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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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<!-- 2022-02-09 Wed 23:02 -->
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<!-- 2022-02-11 Fri 14:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
||||
</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: 2022-02-09 Wed 23:02</p>
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||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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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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<!-- 2022-02-09 Wed 23:01 -->
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||||
<!-- 2022-02-11 Fri 14:04 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge06ffac">1. Installing QMCkl</a>
|
||||
<li><a href="#orgecdf3eb">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orge63f543">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgf3df1e1">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org6a88c58">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org9bea770">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org81a0206">2. Using QMCkl</a></li>
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||||
<li><a href="#orgcd3eb61">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgf78f418">2. Using QMCkl</a></li>
|
||||
<li><a href="#org8b5c416">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgb9c944d">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgfbdee70">3.2. Source code editing</a></li>
|
||||
<li><a href="#org122097b">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org15fd545">3.4. Coding rules</a></li>
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||||
<li><a href="#org055fab2">3.5. Design of the library</a></li>
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||||
<li><a href="#orgd2f3c49">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgc302380">3.7. Application programming interface</a></li>
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||||
<li><a href="#org97d546f">3.8. Global state</a></li>
|
||||
<li><a href="#org85d4dbf">3.9. Headers</a></li>
|
||||
<li><a href="#org72476e0">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgc35d3b6">3.11. High-level functions</a></li>
|
||||
<li><a href="#org231861c">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orge80be41">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgd0e5620">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4c1cc77">3.2. Source code editing</a></li>
|
||||
<li><a href="#orga6997fc">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgfa75635">3.4. Coding rules</a></li>
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||||
<li><a href="#orga48df12">3.5. Design of the library</a></li>
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||||
<li><a href="#org4d28426">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org975bd4c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org48308b0">3.8. Global state</a></li>
|
||||
<li><a href="#org7ced03b">3.9. Headers</a></li>
|
||||
<li><a href="#org955ff7e">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org6a30467">3.11. High-level functions</a></li>
|
||||
<li><a href="#org5c6fa07">3.12. Numerical precision</a></li>
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<li><a href="#org6d881ba">3.13. 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-orge06ffac" class="outline-2">
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||||
<h2 id="orge06ffac"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgecdf3eb" class="outline-2">
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||||
<h2 id="orgecdf3eb"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-orge63f543" class="outline-3">
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||||
<h3 id="orge63f543"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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||||
<div id="outline-container-org6a88c58" class="outline-3">
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||||
<h3 id="org6a88c58"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-orgf3df1e1" class="outline-3">
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<h3 id="orgf3df1e1"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org9bea770" class="outline-3">
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<h3 id="org9bea770"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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<p>
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||||
To compile from the source repository, additional dependencies are
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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org81a0206" class="outline-2">
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<h2 id="org81a0206"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgf78f418" class="outline-2">
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<h2 id="orgf78f418"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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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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@ -439,12 +439,12 @@ 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-orgcd3eb61" class="outline-2">
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<h2 id="orgcd3eb61"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org8b5c416" class="outline-2">
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||||
<h2 id="org8b5c416"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-3">
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||||
</div>
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||||
<div id="outline-container-orgb9c944d" class="outline-3">
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<h3 id="orgb9c944d"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgd0e5620" class="outline-3">
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||||
<h3 id="orgd0e5620"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div class="outline-text-3" id="text-3-1">
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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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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgfbdee70" class="outline-3">
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<h3 id="orgfbdee70"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org4c1cc77" class="outline-3">
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<h3 id="org4c1cc77"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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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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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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<div id="outline-container-org122097b" class="outline-3">
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<h3 id="org122097b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orga6997fc" class="outline-3">
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||||
<h3 id="orga6997fc"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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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
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@ -591,8 +591,8 @@ 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-org15fd545" class="outline-3">
|
||||
<h3 id="org15fd545"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgfa75635" class="outline-3">
|
||||
<h3 id="orgfa75635"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org055fab2" class="outline-3">
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||||
<h3 id="org055fab2"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orga48df12" class="outline-3">
|
||||
<h3 id="orga48df12"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgd2f3c49" class="outline-3">
|
||||
<h3 id="orgd2f3c49"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org4d28426" class="outline-3">
|
||||
<h3 id="org4d28426"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgc302380" class="outline-3">
|
||||
<h3 id="orgc302380"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org975bd4c" class="outline-3">
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||||
<h3 id="org975bd4c"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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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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@ -679,15 +679,15 @@ 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-org97d546f" class="outline-3">
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<h3 id="org97d546f"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-org48308b0" class="outline-3">
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||||
<h3 id="org48308b0"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
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
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org215bfc4">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf75f7ef">=context=</a> contains the global
|
||||
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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||||
@ -701,8 +701,8 @@ 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-org85d4dbf" class="outline-3">
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||||
<h3 id="org85d4dbf"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org7ced03b" class="outline-3">
|
||||
<h3 id="org7ced03b"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72476e0" class="outline-3">
|
||||
<h3 id="org72476e0"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org955ff7e" class="outline-3">
|
||||
<h3 id="org955ff7e"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org215bfc4"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgf75f7ef"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc35d3b6" class="outline-3">
|
||||
<h3 id="orgc35d3b6"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org6a30467" class="outline-3">
|
||||
<h3 id="org6a30467"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org231861c" class="outline-3">
|
||||
<h3 id="org231861c"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org5c6fa07" class="outline-3">
|
||||
<h3 id="org5c6fa07"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org215bfc4"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgf75f7ef"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge80be41" class="outline-3">
|
||||
<h3 id="orge80be41"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org6d881ba" class="outline-3">
|
||||
<h3 id="org6d881ba"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-09 Wed 23:01</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_ao.html
150
qmckl_ao.html
@ -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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,53 +333,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfe50955">1. Introduction</a></li>
|
||||
<li><a href="#org1d77e7b">2. Context</a>
|
||||
<li><a href="#org18db4d4">1. Introduction</a></li>
|
||||
<li><a href="#org12369a0">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfedf32e">2.1. Constant data</a>
|
||||
<li><a href="#org9319106">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org85fdbeb">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org76feb87">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge09a247">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org72010f1">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc133886">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org1c48d2b">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10d3a26">2.1.2. Access functions</a>
|
||||
<li><a href="#orgfe49d91">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd552f45">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge5a9630">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgde4ec7f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org9ead43d">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb581f69">2.2. Computed data</a>
|
||||
<li><a href="#orge3db3e0">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc928c69">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgcbf567b">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orgb7b17d8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga177b66">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e0c8fc">3. Radial part</a>
|
||||
<li><a href="#org40445c0">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org728c021">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb329ba7">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org0681c13">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgd825ba5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2f0a741">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgbabede6">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda7e83d">4. Polynomial part</a>
|
||||
<li><a href="#orgd17f41d">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7662ee">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgeb38955">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgd1aca32">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgaf8f4da">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98a78ae">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org760c165">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe50955" class="outline-2">
|
||||
<h2 id="orgfe50955"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org18db4d4" class="outline-2">
|
||||
<h2 id="org18db4d4"><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-org1d77e7b" class="outline-2">
|
||||
<h2 id="org1d77e7b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org12369a0" class="outline-2">
|
||||
<h2 id="org12369a0"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfedf32e" class="outline-3">
|
||||
<h3 id="orgfedf32e"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org9319106" class="outline-3">
|
||||
<h3 id="org9319106"><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="orgbf3343b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org889d436" 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="orgb04f50e"><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="org6433e8d"><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="orge04ef7a"><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="org41747a5"><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-org85fdbeb" class="outline-4">
|
||||
<h4 id="org85fdbeb"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org76feb87" class="outline-4">
|
||||
<h4 id="org76feb87"><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="#org1d77e7b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org12369a0">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge09a247" class="outline-5">
|
||||
<h5 id="orge09a247"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc133886" class="outline-5">
|
||||
<h5 id="orgc133886"><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-org72010f1" class="outline-5">
|
||||
<h5 id="org72010f1"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org1c48d2b" class="outline-5">
|
||||
<h5 id="org1c48d2b"><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-org10d3a26" class="outline-4">
|
||||
<h4 id="org10d3a26"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgfe49d91" class="outline-4">
|
||||
<h4 id="orgfe49d91"><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="#org1d77e7b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org12369a0">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd552f45" class="outline-5">
|
||||
<h5 id="orgd552f45"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgde4ec7f" class="outline-5">
|
||||
<h5 id="orgde4ec7f"><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-orge5a9630" class="outline-5">
|
||||
<h5 id="orge5a9630"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org9ead43d" class="outline-5">
|
||||
<h5 id="org9ead43d"><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-orgb581f69" class="outline-3">
|
||||
<h3 id="orgb581f69"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orge3db3e0" class="outline-3">
|
||||
<h3 id="orge3db3e0"><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-orgc928c69" class="outline-4">
|
||||
<h4 id="orgc928c69"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgb7b17d8" class="outline-4">
|
||||
<h4 id="orgb7b17d8"><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-orgcbf567b" class="outline-4">
|
||||
<h4 id="orgcbf567b"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-orga177b66" class="outline-4">
|
||||
<h4 id="orga177b66"><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="#orgb329ba7">3.2</a>.
