"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2662,8 +2662,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge51d618" class="outline-3">
|
||||
<h3 id="orge51d618"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org95cdcee" class="outline-3">
|
||||
<h3 id="org95cdcee"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2678,8 +2678,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org15c34d1" class="outline-4">
|
||||
<h4 id="org15c34d1"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org1c98bc6" class="outline-4">
|
||||
<h4 id="org1c98bc6"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -2688,10 +2688,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd66aef5" class="outline-4">
|
||||
<h4 id="orgd66aef5"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbf49c56" class="outline-4">
|
||||
<h4 id="orgbf49c56"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgab5f05e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b37f3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2878,8 +2878,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org37bd684" class="outline-4">
|
||||
<h4 id="org37bd684"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org2dc16f3" class="outline-4">
|
||||
<h4 id="org2dc16f3"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13e6388" class="outline-3">
|
||||
<h3 id="org13e6388"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org110c219" class="outline-3">
|
||||
<h3 id="org110c219"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2a950b" class="outline-4">
|
||||
<h4 id="orge2a950b"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org688f009" class="outline-4">
|
||||
<h4 id="org688f009"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -2928,10 +2928,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f1ff69" class="outline-4">
|
||||
<h4 id="org6f1ff69"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org6b3097f" class="outline-4">
|
||||
<h4 id="org6b3097f"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org6286625" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge944eb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3095,8 +3095,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ef272e" class="outline-4">
|
||||
<h4 id="org6ef272e"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org6d7a27d" class="outline-4">
|
||||
<h4 id="org6d7a27d"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3118,8 +3118,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa4dd7a" class="outline-3">
|
||||
<h3 id="orgaa4dd7a"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orga80a46c" class="outline-3">
|
||||
<h3 id="orga80a46c"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3128,8 +3128,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb9fc8b3" class="outline-4">
|
||||
<h4 id="orgb9fc8b3"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org4a2c00a" class="outline-4">
|
||||
<h4 id="org4a2c00a"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -3138,10 +3138,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge39b758" class="outline-4">
|
||||
<h4 id="orge39b758"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org4c849ba" class="outline-4">
|
||||
<h4 id="org4c849ba"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org996b36a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org480009f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3351,8 +3351,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge29c7e1" class="outline-4">
|
||||
<h4 id="orge29c7e1"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-org995a2c1" class="outline-4">
|
||||
<h4 id="org995a2c1"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3374,8 +3374,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cb08dd" class="outline-3">
|
||||
<h3 id="org5cb08dd"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org19d5c41" class="outline-3">
|
||||
<h3 id="org19d5c41"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3384,8 +3384,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga793c4f" class="outline-4">
|
||||
<h4 id="orga793c4f"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org712fbc4" class="outline-4">
|
||||
<h4 id="org712fbc4"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3396,10 +3396,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70a798c" class="outline-4">
|
||||
<h4 id="org70a798c"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org9ef7c89" class="outline-4">
|
||||
<h4 id="org9ef7c89"><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="orge85a4c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80f192d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3497,10 +3497,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ffee95" class="outline-4">
|
||||
<h4 id="org4ffee95"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgc2dc542" class="outline-4">
|
||||
<h4 id="orgc2dc542"><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="org432e970" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org140bca6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3634,10 +3634,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org34a3b0d" class="outline-4">
|
||||
<h4 id="org34a3b0d"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org803e050" class="outline-4">
|
||||
<h4 id="org803e050"><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="org8982583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5638434" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3755,8 +3755,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8e2aee5" class="outline-4">
|
||||
<h4 id="org8e2aee5"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-orga574b66" class="outline-4">
|
||||
<h4 id="orga574b66"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3768,8 +3768,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc52ba73" class="outline-3">
|
||||
<h3 id="orgc52ba73"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org2be444f" class="outline-3">
|
||||
<h3 id="org2be444f"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -3781,8 +3781,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37f8082" class="outline-4">
|
||||
<h4 id="org37f8082"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgaa14747" class="outline-4">
|
||||
<h4 id="orgaa14747"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een</span>);
|
||||
@ -3791,10 +3791,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72d021e" class="outline-4">
|
||||
<h4 id="org72d021e"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf4d241e" class="outline-4">
|
||||
<h4 id="orgf4d241e"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgcf610a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c0e1a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3990,8 +3990,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb360764" class="outline-4">
|
||||
<h4 id="orgb360764"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-org7e7bbee" class="outline-4">
|
||||
<h4 id="org7e7bbee"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4007,8 +4007,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e293e1" class="outline-3">
|
||||
<h3 id="org5e293e1"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org8541654" class="outline-3">
|
||||
<h3 id="org8541654"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4020,8 +4020,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga342e11" class="outline-4">
|
||||
<h4 id="orga342e11"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org39c36b2" class="outline-4">
|
||||
<h4 id="org39c36b2"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een_deriv_e</span>);
|
||||
@ -4030,10 +4030,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fa0832" class="outline-4">
|
||||
<h4 id="org0fa0832"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org04abd45" class="outline-4">
|
||||
<h4 id="org04abd45"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="orgc8daeff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7018052" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4266,8 +4266,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb729242" class="outline-4">
|
||||
<h4 id="orgb729242"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org3282d33" class="outline-4">
|
||||
<h4 id="org3282d33"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4286,7 +4286,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5b50826">1. Context</a>
|
||||
<li><a href="#org7c8ff6f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org23ab80a">1.1. Data structure</a></li>
|
||||
<li><a href="#org66a95f9">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33ff645">2. Computation</a>
|
||||
<li><a href="#org75ace1e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge5732f7">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge2aa921">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge019164">2.1.1. Get</a></li>
|
||||
<li><a href="#org09e342c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org09952a1">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgcf196f1">2.1.4. Test</a></li>
|
||||
<li><a href="#orge01ab79">2.1.1. Get</a></li>
|
||||
<li><a href="#org076e5fc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2aa3cf0">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org94b0adc">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d4b7c2">2.2. Potential energy</a>
|
||||
<li><a href="#org4e6f41c">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4753fd7">2.2.1. Get</a></li>
|
||||
<li><a href="#org1368174">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf94eb0f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgf27c27a">2.2.4. Test</a></li>
|
||||
<li><a href="#org1cd042f">2.2.1. Get</a></li>
|
||||
<li><a href="#org55da5be">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge29c170">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org3d078cb">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb161ead">2.3. Local energy</a>
|
||||
<li><a href="#orgb1112bf">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0154c2d">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfa87d7b">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgeaf4f3d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org071f2a2">2.3.4. Test</a></li>
|
||||
<li><a href="#org8d02d7d">2.3.1. Get</a></li>
|
||||
<li><a href="#org56e310d">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgda68e9c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org79b3862">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbebec70">2.4. Drift vector</a>
|
||||
<li><a href="#org6145b89">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orga05e9b7">2.4.1. Get</a></li>
|
||||
<li><a href="#org3783aa9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org549b432">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org8aa6b7b">2.4.4. Test</a></li>
|
||||
<li><a href="#orgf4812eb">2.4.1. Get</a></li>
|
||||
<li><a href="#org1c9ebef">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6156b4f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org22d6303">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b50826" class="outline-2">
|
||||
<h2 id="org5b50826"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7c8ff6f" class="outline-2">
|
||||
<h2 id="org7c8ff6f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23ab80a" class="outline-3">
|
||||
<h3 id="org23ab80a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org66a95f9" class="outline-3">
|
||||
<h3 id="org66a95f9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33ff645" class="outline-2">
|
||||
<h2 id="org33ff645"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org75ace1e" class="outline-2">
|
||||
<h2 id="org75ace1e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge5732f7" class="outline-3">
|
||||
<h3 id="orge5732f7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge2aa921" class="outline-3">
|
||||
<h3 id="orge2aa921"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge019164" class="outline-4">
|
||||
<h4 id="orge019164"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge01ab79" class="outline-4">
|
||||
<h4 id="orge01ab79"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09e342c" class="outline-4">
|
||||
<h4 id="org09e342c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org076e5fc" class="outline-4">
|
||||
<h4 id="org076e5fc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09952a1" class="outline-4">
|
||||
<h4 id="org09952a1"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org2aa3cf0" class="outline-4">
|
||||
<h4 id="org2aa3cf0"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org7a009ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91cad27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,12 +777,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf196f1" class="outline-4">
|
||||
<h4 id="orgcf196f1"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org94b0adc" class="outline-4">
|
||||
<h4 id="org94b0adc"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4d4b7c2" class="outline-3">
|
||||
<h3 id="org4d4b7c2"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org4e6f41c" class="outline-3">
|
||||
<h3 id="org4e6f41c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -818,8 +818,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4753fd7" class="outline-4">
|
||||
<h4 id="org4753fd7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1cd042f" class="outline-4">
|
||||
<h4 id="org1cd042f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -828,14 +828,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1368174" class="outline-4">
|
||||
<h4 id="org1368174"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org55da5be" class="outline-4">
|
||||
<h4 id="org55da5be"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf94eb0f" class="outline-4">
|
||||
<h4 id="orgf94eb0f"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orge29c170" class="outline-4">
|
||||
<h4 id="orge29c170"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9cbbf2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga0769ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -963,12 +963,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf27c27a" class="outline-4">
|
||||
<h4 id="orgf27c27a"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org3d078cb" class="outline-4">
|
||||
<h4 id="org3d078cb"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb161ead" class="outline-3">
|
||||
<h3 id="orgb161ead"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb1112bf" class="outline-3">
|
||||
<h3 id="orgb1112bf"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -982,8 +982,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0154c2d" class="outline-4">
|
||||
<h4 id="org0154c2d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8d02d7d" class="outline-4">
|
||||
<h4 id="org8d02d7d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
|
||||
@ -992,14 +992,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa87d7b" class="outline-4">
|
||||
<h4 id="orgfa87d7b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org56e310d" class="outline-4">
|
||||
<h4 id="org56e310d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeaf4f3d" class="outline-4">
|
||||
<h4 id="orgeaf4f3d"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgda68e9c" class="outline-4">
|
||||
<h4 id="orgda68e9c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgc269ec1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga38cd24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1095,12 +1095,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org071f2a2" class="outline-4">
|
||||
<h4 id="org071f2a2"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org79b3862" class="outline-4">
|
||||
<h4 id="org79b3862"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbebec70" class="outline-3">
|
||||
<h3 id="orgbebec70"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6145b89" class="outline-3">
|
||||
<h3 id="org6145b89"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1114,8 +1114,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga05e9b7" class="outline-4">
|
||||
<h4 id="orga05e9b7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgf4812eb" class="outline-4">
|
||||
<h4 id="orgf4812eb"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1124,14 +1124,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3783aa9" class="outline-4">
|
||||
<h4 id="org3783aa9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org1c9ebef" class="outline-4">
|
||||
<h4 id="org1c9ebef"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org549b432" class="outline-4">
|
||||
<h4 id="org549b432"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org6156b4f" class="outline-4">
|
||||
<h4 id="org6156b4f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orgfa05325" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc68b711" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1352,15 +1352,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aa6b7b" class="outline-4">
|
||||
<h4 id="org8aa6b7b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org22d6303" class="outline-4">
|
||||
<h4 id="org22d6303"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#orgb28a5ef">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org70b7f00">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org151e89b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbaa2acc">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7ca07b8">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7f9ce1a">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28a5ef" class="outline-2">
|
||||
<h2 id="orgb28a5ef"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgbaa2acc" class="outline-2">
|
||||
<h2 id="orgbaa2acc"><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-org70b7f00" class="outline-2">
|
||||
<h2 id="org70b7f00"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7ca07b8" class="outline-2">
|
||||
<h2 id="org7ca07b8"><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-org151e89b" class="outline-2">
|
||||
<h2 id="org151e89b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7f9ce1a" class="outline-2">
|
||||
<h2 id="org7f9ce1a"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#org0800f35">1. Context</a>
|
||||
<li><a href="#orgc05b3c9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org54ec7f2">1.1. Data structure</a></li>
|
||||
<li><a href="#org772d8c5">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc2ec80b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9c1b786">1.1. Data structure</a></li>
|
||||