|
||||
See section <a href="#org2f0a741">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1435,7 +1435,7 @@ See section <a href="#orgb329ba7">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org0681c13">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgbabede6">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#org0681c13">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="#org98a78ae">5</a>.
|
||||
See section <a href="#org760c165">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e0c8fc" class="outline-2">
|
||||
<h2 id="org4e0c8fc"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org40445c0" class="outline-2">
|
||||
<h2 id="org40445c0"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org728c021" class="outline-3">
|
||||
<h3 id="org728c021"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgd825ba5" class="outline-3">
|
||||
<h3 id="orgd825ba5"><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-orgb329ba7" class="outline-3">
|
||||
<h3 id="orgb329ba7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org2f0a741" class="outline-3">
|
||||
<h3 id="org2f0a741"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org0b995d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c759eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1794,10 +1794,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0681c13" class="outline-3">
|
||||
<h3 id="org0681c13"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgbabede6" class="outline-3">
|
||||
<h3 id="orgbabede6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org71e7bb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06743c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2036,8 +2036,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda7e83d" class="outline-2">
|
||||
<h2 id="orgda7e83d"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgd17f41d" class="outline-2">
|
||||
<h2 id="orgd17f41d"><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-orgc7662ee" class="outline-3">
|
||||
<h3 id="orgc7662ee"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgd1aca32" class="outline-3">
|
||||
<h3 id="orgd1aca32"><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="orge6963f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6d25c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2208,8 +2208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb38955" class="outline-3">
|
||||
<h3 id="orgeb38955"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgaf8f4da" class="outline-3">
|
||||
<h3 id="orgaf8f4da"><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="org498a1c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67ca4c6" 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-org98a78ae" class="outline-2">
|
||||
<h2 id="org98a78ae"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org760c165" class="outline-2">
|
||||
<h2 id="org760c165"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="orgd0ebaf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org365d441" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2803,7 +2803,7 @@ 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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
qmckl_blas.html
@ -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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<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>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0bc3661">1. Data types</a>
|
||||
<li><a href="#org537bf6e">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org9b5c3a7">1.1. Vector</a></li>
|
||||
<li><a href="#org0c9c590">1.2. Matrix</a></li>
|
||||
<li><a href="#org141cbc3">1.3. Tensor</a></li>
|
||||
<li><a href="#org30da744">1.4. Reshaping</a>
|
||||
<li><a href="#org1b80957">1.1. Vector</a></li>
|
||||
<li><a href="#org38e8820">1.2. Matrix</a></li>
|
||||
<li><a href="#orga474bc8">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd7e31b8">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orga7646b8">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga868bc0">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org0d2ba55">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org07f5816">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgab299a7">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgaaa83fa">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgfb23114">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0ad7da2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgee394a5">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org1852b1a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org009480a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org08b320f">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c81ef6">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc674182">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgdc95d1d">1.7. Tests</a></li>
|
||||
<li><a href="#org8607258">1.5. Access macros</a></li>
|
||||
<li><a href="#orgad0ae09">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org34fc123">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb834c11">2. Matrix operations</a>
|
||||
<li><a href="#org43cdfe4">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgc87c7f0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgff3a792">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1f6fbee">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org814d7bb">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgf387742">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orge574df4">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1ca8159">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga28bd62">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc417494">2.4.1. Test</a></li>
|
||||
<li><a href="#org6b23d22">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bc3661" class="outline-2">
|
||||
<h2 id="org0bc3661"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org537bf6e" class="outline-2">
|
||||
<h2 id="org537bf6e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org9b5c3a7" class="outline-3">
|
||||
<h3 id="org9b5c3a7"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org1b80957" class="outline-3">
|
||||
<h3 id="org1b80957"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c9c590" class="outline-3">
|
||||
<h3 id="org0c9c590"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org38e8820" class="outline-3">
|
||||
<h3 id="org38e8820"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org141cbc3" class="outline-3">
|
||||
<h3 id="org141cbc3"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga474bc8" class="outline-3">
|
||||
<h3 id="orga474bc8"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30da744" class="outline-3">
|
||||
<h3 id="org30da744"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgd7e31b8" class="outline-3">
|
||||
<h3 id="orgd7e31b8"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Reshaping occurs in-place and the pointer to the data is copied.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7646b8" class="outline-4">
|
||||
<h4 id="orga7646b8"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgfb23114" class="outline-4">
|
||||
<h4 id="orgfb23114"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga868bc0" class="outline-4">
|
||||
<h4 id="orga868bc0"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0ad7da2" class="outline-4">
|
||||
<h4 id="org0ad7da2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</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;">qmckl_tensor</span>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d2ba55" class="outline-4">
|
||||
<h4 id="org0d2ba55"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgee394a5" class="outline-4">
|
||||
<h4 id="orgee394a5"><span class="section-number-4">1.4.3</span> Matrix -> Vector</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;">qmckl_vector</span>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07f5816" class="outline-4">
|
||||
<h4 id="org07f5816"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org1852b1a" class="outline-4">
|
||||
<h4 id="org1852b1a"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</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;">qmckl_tensor</span>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab299a7" class="outline-4">
|
||||
<h4 id="orgab299a7"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org009480a" class="outline-4">
|
||||
<h4 id="org009480a"><span class="section-number-4">1.4.5</span> Tensor -> Vector</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_vector</span>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaa83fa" class="outline-4">
|
||||
<h4 id="orgaaa83fa"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org08b320f" class="outline-4">
|
||||
<h4 id="org08b320f"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</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_matrix</span>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c81ef6" class="outline-3">
|
||||
<h3 id="org3c81ef6"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org8607258" class="outline-3">
|
||||
<h3 id="org8607258"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc674182" class="outline-3">
|
||||
<h3 id="orgc674182"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgad0ae09" class="outline-3">
|
||||
<h3 id="orgad0ae09"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgdc95d1d" class="outline-3">
|
||||
<h3 id="orgdc95d1d"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org34fc123" class="outline-3">
|
||||
<h3 id="org34fc123"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb834c11" class="outline-2">
|
||||
<h2 id="orgb834c11"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org43cdfe4" class="outline-2">
|
||||
<h2 id="org43cdfe4"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc87c7f0" class="outline-3">
|
||||
<h3 id="orgc87c7f0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgf387742" class="outline-3">
|
||||
<h3 id="orgf387742"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org905b481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46570e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff3a792" class="outline-3">
|
||||
<h3 id="orgff3a792"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orge574df4" class="outline-3">
|
||||
<h3 id="orge574df4"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc4fd04a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6318630" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f6fbee" class="outline-3">
|
||||
<h3 id="org1f6fbee"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org1ca8159" class="outline-3">
|
||||
<h3 id="org1ca8159"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1732,7 +1732,7 @@ 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="orgb2e3886" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8682ca4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org814d7bb" class="outline-3">
|
||||
<h3 id="org814d7bb"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orga28bd62" class="outline-3">
|
||||
<h3 id="orga28bd62"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc417494" class="outline-4">
|
||||