<li><a href="#org1a4adb5">1.2. Access functions</a></li>
|
||||
<li><a href="#org58bce78">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e21c6d">2. Computation</a>
|
||||
<li><a href="#org9e50960">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org01acefd">2.1. Computation of MOs</a>
|
||||
<li><a href="#org38be498">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org569e536">2.1.1. Get</a></li>
|
||||
<li><a href="#org3315eaa">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc5022b0">2.1.3. Compute</a></li>
|
||||
<li><a href="#org912a469">2.1.4. Test</a></li>
|
||||
<li><a href="#org764e173">2.1.1. Get</a></li>
|
||||
<li><a href="#org12f7baa">2.1.2. Provide</a></li>
|
||||
<li><a href="#org12e7c62">2.1.3. Compute</a></li>
|
||||
<li><a href="#org22a6215">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-org0800f35" class="outline-2">
|
||||
<h2 id="org0800f35"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc05b3c9" class="outline-2">
|
||||
<h2 id="orgc05b3c9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54ec7f2" class="outline-3">
|
||||
<h3 id="org54ec7f2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9c1b786" class="outline-3">
|
||||
<h3 id="org9c1b786"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org772d8c5" class="outline-3">
|
||||
<h3 id="org772d8c5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1a4adb5" class="outline-3">
|
||||
<h3 id="org1a4adb5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2ec80b" class="outline-3">
|
||||
<h3 id="orgc2ec80b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org58bce78" class="outline-3">
|
||||
<h3 id="org58bce78"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e21c6d" class="outline-2">
|
||||
<h2 id="org4e21c6d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9e50960" class="outline-2">
|
||||
<h2 id="org9e50960"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org01acefd" class="outline-3">
|
||||
<h3 id="org01acefd"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org38be498" class="outline-3">
|
||||
<h3 id="org38be498"><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-org569e536" class="outline-4">
|
||||
<h4 id="org569e536"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org764e173" class="outline-4">
|
||||
<h4 id="org764e173"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_mo_basis_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3315eaa" class="outline-4">
|
||||
<h4 id="org3315eaa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org12f7baa" class="outline-4">
|
||||
<h4 id="org12f7baa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5022b0" class="outline-4">
|
||||
<h4 id="orgc5022b0"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org12e7c62" class="outline-4">
|
||||
<h4 id="org12e7c62"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orga8a4ec5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org359f007" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -587,7 +587,7 @@ computed to accelerate the calculations.
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,elec_num,5)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(ao_num,mo_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_vgl(mo_num,elec_num,5)</span>
|
||||
<span style="color: #228b22;">logical</span>*8 ::<span style="color: #a0522d;"> TransA, TransB</span>
|
||||
<span style="color: #228b22;">character</span> ::<span style="color: #a0522d;"> TransA, TransB</span>
|
||||
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> mo_vgl_big</span>
|
||||
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> ao_vgl_big</span>
|
||||
!<span style="color: #b22222;">double precision,dimension(:,:),allocatable :: coef_trans</span>
|
||||
@ -604,8 +604,8 @@ computed to accelerate the calculations.
|
||||
!<span style="color: #b22222;">allocate(coef_all(mo_num*ao_num))</span>
|
||||
!<span style="color: #b22222;">allocate(coef_trans(mo_num,ao_num))</span>
|
||||
|
||||
TransA = <span style="color: #a020f0;">.True.</span>
|
||||
TransB = <span style="color: #a020f0;">.False.</span>
|
||||
TransA = <span style="color: #8b2252;">'T'</span>
|
||||
TransB = <span style="color: #8b2252;">'N'</span>
|
||||
alpha = 1.0d0
|
||||
beta = 0.0d0
|
||||
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org912a469" class="outline-4">
|
||||
<h4 id="org912a469"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org22a6215" class="outline-4">
|
||||
<h4 id="org22a6215"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#org14775d3">1. Context</a>
|
||||
<li><a href="#orgdcc89ce">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org45d4c43">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb51d5cf">1.2. Access functions</a></li>
|
||||
<li><a href="#org711a209">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5e9ace6">1.4. Test</a></li>
|
||||
<li><a href="#org572ba3b">1.1. Data structure</a></li>
|
||||
<li><a href="#orge05dba4">1.2. Access functions</a></li>
|
||||
<li><a href="#org9d9e3e9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org727f48f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org135dd21">2. Computation</a>
|
||||
<li><a href="#orge735319">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd65e884">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc6e4bd6">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf97006">2.1.1. Get</a></li>
|
||||
<li><a href="#orgba234c1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org08de36c">2.1.3. Test</a></li>
|
||||
<li><a href="#orgc8b9b4e">2.1.1. Get</a></li>
|
||||
<li><a href="#org6b27e1f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbab65ee">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org726edf0">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org97185c1">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6721d99">2.2.1. Get</a></li>
|
||||
<li><a href="#org21e1fd6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5728cb7">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd952945">2.2.1. Get</a></li>
|
||||
<li><a href="#org1839c69">2.2.2. Compute</a></li>
|
||||
<li><a href="#org113def0">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15ceec0">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org1a2b0a7">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5df7e0">2.3.1. Get</a></li>
|
||||
<li><a href="#org87aaf43">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9f6ed3c">2.3.3. Test</a></li>
|
||||
<li><a href="#org09b8ced">2.3.1. Get</a></li>
|
||||
<li><a href="#org7ddd7b6">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgabbfe94">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-org14775d3" class="outline-2">
|
||||
<h2 id="org14775d3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdcc89ce" class="outline-2">
|
||||
<h2 id="orgdcc89ce"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45d4c43" class="outline-3">
|
||||
<h3 id="org45d4c43"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org572ba3b" class="outline-3">
|
||||
<h3 id="org572ba3b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb51d5cf" class="outline-3">
|
||||
<h3 id="orgb51d5cf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge05dba4" class="outline-3">
|
||||
<h3 id="orge05dba4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711a209" class="outline-3">
|
||||
<h3 id="org711a209"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9d9e3e9" class="outline-3">
|
||||
<h3 id="org9d9e3e9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -596,8 +596,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e9ace6" class="outline-3">
|
||||
<h3 id="org5e9ace6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org727f48f" class="outline-3">
|
||||
<h3 id="org727f48f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -681,8 +681,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org135dd21" class="outline-2">
|
||||
<h2 id="org135dd21"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge735319" class="outline-2">
|
||||
<h2 id="orge735319"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -695,12 +695,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd65e884" class="outline-3">
|
||||
<h3 id="orgd65e884"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc6e4bd6" class="outline-3">
|
||||
<h3 id="orgc6e4bd6"><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-orgcf97006" class="outline-4">
|
||||
<h4 id="orgcf97006"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc8b9b4e" class="outline-4">
|
||||
<h4 id="orgc8b9b4e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -709,10 +709,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba234c1" class="outline-4">
|
||||
<h4 id="orgba234c1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6b27e1f" class="outline-4">
|
||||
<h4 id="org6b27e1f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0836e3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc55705" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08de36c" class="outline-4">
|
||||
<h4 id="org08de36c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgbab65ee" class="outline-4">
|
||||
<h4 id="orgbab65ee"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -810,12 +810,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org726edf0" class="outline-3">
|
||||