<h4 id="orgc417494"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-org6b23d22" class="outline-4">
|
||||
<h4 id="org6b23d22"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<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="#org58318ea">1. Context handling</a>
|
||||
<li><a href="#org9707dbf">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0906a0">1.1. Data structure</a></li>
|
||||
<li><a href="#org9d4cbb1">1.2. Creation</a></li>
|
||||
<li><a href="#orgdbe7152">1.3. Locking</a></li>
|
||||
<li><a href="#org234f5c9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org73d2fab">1.5. Destroy</a></li>
|
||||
<li><a href="#org2001a29">1.1. Data structure</a></li>
|
||||
<li><a href="#org7badde5">1.2. Creation</a></li>
|
||||
<li><a href="#orgc10ec74">1.3. Locking</a></li>
|
||||
<li><a href="#org9d27d44">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8e3ce3d">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58318ea" class="outline-2">
|
||||
<h2 id="org58318ea"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9707dbf" class="outline-2">
|
||||
<h2 id="org9707dbf"><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="org9c96f6a"><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="org2f4501b"><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-orgc0906a0" class="outline-3">
|
||||
<h3 id="orgc0906a0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2001a29" class="outline-3">
|
||||
<h3 id="org2001a29"><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="#org9d4cbb1">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org73d2fab">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org234f5c9">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org7badde5">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org8e3ce3d">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org9d27d44">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-org9d4cbb1" class="outline-3">
|
||||
<h3 id="org9d4cbb1"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org7badde5" class="outline-3">
|
||||
<h3 id="org7badde5"><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.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdbe7152" class="outline-3">
|
||||
<h3 id="orgdbe7152"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgc10ec74" class="outline-3">
|
||||
<h3 id="orgc10ec74"><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
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org234f5c9" class="outline-3">
|
||||
<h3 id="org234f5c9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org9d27d44" class="outline-3">
|
||||
<h3 id="org9d27d44"><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
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org73d2fab" class="outline-3">
|
||||
<h3 id="org73d2fab"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org8e3ce3d" class="outline-3">
|
||||
<h3 id="org8e3ce3d"><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.
|
||||
@ -661,7 +661,7 @@ 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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdb88137">1. Context</a>
|
||||
<li><a href="#org7af5d1e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb715db6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgacbd8ec">1.2. Access functions</a></li>
|
||||
<li><a href="#org8e92825">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge72e298">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org0dfa4a8">1.5. Test</a></li>
|
||||
<li><a href="#org1d8ccd6">1.1. Data structure</a></li>
|
||||
<li><a href="#org7e402cb">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc070a42">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4e4e156">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga3bf6ac">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9136b0f">2. Computation</a>
|
||||
<li><a href="#org8e5a67b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga201180">2.1. Determinant matrix</a>
|
||||
<li><a href="#org0f3d31d">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb723904">2.1.1. Get</a></li>
|
||||
<li><a href="#orgafe7658">2.1.2. Provide</a></li>
|
||||
<li><a href="#org47f3e3a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org97561b6">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgcfffa29">2.1.5. Test</a></li>
|
||||
<li><a href="#org21eb510">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaeaebbe">2.1.2. Provide</a></li>
|
||||
<li><a href="#org537c104">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgefb433d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgbcb0935">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8dd02b1">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org99c7de9">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2232df6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaaf06c0">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3aee71d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org09e15a3">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org72685e4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc3d469e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org51f2a85">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge24208a">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-orgdb88137" class="outline-2">
|
||||
<h2 id="orgdb88137"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7af5d1e" class="outline-2">
|
||||
<h2 id="org7af5d1e"><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-orgb715db6" class="outline-3">
|
||||
<h3 id="orgb715db6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1d8ccd6" class="outline-3">
|
||||
<h3 id="org1d8ccd6"><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-orgacbd8ec" class="outline-3">
|
||||
<h3 id="orgacbd8ec"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7e402cb" class="outline-3">
|
||||
<h3 id="org7e402cb"><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-org8e92825" class="outline-3">
|
||||
<h3 id="org8e92825"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc070a42" class="outline-3">
|
||||
<h3 id="orgc070a42"><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-orge72e298" class="outline-3">
|
||||
<h3 id="orge72e298"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org4e4e156" class="outline-3">
|
||||
<h3 id="org4e4e156"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org0dfa4a8" class="outline-3">
|
||||
<h3 id="org0dfa4a8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga3bf6ac" class="outline-3">
|
||||
<h3 id="orga3bf6ac"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9136b0f" class="outline-2">
|
||||
<h2 id="org9136b0f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8e5a67b" class="outline-2">
|
||||
<h2 id="org8e5a67b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga201180" class="outline-3">
|
||||
<h3 id="orga201180"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org0f3d31d" class="outline-3">
|
||||
<h3 id="org0f3d31d"><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-orgb723904" class="outline-4">
|
||||
<h4 id="orgb723904"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org21eb510" class="outline-4">
|
||||
<h4 id="org21eb510"><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-orgafe7658" class="outline-4">
|
||||
<h4 id="orgafe7658"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaeaebbe" class="outline-4">
|
||||
<h4 id="orgaeaebbe"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47f3e3a" class="outline-4">
|
||||
<h4 id="org47f3e3a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org537c104" class="outline-4">
|
||||
<h4 id="org537c104"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org025aba4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge168512" 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-org97561b6" class="outline-4">
|
||||
<h4 id="org97561b6"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgefb433d" class="outline-4">
|
||||
<h4 id="orgefb433d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org9f3d9d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b51151" 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-orgcfffa29" class="outline-4">
|
||||
<h4 id="orgcfffa29"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgbcb0935" class="outline-4">
|
||||
<h4 id="orgbcb0935"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dd02b1" class="outline-3">
|
||||
<h3 id="org8dd02b1"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org99c7de9" class="outline-3">
|
||||
<h3 id="org99c7de9"><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-org2232df6" class="outline-4">
|
||||
<h4 id="org2232df6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org72685e4" class="outline-4">
|
||||
<h4 id="org72685e4"><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-orgaaf06c0" class="outline-4">
|
||||
<h4 id="orgaaf06c0"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc3d469e" class="outline-4">
|
||||
<h4 id="orgc3d469e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aee71d" class="outline-4">
|
||||
<h4 id="org3aee71d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org51f2a85" class="outline-4">
|
||||
<h4 id="org51f2a85"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd66cd89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1fe5d67" 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-org09e15a3" class="outline-4">
|
||||
<h4 id="org09e15a3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge24208a" class="outline-4">
|
||||
<h4 id="orge24208a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgd189bb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89755af" 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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7f106a7">1. Squared distance</a>
|
||||
<li><a href="#org47edd72">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7cb3692">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd1cade2">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb5d67c5">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgf5b82ec">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga69e456">2. Distance</a>
|
||||
<li><a href="#org4df5861">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5887ef0">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org0bed833">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6f266f7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3451851">2.1.2. C header</a></li>
|
||||
<li><a href="#org3977e6d">2.1.3. Source</a></li>
|
||||
<li><a href="#org9bad76d">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd026114">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdcd90c7">2.1.2. C header</a></li>
|
||||
<li><a href="#orgef2810c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf6840b8">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9316898">3. Rescaled Distance</a>
|
||||
<li><a href="#org2f2b2cc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org725b7ab">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org13c88b3">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge4fcab1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8a72333">3.1.2. C header</a></li>
|
||||
<li><a href="#orgeef72f4">3.1.3. Source</a></li>
|
||||
<li><a href="#org754ae8f">3.1.4. Performance</a></li>
|
||||
<li><a href="#org51a8fbc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4438804">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf167f8b">3.1.3. Source</a></li>
|
||||
<li><a href="#org14f6667">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2512094">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgabd4d50">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org39cbf3a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org201bac5">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f106a7" class="outline-2">
|
||||
<h2 id="org7f106a7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org47edd72" class="outline-2">
|
||||
<h2 id="org47edd72"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7cb3692" class="outline-3">
|
||||
<h3 id="org7cb3692"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd1cade2" class="outline-3">
|
||||
<h3 id="orgd1cade2"><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="org7037b10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0901866" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d67c5" class="outline-4">
|
||||
<h4 id="orgb5d67c5"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgf5b82ec" class="outline-4">
|
||||
<h4 id="orgf5b82ec"><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-orga69e456" class="outline-2">
|
||||
<h2 id="orga69e456"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org4df5861" class="outline-2">
|
||||
<h2 id="org4df5861"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5887ef0" class="outline-3">
|
||||
<h3 id="org5887ef0"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org0bed833" class="outline-3">
|
||||
<h3 id="org0bed833"><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="orgebc7a36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0941b8e" 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-org6f266f7" class="outline-4">
|
||||
<h4 id="org6f266f7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd026114" class="outline-4">
|
||||
<h4 id="orgd026114"><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-org3451851" class="outline-4">
|
||||
<h4 id="org3451851"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdcd90c7" class="outline-4">
|
||||
<h4 id="orgdcd90c7"><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-org3977e6d" class="outline-4">
|
||||
<h4 id="org3977e6d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgef2810c" class="outline-4">
|
||||
<h4 id="orgef2810c"><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-org9bad76d" class="outline-4">
|
||||
<h4 id="org9bad76d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf6840b8" class="outline-4">
|
||||
<h4 id="orgf6840b8"><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-org9316898" class="outline-2">
|
||||
<h2 id="org9316898"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2f2b2cc" class="outline-2">
|
||||
<h2 id="org2f2b2cc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org725b7ab" class="outline-3">
|
||||
<h3 id="org725b7ab"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org13c88b3" class="outline-3">
|
||||
<h3 id="org13c88b3"><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="orgbcd4dbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8d6e6e" 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-orge4fcab1" class="outline-4">
|
||||
<h4 id="orge4fcab1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org51a8fbc" class="outline-4">
|
||||
<h4 id="org51a8fbc"><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-org8a72333" class="outline-4">
|
||||
<h4 id="org8a72333"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4438804" class="outline-4">
|
||||
<h4 id="org4438804"><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-orgeef72f4" class="outline-4">
|
||||
<h4 id="orgeef72f4"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf167f8b" class="outline-4">
|
||||
<h4 id="orgf167f8b"><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-org754ae8f" class="outline-4">
|
||||
<h4 id="org754ae8f"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org14f6667" class="outline-4">
|
||||
<h4 id="org14f6667"><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-org2512094" class="outline-2">
|
||||
<h2 id="org2512094"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgabd4d50" class="outline-2">
|
||||
<h2 id="orgabd4d50"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org39cbf3a" class="outline-3">
|
||||
<h3 id="org39cbf3a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org201bac5" class="outline-3">
|
||||
<h3 id="org201bac5"><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="org2a0613b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb598d9" 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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9ec76e2">1. Context</a>
|
||||
<li><a href="#org1c6125d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9f77d87">1.1. Data structure</a></li>
|
||||
<li><a href="#org4663fe7">1.2. Access functions</a>
|
||||
<li><a href="#orge0c8e4f">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a629d9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3c5f7c7">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org6cacb1c">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org36108d9">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org019351b">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9363aee">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org74aac61">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgdc15567">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org3616b9e">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7edf858">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd3b2a7c">1.4. Test</a></li>
|
||||
<li><a href="#orgd36f546">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org23f04e0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3539fb">2. Computation</a>
|
||||
<li><a href="#org395030a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org15912c4">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org8d95c00">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2c44138">2.1.1. Get</a></li>
|
||||
<li><a href="#org97fd92b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org84ccf2f">2.1.3. Test</a></li>
|
||||
<li><a href="#orga627a90">2.1.1. Get</a></li>
|
||||
<li><a href="#org4fca46a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd84599d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1546fa">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org5ad7ab7">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org04d8a5a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaf47b4c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgde38e87">2.2.3. Test</a></li>
|
||||
<li><a href="#orge07e272">2.2.1. Get</a></li>
|
||||
<li><a href="#orgad9921b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org68b1c4f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org182a5ed">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org7b23abe">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org952e343">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcd3b3cd">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9170fdc">2.3.3. Test</a></li>
|
||||
<li><a href="#org4b7ad4e">2.3.1. Get</a></li>
|
||||
<li><a href="#org06c2892">2.3.2. Compute</a></li>
|
||||
<li><a href="#org718ad50">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77e8544">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org1b6cf9d">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1bf09c1">2.4.1. Get</a></li>
|
||||
<li><a href="#org0223588">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4ef5975">2.4.3. Test</a></li>
|
||||
<li><a href="#org1c5a6e5">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd637fc7">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc12605e">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1b43bd">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgb040a48">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org045c3b3">2.5.1. Get</a></li>
|
||||
<li><a href="#org968f417">2.5.2. Compute</a></li>
|
||||
<li><a href="#org67783f2">2.5.3. Test</a></li>
|
||||
<li><a href="#org15ac10b">2.5.1. Get</a></li>
|
||||
<li><a href="#org8d11892">2.5.2. Compute</a></li>
|
||||
<li><a href="#org0561286">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bbe078">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org1ac7402">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5d867f0">2.6.1. Get</a></li>
|
||||
<li><a href="#orgcf38acf">2.6.2. Compute</a></li>
|
||||
<li><a href="#org616987c">2.6.3. Test</a></li>
|
||||
<li><a href="#orgafe3fc0">2.6.1. Get</a></li>
|
||||
<li><a href="#org4491607">2.6.2. Compute</a></li>
|
||||
<li><a href="#org650a784">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bf20ba">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orged03d39">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org73733d1">2.7.1. Get</a></li>
|
||||
<li><a href="#org1b4681e">2.7.2. Compute</a></li>
|
||||
<li><a href="#org90a4530">2.7.3. Test</a></li>
|
||||
<li><a href="#org58853b0">2.7.1. Get</a></li>
|
||||
<li><a href="#orgabcacc7">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgf7664f6">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbed8d76">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org8d56c09">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org936dd78">2.8.1. Get</a></li>
|
||||
<li><a href="#org188982f">2.8.2. Compute</a></li>
|
||||
<li><a href="#org354fde2">2.8.3. Test</a></li>
|
||||
<li><a href="#org998a84c">2.8.1. Get</a></li>
|
||||
<li><a href="#org0f24ec8">2.8.2. Compute</a></li>
|
||||
<li><a href="#orge1a8bc7">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ad4dc6">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgf4fe4ab">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ec76e2" class="outline-2">
|
||||
<h2 id="org9ec76e2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1c6125d" class="outline-2">
|
||||
<h2 id="org1c6125d"><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:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f77d87" class="outline-3">
|
||||
<h3 id="org9f77d87"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge0c8e4f" class="outline-3">
|
||||
<h3 id="orge0c8e4f"><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> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4663fe7" class="outline-3">
|
||||
<h3 id="org4663fe7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6a629d9" class="outline-3">
|
||||
<h3 id="org6a629d9"><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
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c5f7c7" class="outline-4">
|
||||
<h4 id="org3c5f7c7"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org9363aee" class="outline-4">
|
||||
<h4 id="org9363aee"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cacb1c" class="outline-4">
|
||||
<h4 id="org6cacb1c"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org74aac61" class="outline-4">
|
||||
<h4 id="org74aac61"><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
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36108d9" class="outline-4">