<h3 id="org726edf0"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org97185c1" class="outline-3">
|
||||
<h3 id="org97185c1"><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-org6721d99" class="outline-4">
|
||||
<h4 id="org6721d99"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd952945" class="outline-4">
|
||||
<h4 id="orgd952945"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -824,10 +824,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21e1fd6" class="outline-4">
|
||||
<h4 id="org21e1fd6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1839c69" class="outline-4">
|
||||
<h4 id="org1839c69"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6b0c7dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5b1909" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5728cb7" class="outline-4">
|
||||
<h4 id="org5728cb7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org113def0" class="outline-4">
|
||||
<h4 id="org113def0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -927,8 +927,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15ceec0" class="outline-3">
|
||||
<h3 id="org15ceec0"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org1a2b0a7" class="outline-3">
|
||||
<h3 id="org1a2b0a7"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -937,8 +937,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5df7e0" class="outline-4">
|
||||
<h4 id="orgb5df7e0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org09b8ced" class="outline-4">
|
||||
<h4 id="org09b8ced"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -947,10 +947,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87aaf43" class="outline-4">
|
||||
<h4 id="org87aaf43"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org7ddd7b6" class="outline-4">
|
||||
<h4 id="org7ddd7b6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org006ab1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54ede1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1040,8 +1040,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f6ed3c" class="outline-4">
|
||||
<h4 id="org9f6ed3c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgabbfe94" class="outline-4">
|
||||
<h4 id="orgabbfe94"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#org6c32de1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgeb78082">2. Precision</a></li>
|
||||
<li><a href="#orgf888cbe">3. Range</a></li>
|
||||
<li><a href="#org3a0037a">4. Helper functions</a></li>
|
||||
<li><a href="#org7fd1f94">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfa5a70d">2. Precision</a></li>
|
||||
<li><a href="#orgea92f0c">3. Range</a></li>
|
||||
<li><a href="#org21e8e18">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c32de1" class="outline-2">
|
||||
<h2 id="org6c32de1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7fd1f94" class="outline-2">
|
||||
<h2 id="org7fd1f94"><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="orgcf487de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org803f820" 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-orgeb78082" class="outline-2">
|
||||
<h2 id="orgeb78082"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgfa5a70d" class="outline-2">
|
||||
<h2 id="orgfa5a70d"><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-orgf888cbe" class="outline-2">
|
||||
<h2 id="orgf888cbe"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgea92f0c" class="outline-2">
|
||||
<h2 id="orgea92f0c"><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-org3a0037a" class="outline-2">
|
||||
<h2 id="org3a0037a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org21e8e18" class="outline-2">
|
||||
<h2 id="org21e8e18"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#orga181045">1. Headers</a></li>
|
||||
<li><a href="#orgb4f42df">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org786bb7a">1. Headers</a></li>
|
||||
<li><a href="#orgfe93555">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org3f62aa6">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orge15389a">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org51abb51">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgefecdbc">2.1.2. C header</a></li>
|
||||
<li><a href="#org08759e2">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf14a7a5">2.1.4. Performance</a></li>
|
||||
<li><a href="#org84583c2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd8affaf">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb069482">2.1.3. C source</a></li>
|
||||
<li><a href="#orgd130659">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e2f081">3. Woodbury 2x2</a>
|
||||
<li><a href="#org649812e">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org44025e5">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org491c524">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4e97d7a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdd3e3e8">3.1.2. C header</a></li>
|
||||
<li><a href="#org561593a">3.1.3. C source</a></li>
|
||||
<li><a href="#org9876e63">3.1.4. Performance</a></li>
|
||||
<li><a href="#org95ae3e9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0303ebc">3.1.2. C header</a></li>
|
||||
<li><a href="#org7d15bf6">3.1.3. C source</a></li>
|
||||
<li><a href="#org260f08d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc72385">4. Woodbury 3x3</a>
|
||||
<li><a href="#org773acc4">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org0d4ead9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org57bdca7">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgccabb89">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org67fc0b8">4.1.2. C header</a></li>
|
||||
<li><a href="#org2f6c39b">4.1.3. C source</a></li>
|
||||
<li><a href="#org0490b11">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orge5b9b02">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org646cedd">4.1.2. C header</a></li>
|
||||
<li><a href="#orgc922693">4.1.3. C source</a></li>
|
||||
<li><a href="#org00c9cf1">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f0d33a">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgf1c9b8b">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org70fe147">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org9235579">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga99092b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org879686a">5.1.2. C header</a></li>
|
||||
<li><a href="#org384e482">5.1.3. C source</a></li>
|
||||
<li><a href="#orgfad0438">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orga66a928">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org3b3e06a">5.1.2. C header</a></li>
|
||||
<li><a href="#org05e277a">5.1.3. C source</a></li>
|
||||
<li><a href="#org6674a58">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3412285">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgfb94f10">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org4fb2e41">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org6f3f1fa">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga33719e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org6fb20fc">6.1.2. C header</a></li>
|
||||
<li><a href="#orgba7a8cf">6.1.3. C source</a></li>
|
||||
<li><a href="#org7f9af93">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org982a2ab">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org26ae3ef">6.1.2. C header</a></li>
|
||||
<li><a href="#org1420592">6.1.3. C source</a></li>
|
||||
<li><a href="#org3fb573e">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cac978">7. Helper Functions</a>
|
||||
<li><a href="#org4c37dfe">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1eeb1c6">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org173dbc6">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6012e9f">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org69e6130">7.1.2. C header</a></li>
|
||||
<li><a href="#orgfa75f22">7.1.3. C source</a></li>
|
||||
<li><a href="#org7f869ca">7.1.4. Performance</a></li>
|
||||
<li><a href="#org26f00c2">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgea323fd">7.1.2. C header</a></li>
|
||||
<li><a href="#org003c6f0">7.1.3. C source</a></li>
|
||||
<li><a href="#orgbf494fe">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c1490d">8. End of files</a></li>
|
||||
<li><a href="#org381b893">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga181045" class="outline-2">
|
||||
<h2 id="orga181045"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org786bb7a" class="outline-2">
|
||||
<h2 id="org786bb7a"><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-orgb4f42df" class="outline-2">
|
||||
<h2 id="orgb4f42df"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgfe93555" class="outline-2">
|
||||
<h2 id="orgfe93555"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3f62aa6" class="outline-3">
|
||||
<h3 id="org3f62aa6"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orge15389a" class="outline-3">
|
||||
<h3 id="orge15389a"><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="org6b48e6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9de1c5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51abb51" class="outline-4">
|
||||
<h4 id="org51abb51"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org84583c2" class="outline-4">
|
||||