|
||||
<h4 id="org36108d9"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgdc15567" class="outline-4">
|
||||
<h4 id="orgdc15567"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org019351b" class="outline-4">
|
||||
<h4 id="org019351b"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org3616b9e" class="outline-4">
|
||||
<h4 id="org3616b9e"><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
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7edf858" class="outline-3">
|
||||
<h3 id="org7edf858"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd36f546" class="outline-3">
|
||||
<h3 id="orgd36f546"><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
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3b2a7c" class="outline-3">
|
||||
<h3 id="orgd3b2a7c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org23f04e0" class="outline-3">
|
||||
<h3 id="org23f04e0"><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>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3539fb" class="outline-2">
|
||||
<h2 id="orge3539fb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org395030a" class="outline-2">
|
||||
<h2 id="org395030a"><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
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15912c4" class="outline-3">
|
||||
<h3 id="org15912c4"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org8d95c00" class="outline-3">
|
||||
<h3 id="org8d95c00"><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-org2c44138" class="outline-4">
|
||||
<h4 id="org2c44138"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga627a90" class="outline-4">
|
||||
<h4 id="orga627a90"><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>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97fd92b" class="outline-4">
|
||||
<h4 id="org97fd92b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4fca46a" class="outline-4">
|
||||
<h4 id="org4fca46a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org06fcbf2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org862873a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84ccf2f" class="outline-4">
|
||||
<h4 id="org84ccf2f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd84599d" class="outline-4">
|
||||
<h4 id="orgd84599d"><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>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1546fa" class="outline-3">
|
||||
<h3 id="orgc1546fa"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org5ad7ab7" class="outline-3">
|
||||
<h3 id="org5ad7ab7"><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
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04d8a5a" class="outline-4">
|
||||
<h4 id="org04d8a5a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge07e272" class="outline-4">
|
||||
<h4 id="orge07e272"><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>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf47b4c" class="outline-4">
|
||||
<h4 id="orgaf47b4c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgad9921b" class="outline-4">
|
||||
<h4 id="orgad9921b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org87a5fe2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5d74db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde38e87" class="outline-4">
|
||||
<h4 id="orgde38e87"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org68b1c4f" class="outline-4">
|
||||
<h4 id="org68b1c4f"><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>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org182a5ed" class="outline-3">
|
||||
<h3 id="org182a5ed"><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-org7b23abe" class="outline-3">
|
||||
<h3 id="org7b23abe"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org952e343" class="outline-4">
|
||||
<h4 id="org952e343"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4b7ad4e" class="outline-4">
|
||||
<h4 id="org4b7ad4e"><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>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd3b3cd" class="outline-4">
|
||||
<h4 id="orgcd3b3cd"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org06c2892" class="outline-4">
|
||||
<h4 id="org06c2892"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3543117" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e07403" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9170fdc" class="outline-4">
|
||||
<h4 id="org9170fdc"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org718ad50" class="outline-4">
|
||||
<h4 id="org718ad50"><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>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77e8544" class="outline-3">
|
||||
<h3 id="org77e8544"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org1b6cf9d" class="outline-3">
|
||||
<h3 id="org1b6cf9d"><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.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bf09c1" class="outline-4">
|
||||
<h4 id="org1bf09c1"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org1c5a6e5" class="outline-4">
|
||||
<h4 id="org1c5a6e5"><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>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0223588" class="outline-4">
|
||||
<h4 id="org0223588"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd637fc7" class="outline-4">
|
||||
<h4 id="orgd637fc7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org7fd240e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1f2ecc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ef5975" class="outline-4">
|
||||
<h4 id="org4ef5975"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgc12605e" class="outline-4">
|
||||
<h4 id="orgc12605e"><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];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga1b43bd" class="outline-3">
|
||||
<h3 id="orga1b43bd"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgb040a48" class="outline-3">
|
||||
<h3 id="orgb040a48"><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-org045c3b3" class="outline-4">
|
||||
<h4 id="org045c3b3"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org15ac10b" class="outline-4">
|
||||
<h4 id="org15ac10b"><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>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org968f417" class="outline-4">
|
||||
<h4 id="org968f417"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org8d11892" class="outline-4">
|
||||
<h4 id="org8d11892"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org3392f79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6addfb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67783f2" class="outline-4">
|
||||
<h4 id="org67783f2"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org0561286" class="outline-4">
|
||||
<h4 id="org0561286"><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">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bbe078" class="outline-3">
|
||||
<h3 id="org2bbe078"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org1ac7402" class="outline-3">
|
||||
<h3 id="org1ac7402"><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
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d867f0" class="outline-4">
|
||||
<h4 id="org5d867f0"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgafe3fc0" class="outline-4">
|
||||
<h4 id="orgafe3fc0"><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>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcf38acf" class="outline-4">
|
||||
<h4 id="orgcf38acf"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org4491607" class="outline-4">
|
||||
<h4 id="org4491607"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orga36771e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc26cf46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org616987c" class="outline-4">
|
||||
<h4 id="org616987c"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org650a784" class="outline-4">
|
||||
<h4 id="org650a784"><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">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bf20ba" class="outline-3">
|
||||
<h3 id="org8bf20ba"><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-orged03d39" class="outline-3">
|
||||
<h3 id="orged03d39"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73733d1" class="outline-4">
|
||||
<h4 id="org73733d1"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org58853b0" class="outline-4">
|
||||
<h4 id="org58853b0"><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>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b4681e" class="outline-4">
|
||||
<h4 id="org1b4681e"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgabcacc7" class="outline-4">
|
||||
<h4 id="orgabcacc7"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org07787ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb129808" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a4530" class="outline-4">
|
||||
<h4 id="org90a4530"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgf7664f6" class="outline-4">
|
||||
<h4 id="orgf7664f6"><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">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbed8d76" class="outline-3">
|
||||
<h3 id="orgbed8d76"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org8d56c09" class="outline-3">
|
||||
<h3 id="org8d56c09"><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
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org936dd78" class="outline-4">
|
||||
<h4 id="org936dd78"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org998a84c" class="outline-4">
|
||||
<h4 id="org998a84c"><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>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org188982f" class="outline-4">
|
||||
<h4 id="org188982f"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org0f24ec8" class="outline-4">
|
||||
<h4 id="org0f24ec8"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org426c3bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f01337" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org354fde2" class="outline-4">
|
||||
<h4 id="org354fde2"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orge1a8bc7" class="outline-4">
|
||||
<h4 id="orge1a8bc7"><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];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ad4dc6" class="outline-3">
|
||||
<h3 id="org8ad4dc6"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgf4fe4ab" class="outline-3">
|
||||
<h3 id="orgf4fe4ab"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<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="#org97cdf89">1. Decoding errors</a></li>
|
||||
<li><a href="#orga33a565">2. Data structure in context</a></li>
|
||||
<li><a href="#orgead2f2e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8336dc1">4. Get the error</a></li>
|
||||
<li><a href="#org1c1ab6b">5. Failing</a></li>
|
||||
<li><a href="#orga32d212">1. Decoding errors</a></li>
|
||||
<li><a href="#org7e98a59">2. Data structure in context</a></li>
|
||||
<li><a href="#orgbbc0664">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org79fd06e">4. Get the error</a></li>
|
||||
<li><a href="#org9c351a1">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97cdf89" class="outline-2">