<h4 id="org84583c2"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefecdbc" class="outline-4">
|
||||
<h4 id="orgefecdbc"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd8affaf" class="outline-4">
|
||||
<h4 id="orgd8affaf"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08759e2" class="outline-4">
|
||||
<h4 id="org08759e2"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb069482" class="outline-4">
|
||||
<h4 id="orgb069482"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf14a7a5" class="outline-4">
|
||||
<h4 id="orgf14a7a5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd130659" class="outline-4">
|
||||
<h4 id="orgd130659"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2f081" class="outline-2">
|
||||
<h2 id="org0e2f081"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org649812e" class="outline-2">
|
||||
<h2 id="org649812e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org44025e5" class="outline-3">
|
||||
<h3 id="org44025e5"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org491c524" class="outline-3">
|
||||
<h3 id="org491c524"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org9ef1102" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org133d8ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e97d7a" class="outline-4">
|
||||
<h4 id="org4e97d7a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org95ae3e9" class="outline-4">
|
||||
<h4 id="org95ae3e9"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd3e3e8" class="outline-4">
|
||||
<h4 id="orgdd3e3e8"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0303ebc" class="outline-4">
|
||||
<h4 id="org0303ebc"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org561593a" class="outline-4">
|
||||
<h4 id="org561593a"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7d15bf6" class="outline-4">
|
||||
<h4 id="org7d15bf6"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9876e63" class="outline-4">
|
||||
<h4 id="org9876e63"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org260f08d" class="outline-4">
|
||||
<h4 id="org260f08d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc72385" class="outline-2">
|
||||
<h2 id="orgfc72385"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org773acc4" class="outline-2">
|
||||
<h2 id="org773acc4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0d4ead9" class="outline-3">
|
||||
<h3 id="org0d4ead9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org57bdca7" class="outline-3">
|
||||
<h3 id="org57bdca7"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org8073ebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae8f887" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccabb89" class="outline-4">
|
||||
<h4 id="orgccabb89"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge5b9b02" class="outline-4">
|
||||
<h4 id="orge5b9b02"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67fc0b8" class="outline-4">
|
||||
<h4 id="org67fc0b8"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org646cedd" class="outline-4">
|
||||
<h4 id="org646cedd"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6c39b" class="outline-4">
|
||||
<h4 id="org2f6c39b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc922693" class="outline-4">
|
||||
<h4 id="orgc922693"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0490b11" class="outline-4">
|
||||
<h4 id="org0490b11"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org00c9cf1" class="outline-4">
|
||||
<h4 id="org00c9cf1"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f0d33a" class="outline-2">
|
||||
<h2 id="org8f0d33a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgf1c9b8b" class="outline-2">
|
||||
<h2 id="orgf1c9b8b"><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-org70fe147" class="outline-3">
|
||||
<h3 id="org70fe147"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org9235579" class="outline-3">
|
||||
<h3 id="org9235579"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org6250255" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f3c745" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga99092b" class="outline-4">
|
||||
<h4 id="orga99092b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga66a928" class="outline-4">
|
||||
<h4 id="orga66a928"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org879686a" class="outline-4">
|
||||
<h4 id="org879686a"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3b3e06a" class="outline-4">
|
||||
<h4 id="org3b3e06a"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org384e482" class="outline-4">
|
||||
<h4 id="org384e482"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org05e277a" class="outline-4">
|
||||
<h4 id="org05e277a"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfad0438" class="outline-4">
|
||||
<h4 id="orgfad0438"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6674a58" class="outline-4">
|
||||
<h4 id="org6674a58"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3412285" class="outline-2">
|
||||
<h2 id="org3412285"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgfb94f10" class="outline-2">
|
||||
<h2 id="orgfb94f10"><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-org4fb2e41" class="outline-3">
|
||||
<h3 id="org4fb2e41"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org6f3f1fa" class="outline-3">
|
||||
<h3 id="org6f3f1fa"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgd02003d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga612973" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga33719e" class="outline-4">
|
||||
<h4 id="orga33719e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org982a2ab" class="outline-4">
|
||||
<h4 id="org982a2ab"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fb20fc" class="outline-4">
|
||||
<h4 id="org6fb20fc"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org26ae3ef" class="outline-4">
|
||||
<h4 id="org26ae3ef"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba7a8cf" class="outline-4">
|
||||
<h4 id="orgba7a8cf"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1420592" class="outline-4">
|
||||
<h4 id="org1420592"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f9af93" class="outline-4">
|
||||
<h4 id="org7f9af93"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org3fb573e" class="outline-4">
|
||||
<h4 id="org3fb573e"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cac978" class="outline-2">
|
||||
<h2 id="org8cac978"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org4c37dfe" class="outline-2">
|
||||
<h2 id="org4c37dfe"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1eeb1c6" class="outline-3">
|
||||
<h3 id="org1eeb1c6"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org173dbc6" class="outline-3">
|
||||
<h3 id="org173dbc6"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org1525e79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3bf3d66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6012e9f" class="outline-4">
|
||||
<h4 id="org6012e9f"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org26f00c2" class="outline-4">
|
||||
<h4 id="org26f00c2"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69e6130" class="outline-4">
|
||||
<h4 id="org69e6130"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgea323fd" class="outline-4">
|
||||
<h4 id="orgea323fd"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa75f22" class="outline-4">
|
||||
<h4 id="orgfa75f22"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org003c6f0" class="outline-4">
|
||||
<h4 id="org003c6f0"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f869ca" class="outline-4">
|
||||
<h4 id="org7f869ca"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgbf494fe" class="outline-4">
|
||||
<h4 id="orgbf494fe"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c1490d" class="outline-2">
|
||||
<h2 id="org8c1490d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org381b893" class="outline-2">
|
||||
<h2 id="org381b893"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
117882
qmckl_tests.html
117882
qmckl_tests.html
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org964dc2f">1. Local functions</a>
|
||||
<li><a href="#orga36e172">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org31a8618">1.1. Open file</a></li>
|
||||
<li><a href="#orgfd5053e">1.2. Electron</a></li>
|
||||
<li><a href="#org5e43c3a">1.3. Nucleus</a>
|
||||
<li><a href="#org0f96d7a">1.1. Open file</a></li>
|
||||
<li><a href="#orgcec1a6a">1.2. Electron</a></li>
|
||||