|
||||
<h2 id="org97cdf89"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orga32d212" class="outline-2">
|
||||
<h2 id="orga32d212"><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-orga33a565" class="outline-2">
|
||||
<h2 id="orga33a565"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org7e98a59" class="outline-2">
|
||||
<h2 id="org7e98a59"><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-orgead2f2e" class="outline-2">
|
||||
<h2 id="orgead2f2e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgbbc0664" class="outline-2">
|
||||
<h2 id="orgbbc0664"><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-org8336dc1" class="outline-2">
|
||||
<h2 id="org8336dc1"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org79fd06e" class="outline-2">
|
||||
<h2 id="org79fd06e"><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-org1c1ab6b" class="outline-2">
|
||||
<h2 id="org1c1ab6b"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9c351a1" class="outline-2">
|
||||
<h2 id="org9c351a1"><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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb4bf3a6">1. Introduction</a></li>
|
||||
<li><a href="#org9bdbc23">2. Context</a>
|
||||
<li><a href="#org2a39be7">1. Introduction</a></li>
|
||||
<li><a href="#org094768b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3fe8ef0">2.1. Data structure</a></li>
|
||||
<li><a href="#org1fd3b28">2.2. Access functions</a></li>
|
||||
<li><a href="#org2da9abd">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf065d60">2.4. Test</a></li>
|
||||
<li><a href="#org8bd7dad">2.1. Data structure</a></li>
|
||||
<li><a href="#org589eed6">2.2. Access functions</a></li>
|
||||
<li><a href="#org09ce1f5">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org0b5eee7">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7adf8fd">3. Computation</a>
|
||||
<li><a href="#org1c81fab">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3dc0573">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org609d327">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe44670">3.1.1. Get</a></li>
|
||||
<li><a href="#org5a675f9">3.1.2. Compute</a></li>
|
||||
<li><a href="#orgc2d6c10">3.1.3. Test</a></li>
|
||||
<li><a href="#orgd85d6b4">3.1.1. Get</a></li>
|
||||
<li><a href="#org6f84b23">3.1.2. Compute</a></li>
|
||||
<li><a href="#org4e10f51">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a52868">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgea6d2f7">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgeef3b06">3.2.1. Get</a></li>
|
||||
<li><a href="#org3c88ad2">3.2.2. Compute</a></li>
|
||||
<li><a href="#org8cebd50">3.2.3. Test</a></li>
|
||||
<li><a href="#org3fc3465">3.2.1. Get</a></li>
|
||||
<li><a href="#orgacf19ad">3.2.2. Compute</a></li>
|
||||
<li><a href="#org91759c8">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd330791">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org024eb2c">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7387336">3.3.1. Get</a></li>
|
||||
<li><a href="#org15a82bc">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgb417eb0">3.3.3. Test</a></li>
|
||||
<li><a href="#org4d81a2a">3.3.1. Get</a></li>
|
||||
<li><a href="#org69393ce">3.3.2. Compute</a></li>
|
||||
<li><a href="#org831cd4e">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e5149a">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org886e026">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org377504e">3.4.1. Get</a></li>
|
||||
<li><a href="#org5a0c6e8">3.4.2. Compute</a></li>
|
||||
<li><a href="#org181fcd2">3.4.3. Test</a></li>
|
||||
<li><a href="#orgbea6591">3.4.1. Get</a></li>
|
||||
<li><a href="#org3edba77">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgb2f334d">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org152a751">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org591c198">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org1c8efa4">3.5.1. Get</a></li>
|
||||
<li><a href="#org818c7cf">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgad1167a">3.5.3. Test</a></li>
|
||||
<li><a href="#org1c9cdfe">3.5.1. Get</a></li>
|
||||
<li><a href="#orgdc149f5">3.5.2. Compute</a></li>
|
||||
<li><a href="#org64cd01b">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32a73b2">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org92949e3">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org8ddd295">3.6.1. Get</a></li>
|
||||
<li><a href="#orgf9e1217">3.6.2. Compute</a></li>
|
||||
<li><a href="#orge7139dc">3.6.3. Test</a></li>
|
||||
<li><a href="#orgd961a91">3.6.1. Get</a></li>
|
||||
<li><a href="#org98ad829">3.6.2. Compute</a></li>
|
||||
<li><a href="#org4c64494">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9157c6">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orge4016ec">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org4f02f08">3.7.1. Get</a></li>
|
||||
<li><a href="#orga221df0">3.7.2. Compute</a></li>
|
||||
<li><a href="#orga908965">3.7.3. Test</a></li>
|
||||
<li><a href="#orgfa5546d">3.7.1. Get</a></li>
|
||||
<li><a href="#orgd972e16">3.7.2. Compute</a></li>
|
||||
<li><a href="#org4b9c63c">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b381c1">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgdb8f42c">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa1d2ae">3.8.1. Get</a></li>
|
||||
<li><a href="#orgde6b4ea">3.8.2. Compute</a></li>
|
||||
<li><a href="#orga9543f6">3.8.3. Test</a></li>
|
||||
<li><a href="#orgf47e89a">3.8.1. Get</a></li>
|
||||
<li><a href="#org70b1135">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgf62e0cd">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7556154">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org9acd5cd">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgce7395e">3.9.1. Get</a></li>
|
||||
<li><a href="#org3f3720b">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgb4d2296">3.9.3. Test</a></li>
|
||||
<li><a href="#org6c841fb">3.9.1. Get</a></li>
|
||||
<li><a href="#orge60bb3e">3.9.2. Compute</a></li>
|
||||
<li><a href="#orge15f423">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6968a0a">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org45885d9">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5a2f950">3.10.1. Get</a></li>
|
||||
<li><a href="#org5640df7">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org5f43b82">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org6d9e2c8">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org2f6bcca">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgc3d7b8c">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orga6d42db">3.10.7. Test</a></li>
|
||||
<li><a href="#org551593f">3.10.1. Get</a></li>
|
||||
<li><a href="#org208e4be">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org750ac0e">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org15f472a">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org2a445ae">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgddf1b37">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgfe0ec2a">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga078453">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org4c962fa">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org151b126">3.11.1. Get</a></li>
|
||||
<li><a href="#orgd1e5b88">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org05da995">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8c87087">3.11.4. Test</a></li>
|
||||
<li><a href="#org54a22b2">3.11.1. Get</a></li>
|
||||
<li><a href="#org73d9769">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org2160506">3.11.3. Compute</a></li>
|
||||
<li><a href="#org3dbee4b">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7bc03c">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org81e6c07">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org94a126c">3.12.1. Get</a></li>
|
||||
<li><a href="#org8273178">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org006d538">3.12.3. Compute</a></li>
|
||||
<li><a href="#org9c6880f">3.12.4. Test</a></li>
|
||||
<li><a href="#org07b2787">3.12.1. Get</a></li>
|
||||
<li><a href="#org5afa450">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orge043aa2">3.12.3. Compute</a></li>
|
||||
<li><a href="#org6e9dd09">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4bf3a6" class="outline-2">
|
||||
<h2 id="orgb4bf3a6"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org2a39be7" class="outline-2">
|
||||
<h2 id="org2a39be7"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9bdbc23" class="outline-2">
|
||||
<h2 id="org9bdbc23"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org094768b" class="outline-2">
|
||||
<h2 id="org094768b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="org2aadfb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1cb212" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fe8ef0" class="outline-3">
|
||||
<h3 id="org3fe8ef0"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8bd7dad" class="outline-3">
|
||||
<h3 id="org8bd7dad"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<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>{
|
||||
@ -943,8 +943,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fd3b28" class="outline-3">
|
||||
<h3 id="org1fd3b28"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org589eed6" class="outline-3">
|
||||
<h3 id="org589eed6"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2da9abd" class="outline-3">
|
||||
<h3 id="org2da9abd"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org09ce1f5" class="outline-3">
|
||||
<h3 id="org09ce1f5"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf065d60" class="outline-3">
|
||||
<h3 id="orgf065d60"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org0b5eee7" class="outline-3">
|
||||
<h3 id="org0b5eee7"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1166,8 +1166,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7adf8fd" class="outline-2">
|
||||
<h2 id="org7adf8fd"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org1c81fab" class="outline-2">
|
||||
<h2 id="org1c81fab"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1180,8 +1180,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dc0573" class="outline-3">
|
||||
<h3 id="org3dc0573"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org609d327" class="outline-3">
|
||||
<h3 id="org609d327"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1196,8 +1196,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe44670" class="outline-4">
|
||||
<h4 id="orgbe44670"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd85d6b4" class="outline-4">
|
||||
<h4 id="orgd85d6b4"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<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>);
|
||||
@ -1206,10 +1206,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a675f9" class="outline-4">
|
||||
<h4 id="org5a675f9"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6f84b23" class="outline-4">
|
||||
<h4 id="org6f84b23"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org5eaaeaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05c6c1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1359,8 +1359,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc2d6c10" class="outline-4">
|
||||
<h4 id="orgc2d6c10"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4e10f51" class="outline-4">
|
||||
<h4 id="org4e10f51"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<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>));
|
||||
@ -1410,8 +1410,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a52868" class="outline-3">
|
||||
<h3 id="org4a52868"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgea6d2f7" class="outline-3">
|
||||
<h3 id="orgea6d2f7"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1426,8 +1426,8 @@ 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-orgeef3b06" class="outline-4">
|
||||
<h4 id="orgeef3b06"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3fc3465" class="outline-4">
|
||||
<h4 id="org3fc3465"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<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>);
|
||||
@ -1436,10 +1436,10 @@ 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-org3c88ad2" class="outline-4">
|
||||
<h4 id="org3c88ad2"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgacf19ad" class="outline-4">
|
||||
<h4 id="orgacf19ad"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org8a23969" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35fba27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1614,8 +1614,8 @@ 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-org8cebd50" class="outline-4">
|
||||
<h4 id="org8cebd50"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org91759c8" class="outline-4">
|
||||
<h4 id="org91759c8"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1633,8 +1633,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd330791" class="outline-3">
|
||||
<h3 id="orgd330791"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org024eb2c" class="outline-3">
|
||||
<h3 id="org024eb2c"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1649,8 +1649,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7387336" class="outline-4">
|
||||
<h4 id="org7387336"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4d81a2a" class="outline-4">
|
||||
<h4 id="org4d81a2a"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<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>);
|
||||
@ -1659,10 +1659,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15a82bc" class="outline-4">
|
||||
<h4 id="org15a82bc"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org69393ce" class="outline-4">
|
||||
<h4 id="org69393ce"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgc90f2e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7ceee4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1877,8 +1877,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb417eb0" class="outline-4">
|
||||
<h4 id="orgb417eb0"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org831cd4e" class="outline-4">
|
||||
<h4 id="org831cd4e"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1900,8 +1900,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e5149a" class="outline-3">
|
||||
<h3 id="org6e5149a"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org886e026" class="outline-3">
|
||||
<h3 id="org886e026"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1916,8 +1916,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org377504e" class="outline-4">
|
||||
<h4 id="org377504e"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgbea6591" class="outline-4">
|
||||
<h4 id="orgbea6591"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<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>);
|
||||
@ -1926,10 +1926,10 @@ 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-org5a0c6e8" class="outline-4">
|
||||
<h4 id="org5a0c6e8"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org3edba77" class="outline-4">
|
||||
<h4 id="org3edba77"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org7d3b7de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcee69d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2111,8 +2111,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org181fcd2" class="outline-4">
|
||||
<h4 id="org181fcd2"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb2f334d" class="outline-4">
|
||||
<h4 id="orgb2f334d"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2130,8 +2130,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org152a751" class="outline-3">
|
||||
<h3 id="org152a751"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org591c198" class="outline-3">
|
||||
<h3 id="org591c198"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2144,8 +2144,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c8efa4" class="outline-4">
|
||||
<h4 id="org1c8efa4"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org1c9cdfe" class="outline-4">
|
||||
<h4 id="org1c9cdfe"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<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>);
|
||||
@ -2154,10 +2154,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org818c7cf" class="outline-4">
|
||||
<h4 id="org818c7cf"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdc149f5" class="outline-4">
|
||||
<h4 id="orgdc149f5"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orga0a85ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d559a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2378,8 +2378,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgad1167a" class="outline-4">
|
||||
<h4 id="orgad1167a"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org64cd01b" class="outline-4">
|
||||
<h4 id="org64cd01b"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2401,8 +2401,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32a73b2" class="outline-3">
|
||||
<h3 id="org32a73b2"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org92949e3" class="outline-3">
|
||||
<h3 id="org92949e3"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2420,8 +2420,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ddd295" class="outline-4">
|
||||
<h4 id="org8ddd295"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgd961a91" class="outline-4">
|
||||
<h4 id="orgd961a91"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<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>);
|
||||
@ -2430,10 +2430,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9e1217" class="outline-4">
|
||||
<h4 id="orgf9e1217"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org98ad829" class="outline-4">
|
||||
<h4 id="org98ad829"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org187475b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7be9e9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2607,8 +2607,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7139dc" class="outline-4">
|
||||
<h4 id="orge7139dc"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org4c64494" class="outline-4">
|
||||
<h4 id="org4c64494"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<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>));
|
||||
@ -2631,8 +2631,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9157c6" class="outline-3">
|
||||
<h3 id="orgc9157c6"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orge4016ec" class="outline-3">
|
||||
<h3 id="orge4016ec"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2647,8 +2647,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4f02f08" class="outline-4">
|
||||
<h4 id="org4f02f08"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa5546d" class="outline-4">
|
||||
<h4 id="orgfa5546d"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<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>);
|
||||
@ -2657,10 +2657,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga221df0" class="outline-4">
|
||||
<h4 id="orga221df0"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd972e16" class="outline-4">
|
||||
<h4 id="orgd972e16"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org2d92084" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81a4468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2847,8 +2847,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga908965" class="outline-4">
|
||||
<h4 id="orga908965"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org4b9c63c" class="outline-4">
|
||||
<h4 id="org4b9c63c"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2868,8 +2868,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b381c1" class="outline-3">
|
||||
<h3 id="org2b381c1"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgdb8f42c" class="outline-3">
|
||||
<h3 id="orgdb8f42c"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2887,8 +2887,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa1d2ae" class="outline-4">
|
||||
<h4 id="orgaa1d2ae"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgf47e89a" class="outline-4">
|
||||
<h4 id="orgf47e89a"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<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>);
|
||||
@ -2897,10 +2897,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde6b4ea" class="outline-4">
|
||||
<h4 id="orgde6b4ea"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org70b1135" class="outline-4">
|
||||
<h4 id="org70b1135"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org9eaa739" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org308be02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3064,8 +3064,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9543f6" class="outline-4">
|
||||
<h4 id="orga9543f6"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgf62e0cd" class="outline-4">
|
||||
<h4 id="orgf62e0cd"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<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>));
|
||||
@ -3087,8 +3087,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7556154" class="outline-3">
|
||||
<h3 id="org7556154"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org9acd5cd" class="outline-3">
|
||||
<h3 id="org9acd5cd"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3097,8 +3097,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgce7395e" class="outline-4">
|
||||
<h4 id="orgce7395e"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org6c841fb" class="outline-4">
|
||||
<h4 id="org6c841fb"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<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>);
|
||||
@ -3107,10 +3107,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f3720b" class="outline-4">
|
||||
<h4 id="org3f3720b"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orge60bb3e" class="outline-4">
|
||||
<h4 id="orge60bb3e"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org579cede" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org47aebb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3320,8 +3320,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4d2296" class="outline-4">
|
||||
<h4 id="orgb4d2296"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orge15f423" class="outline-4">
|
||||
<h4 id="orge15f423"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<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>));
|
||||
@ -3343,8 +3343,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6968a0a" class="outline-3">