<li><a href="#org8caa693">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgd225b0f">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0dacf28">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org03a3912">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org4c4b125">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5acff69">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgabd8ddf">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6372cbb">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgdd69a2d">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org5858fd0">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org83180d4">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9e42bed">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org24b917c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga6afc4f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgabace4e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1c54b7f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb9b6021">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6da4189">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb8c3c28">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org995e8e1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org847c59e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org796be8c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org785e890">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgb1ddea5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgfd937a6">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc234175">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb5bcefb">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgee2ca65">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf3ed81a">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org740ca42">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org639cf73">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org845a2f2">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb764324">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org1efa797">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org910d0dc">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7a0cd5f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbabbb2b">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94c1c99">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgcd94148">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org9f9c3f7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf2f4fc7">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org9bc6901">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2c759fa">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6632a46">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org51a6f5c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5efd12">2. Read everything</a></li>
|
||||
<li><a href="#orgdbf9679">3. Test</a>
|
||||
<li><a href="#orgcc16056">2. Read everything</a></li>
|
||||
<li><a href="#orga5fe0ec">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgea2c1f5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgfedb9b5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3a604fd">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc28cd9b">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org119b12b">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga1a021f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org11dda3e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org464ffc0">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org964dc2f" class="outline-2">
|
||||
<h2 id="org964dc2f"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga36e172" class="outline-2">
|
||||
<h2 id="orga36e172"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31a8618" class="outline-3">
|
||||
<h3 id="org31a8618"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org0f96d7a" class="outline-3">
|
||||
<h3 id="org0f96d7a"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd5053e" class="outline-3">
|
||||
<h3 id="orgfd5053e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgcec1a6a" class="outline-3">
|
||||
<h3 id="orgcec1a6a"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e43c3a" class="outline-3">
|
||||
<h3 id="org5e43c3a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org8caa693" class="outline-3">
|
||||
<h3 id="org8caa693"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd225b0f" class="outline-4">
|
||||
<h4 id="orgd225b0f"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org4c4b125" class="outline-4">
|
||||
<h4 id="org4c4b125"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dacf28" class="outline-4">
|
||||
<h4 id="org0dacf28"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5acff69" class="outline-4">
|
||||
<h4 id="org5acff69"><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">{
|
||||
@ -539,7 +539,7 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
|
||||
assert (nucl_charge != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_nucleus_charge_64(file, nucl_charge);
|
||||
rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
@ -547,6 +547,7 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
//<span style="color: #b22222;">rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num);</span>
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge);
|
||||
|
||||
qmckl_free(context, nucl_charge);
|
||||
@ -561,8 +562,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03a3912" class="outline-4">
|
||||
<h4 id="org03a3912"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgabd8ddf" class="outline-4">
|
||||
<h4 id="orgabd8ddf"><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
|
||||
@ -585,7 +586,7 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
|
||||
assert (nucl_coord != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_nucleus_coord_64(file, nucl_coord);
|
||||
rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
@ -593,6 +594,7 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
//<span style="color: #b22222;">rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord, 3*nucleus_num);</span>
|
||||
rc = qmckl_set_nucleus_coord(context, <span style="color: #8b2252;">'N'</span>, nucl_coord);
|
||||
|
||||
qmckl_free(context, nucl_coord);
|
||||
@ -617,8 +619,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6372cbb" class="outline-3">
|
||||
<h3 id="org6372cbb"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgdd69a2d" class="outline-3">
|
||||
<h3 id="orgdd69a2d"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +646,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5858fd0" class="outline-4">
|
||||
<h4 id="org5858fd0"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgb1ddea5" class="outline-4">
|
||||
<h4 id="orgb1ddea5"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,13 +678,13 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83180d4" class="outline-4">
|
||||
<h4 id="org83180d4"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgfd937a6" class="outline-4">
|
||||
<h4 id="orgfd937a6"><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;
|
||||
|
||||
rcio = trexio_read_basis_num_64(file, &shell_num);
|
||||
rcio = trexio_read_basis_shell_num_64(file, &shell_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
@ -701,8 +703,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e42bed" class="outline-4">
|
||||
<h4 id="org9e42bed"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgc234175" class="outline-4">
|
||||
<h4 id="orgc234175"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +728,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24b917c" class="outline-4">
|
||||
<h4 id="org24b917c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgb5bcefb" class="outline-4">
|
||||
<h4 id="orgb5bcefb"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,14 +753,15 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6afc4f" class="outline-4">
|
||||
<h4 id="orga6afc4f"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgee2ca65" class="outline-4">
|
||||
<h4 id="orgee2ca65"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (nucleus_index == <span style="color: #008b8b;">NULL</span>) {
|
||||
@ -770,15 +773,57 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (nucleus_index != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_nucleus_index_64(file, nucleus_index);
|
||||
/* <span style="color: #b22222;">Allocate temporary array </span>*/
|
||||
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, nucleus_index);
|
||||
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_nucleus_index_X"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
/* <span style="color: #b22222;">Read in the temporary array </span>*/
|
||||
rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, nucleus_index);
|
||||
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_nucleus_index"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index);
|
||||
/* <span style="color: #b22222;">Reformat data </span>*/
|
||||
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, nucleus_num);
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=shell_num-1 ; i>=0 ; --i) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
||||
<span style="color: #a020f0;">if</span> (k < 0 || k >= nucleus_num) {
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, nucleus_index);
|
||||
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_nucleus_index"</span>,
|
||||
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
||||
}
|
||||
nucleus_index[k] = i;
|
||||
}
|
||||
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);
|
||||
|
||||
qmckl_free(context, nucleus_index);
|
||||
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -791,14 +836,15 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabace4e" class="outline-4">
|
||||
<h4 id="orgabace4e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgf3ed81a" class="outline-4">
|
||||
<h4 id="orgf3ed81a"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (nucleus_shell_num == <span style="color: #008b8b;">NULL</span>) {
|
||||
@ -810,15 +856,60 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (nucleus_shell_num != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_nucleus_shell_num_64(file, nucleus_shell_num);
|
||||
/* <span style="color: #b22222;">Allocate temporary array </span>*/
|
||||
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, nucleus_shell_num);
|
||||
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_nucleus_shell_num_X"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
|
||||
/* <span style="color: #b22222;">Read in the temporary array </span>*/
|
||||
rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, nucleus_shell_num);
|
||||
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_nucleus_shell_num"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num);
|
||||
/* <span style="color: #b22222;">Reformat data </span>*/
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucleus_num ; ++i) {
|
||||
nucleus_shell_num[i] = 0;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; ++i) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
||||
<span style="color: #a020f0;">if</span> (k < 0 || k >= nucleus_num) {
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, nucleus_shell_num);
|
||||
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_nucleus_shell_num"</span>,
|
||||
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
||||
}
|
||||
nucleus_shell_num[k] += 1;
|
||||
}
|
||||
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num);
|
||||
|
||||
qmckl_free(context, nucleus_shell_num);
|
||||
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -831,12 +922,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c54b7f" class="outline-4">
|
||||
<h4 id="org1c54b7f"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org740ca42" class="outline-4">
|
||||
<h4 id="org740ca42"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int32_t);
|
||||
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span> = (<span style="color: #228b22;">int32_t</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -850,15 +943,19 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (shell_ang_mom != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_shell_ang_mom_32(file, shell_ang_mom);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, shell_ang_mom);
|
||||
shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_ang_mom"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom);
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
|
||||
|
||||
qmckl_free(context, shell_ang_mom);
|
||||
shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -871,12 +968,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9b6021" class="outline-4">
|
||||
<h4 id="orgb9b6021"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org639cf73" class="outline-4">
|
||||
<h4 id="org639cf73"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -890,15 +989,58 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (shell_prim_num != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_shell_prim_num_64(file, shell_prim_num);
|
||||
/* <span style="color: #b22222;">Allocate temporary array </span>*/
|
||||
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, shell_prim_num);
|
||||
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_prim_num_X"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, shell_prim_num);
|
||||
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_num"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num);
|
||||
/* <span style="color: #b22222;">Reformat data </span>*/
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; ++i) {
|
||||
shell_prim_num[i] = 0;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; ++i) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
||||
<span style="color: #a020f0;">if</span> (k < 0 || k >= shell_num) {
|
||||
qmckl_free(context, tmp_array);
|
||||
qmckl_free(context, shell_prim_num);
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_num"</span>,
|
||||
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
||||
}
|
||||
shell_prim_num[k] += 1;
|
||||
}
|
||||
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
||||
|
||||
qmckl_free(context, shell_prim_num);
|
||||
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -911,12 +1053,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6da4189" class="outline-4">
|
||||
<h4 id="org6da4189"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org845a2f2" class="outline-4">
|
||||
<h4 id="org845a2f2"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_index</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -930,15 +1074,54 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (shell_prim_index != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_shell_prim_index_64(file, shell_prim_index);
|
||||
/* <span style="color: #b22222;">Allocate temporary array </span>*/
|
||||
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_prim_index_X"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, shell_prim_index);
|
||||
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_index"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index);
|
||||
/* <span style="color: #b22222;">Reformat data </span>*/
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=prim_num-1 ; i>=0 ; --i) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
||||
<span style="color: #a020f0;">if</span> (k < 0 || k >= shell_num) {
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
qmckl_free(context, shell_prim_index);
|
||||
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_index"</span>,
|
||||
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
||||
}
|
||||
shell_prim_index[k] = i;
|
||||
}
|
||||
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
|
||||
|
||||
qmckl_free(context, shell_prim_index);
|
||||
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -951,12 +1134,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8c3c28" class="outline-4">
|
||||
<h4 id="orgb8c3c28"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb764324" class="outline-4">
|
||||
<h4 id="orgb764324"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_factor</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -970,15 +1155,19 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (shell_factor != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_shell_factor_64(file, shell_factor);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, shell_factor);
|
||||
shell_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_factor"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_factor(context, shell_factor);
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);
|
||||
|
||||
qmckl_free(context, shell_factor);
|
||||
shell_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -991,12 +1180,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org995e8e1" class="outline-4">
|
||||
<h4 id="org995e8e1"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org1efa797" class="outline-4">
|
||||
<h4 id="org1efa797"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">exponent</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -1010,15 +1201,19 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (exponent != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_exponent_64(file, exponent);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, exponent);
|
||||
exponent = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_exponent"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_exponent(context, exponent);
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);
|
||||
|
||||
qmckl_free(context, exponent);
|
||||
exponent = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -1031,12 +1226,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org847c59e" class="outline-4">
|
||||
<h4 id="org847c59e"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org910d0dc" class="outline-4">
|
||||
<h4 id="org910d0dc"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -1050,15 +1247,19 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (coefficient != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_coefficient_64(file, coefficient);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, coefficient);
|
||||
coefficient = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_coefficient"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_coefficient(context, coefficient);
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);
|
||||
|
||||
qmckl_free(context, coefficient);
|
||||
coefficient = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -1071,12 +1272,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org796be8c" class="outline-4">
|
||||
<h4 id="org796be8c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org7a0cd5f" class="outline-4">
|
||||
<h4 id="org7a0cd5f"><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">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">prim_factor</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -1090,15 +1293,19 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (prim_factor != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_basis_prim_factor_64(file, prim_factor);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, prim_factor);
|
||||
prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_prim_factor"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_prim_factor(context, prim_factor);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);
|
||||
|
||||
qmckl_free(context, prim_factor);
|
||||
prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -1111,12 +1318,14 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org785e890" class="outline-4">
|
||||
<h4 id="org785e890"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgbabbb2b" class="outline-4">
|
||||
<h4 id="orgbabbb2b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate array for data </span>*/
|
||||
mem_info.size = ao_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_normalization</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
@ -1130,15 +1339,19 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
|
||||
assert (ao_normalization != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
rcio = trexio_read_ao_normalization_64(file, ao_normalization);
|
||||
/* <span style="color: #b22222;">Read data </span>*/
|
||||
rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
|
||||
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
||||
qmckl_free(context, ao_normalization);
|
||||
ao_normalization = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_ao_normalization"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization);
|
||||
/* <span style="color: #b22222;">Store data </span>*/
|
||||
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);
|
||||
|
||||
qmckl_free(context, ao_normalization);
|
||||
ao_normalization = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -1161,8 +1374,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org94c1c99" class="outline-3">
|
||||
<h3 id="org94c1c99"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgcd94148" class="outline-3">
|
||||
<h3 id="orgcd94148"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1188,8 +1401,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f9c3f7" class="outline-4">
|
||||
<h4 id="org9f9c3f7"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org9bc6901" class="outline-4">
|
||||
<h4 id="org9bc6901"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1212,8 +1425,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2f4fc7" class="outline-4">
|
||||
<h4 id="orgf2f4fc7"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org2c759fa" class="outline-4">
|
||||
<h4 id="org2c759fa"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1262,12 +1475,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6632a46" class="outline-3">
|
||||
<h3 id="org6632a46"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org51a6f5c" class="outline-3">
|
||||
<h3 id="org51a6f5c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf5efd12" class="outline-2">
|
||||
<h2 id="orgf5efd12"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgcc16056" class="outline-2">
|
||||
<h2 id="orgcc16056"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1348,8 +1561,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf9679" class="outline-2">
|
||||
<h2 id="orgdbf9679"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga5fe0ec" class="outline-2">
|
||||
<h2 id="orga5fe0ec"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1383,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea2c1f5" class="outline-4">
|
||||
<h4 id="orgea2c1f5"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org119b12b" class="outline-4">
|
||||
<h4 id="org119b12b"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1402,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfedb9b5" class="outline-4">
|
||||
<h4 id="orgfedb9b5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orga1a021f" class="outline-4">
|
||||
<h4 id="orga1a021f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1443,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a604fd" class="outline-4">
|
||||
<h4 id="org3a604fd"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org11dda3e" class="outline-4">
|
||||
<h4 id="org11dda3e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1552,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc28cd9b" class="outline-4">
|
||||
<h4 id="orgc28cd9b"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org464ffc0" class="outline-4">
|
||||
<h4 id="org464ffc0"><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>);
|
||||
@ -1568,7 +1781,9 @@ printf(<span style="color: #8b2252;">"MO coefs\n"</span>);
|
||||
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<ao_num * mo_num ; i++) {
|
||||
assert (mo_coef[i] == chbrclf_mo_coef[i]);
|
||||
printf(<span style="color: #8b2252;">"%d %e %e %e\n"</span>, i, mo_coef[i], chbrclf_mo_coef[i],
|
||||
( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
|
||||
assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
|
||||
}
|
||||
<span style="color: #0000ff;">free</span>(mo_coef);
|
||||
charge = <span style="color: #008b8b;">NULL</span>;
|
||||
@ -1581,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#orgaec14a5">1. Matrix operations</a>
|
||||
<li><a href="#org9d045da">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org934d736">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org5c17b4e">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org495aef9">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org3ab48e9">1.1.2. C header</a></li>
|
||||
<li><a href="#orgbd69dd1">1.1.3. Source</a></li>
|
||||
<li><a href="#org9ff01ee">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc8b4ed4">1.1.2. C header</a></li>
|
||||
<li><a href="#org73adec3">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-orgaec14a5" class="outline-2">
|
||||
<h2 id="orgaec14a5"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org9d045da" class="outline-2">
|
||||
<h2 id="org9d045da"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org934d736" class="outline-3">
|
||||
<h3 id="org934d736"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org5c17b4e" class="outline-3">
|
||||
<h3 id="org5c17b4e"><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="org88098f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29acdf5" 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-org495aef9" class="outline-4">
|
||||
<h4 id="org495aef9"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9ff01ee" class="outline-4">
|
||||
<h4 id="org9ff01ee"><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-org3ab48e9" class="outline-4">
|
||||
<h4 id="org3ab48e9"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc8b4ed4" class="outline-4">
|
||||
<h4 id="orgc8b4ed4"><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-orgbd69dd1" class="outline-4">
|
||||
<h4 id="orgbd69dd1"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org73adec3" class="outline-4">
|
||||
<h4 id="org73adec3"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<!-- 2022-01-06 Thu 17:56 -->
|
||||
<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="#orge45c7da">1. Verificarlo probes</a>
|
||||
<li><a href="#orgb2076ce">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgd55d0fd">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge5549d8">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgaedfa31">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga5317ef">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd41e161">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0bde894">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4f214e3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org4f3a9cc">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3fbca94">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0898c03">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="#org2ea8798">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgbca26d7">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge45c7da" class="outline-2">
|
||||
<h2 id="orge45c7da"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgb2076ce" class="outline-2">
|
||||
<h2 id="orgb2076ce"><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-orgd55d0fd" class="outline-3">
|
||||
<h3 id="orgd55d0fd"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org0bde894" class="outline-3">
|
||||
<h3 id="org0bde894"><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-orge5549d8" class="outline-3">
|
||||
<h3 id="orge5549d8"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org4f214e3" class="outline-3">
|
||||
<h3 id="org4f214e3"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaedfa31" class="outline-3">
|
||||
<h3 id="orgaedfa31"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org4f3a9cc" class="outline-3">
|
||||
<h3 id="org4f3a9cc"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5317ef" class="outline-3">
|
||||
<h3 id="orga5317ef"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org3fbca94" class="outline-3">
|
||||
<h3 id="org3fbca94"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd41e161" class="outline-3">
|
||||
<h3 id="orgd41e161"><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-org0898c03" class="outline-3">
|
||||
<h3 id="org0898c03"><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-org2ea8798" class="outline-2">
|
||||
<h2 id="org2ea8798"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgbca26d7" class="outline-2">
|
||||
<h2 id="orgbca26d7"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 17:56</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