|
||||
<h3 id="org6968a0a"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org45885d9" class="outline-3">
|
||||
<h3 id="org45885d9"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3353,8 +3353,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a2f950" class="outline-4">
|
||||
<h4 id="org5a2f950"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org551593f" class="outline-4">
|
||||
<h4 id="org551593f"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<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>);
|
||||
@ -3367,10 +3367,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5640df7" class="outline-4">
|
||||
<h4 id="org5640df7"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org208e4be" class="outline-4">
|
||||
<h4 id="org208e4be"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="orge78757c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91d1dee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3468,10 +3468,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5f43b82" class="outline-4">
|
||||
<h4 id="org5f43b82"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org750ac0e" class="outline-4">
|
||||
<h4 id="org750ac0e"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="orga912cb7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4159ae9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3605,10 +3605,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6d9e2c8" class="outline-4">
|
||||
<h4 id="org6d9e2c8"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org15f472a" class="outline-4">
|
||||
<h4 id="org15f472a"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="org4a00911" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53750fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3726,10 +3726,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2f6bcca" class="outline-4">
|
||||
<h4 id="org2f6bcca"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org2a445ae" class="outline-4">
|
||||
<h4 id="org2a445ae"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="orgab032f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51e74c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3924,10 +3924,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc3d7b8c" class="outline-4">
|
||||
<h4 id="orgc3d7b8c"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgddf1b37" class="outline-4">
|
||||
<h4 id="orgddf1b37"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org05e054d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf369704" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4115,8 +4115,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga6d42db" class="outline-4">
|
||||
<h4 id="orga6d42db"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-orgfe0ec2a" class="outline-4">
|
||||
<h4 id="orgfe0ec2a"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<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>));
|
||||
@ -4136,8 +4136,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga078453" class="outline-3">
|
||||
<h3 id="orga078453"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org4c962fa" class="outline-3">
|
||||
<h3 id="org4c962fa"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4149,8 +4149,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org151b126" class="outline-4">
|
||||
<h4 id="org151b126"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org54a22b2" class="outline-4">
|
||||
<h4 id="org54a22b2"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<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>);
|
||||
@ -4159,10 +4159,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1e5b88" class="outline-4">
|
||||
<h4 id="orgd1e5b88"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org73d9769" class="outline-4">
|
||||
<h4 id="org73d9769"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgbe18691" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5fefe69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4358,10 +4358,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05da995" class="outline-4">
|
||||
<h4 id="org05da995"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org2160506" class="outline-4">
|
||||
<h4 id="org2160506"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgaeb7440" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7003547" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4550,8 +4550,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c87087" class="outline-4">
|
||||
<h4 id="org8c87087"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org3dbee4b" class="outline-4">
|
||||
<h4 id="org3dbee4b"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4567,8 +4567,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7bc03c" class="outline-3">
|
||||
<h3 id="orgc7bc03c"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org81e6c07" class="outline-3">
|
||||
<h3 id="org81e6c07"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4580,8 +4580,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94a126c" class="outline-4">
|
||||
<h4 id="org94a126c"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org07b2787" class="outline-4">
|
||||
<h4 id="org07b2787"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<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>);
|
||||
@ -4590,10 +4590,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8273178" class="outline-4">
|
||||
<h4 id="org8273178"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org5afa450" class="outline-4">
|
||||
<h4 id="org5afa450"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org5771620" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb52923a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4826,10 +4826,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org006d538" class="outline-4">
|
||||
<h4 id="org006d538"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orge043aa2" class="outline-4">
|
||||
<h4 id="orge043aa2"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org9bf61bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b1bbed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5055,8 +5055,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9c6880f" class="outline-4">
|
||||
<h4 id="org9c6880f"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org6e9dd09" class="outline-4">
|
||||
<h4 id="org6e9dd09"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5075,7 +5075,7 @@ 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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<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="#orgade8384">1. Context</a>
|
||||
<li><a href="#orge274149">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9c99013">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc481143">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc27bfc4">2. Computation</a>
|
||||
<li><a href="#org71c0bf6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org629ada0">2.1. Kinetic energy</a>
|
||||
<li><a href="#org8549eff">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6c233fa">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfd7a80d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org33b902f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf5e01ca">2.1.4. Test</a></li>
|
||||
<li><a href="#org3c77a2e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd381769">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge1fde45">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8d157ad">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2b2a3b">2.2. Potential energy</a>
|
||||
<li><a href="#orgdd8d6da">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org93f878e">2.2.1. Get</a></li>
|
||||
<li><a href="#orge5c709c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org17a749e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0636de5">2.2.4. Test</a></li>
|
||||
<li><a href="#orgcc81231">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfd7ee37">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2b79b0b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org54ac7d2">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08b9c6e">2.3. Local energy</a>
|
||||
<li><a href="#org2f3fad7">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org25277ae">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc36a5c9">2.3.2. Provide</a></li>
|
||||
<li><a href="#org01117ba">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgec780c5">2.3.4. Test</a></li>
|
||||
<li><a href="#org3829608">2.3.1. Get</a></li>
|
||||
<li><a href="#org68100bf">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2c1207c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org52f5fa9">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1002377">2.4. Drift vector</a>
|
||||
<li><a href="#org253dbb2">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org263c632">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf3d17ff">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5c11606">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org877e00c">2.4.4. Test</a></li>
|
||||
<li><a href="#org459c548">2.4.1. Get</a></li>
|
||||
<li><a href="#org912e7a4">2.4.2. Provide</a></li>
|
||||
<li><a href="#org30936a8">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc7eea33">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-orgade8384" class="outline-2">
|
||||
<h2 id="orgade8384"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge274149" class="outline-2">
|
||||
<h2 id="orge274149"><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-org9c99013" class="outline-3">
|
||||
<h3 id="org9c99013"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc481143" class="outline-3">
|
||||
<h3 id="orgc481143"><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-orgc27bfc4" class="outline-2">
|
||||
<h2 id="orgc27bfc4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org71c0bf6" class="outline-2">
|
||||
<h2 id="org71c0bf6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org629ada0" class="outline-3">
|
||||
<h3 id="org629ada0"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org8549eff" class="outline-3">
|
||||
<h3 id="org8549eff"><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-org6c233fa" class="outline-4">
|
||||
<h4 id="org6c233fa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3c77a2e" class="outline-4">
|
||||
<h4 id="org3c77a2e"><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-orgfd7a80d" class="outline-4">
|
||||
<h4 id="orgfd7a80d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd381769" class="outline-4">
|
||||
<h4 id="orgd381769"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33b902f" class="outline-4">
|
||||
<h4 id="org33b902f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orge1fde45" class="outline-4">
|
||||
<h4 id="orge1fde45"><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="org313c131" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd837ce7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5e01ca" class="outline-4">
|
||||
<h4 id="orgf5e01ca"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org8d157ad" class="outline-4">
|
||||
<h4 id="org8d157ad"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga2b2a3b" class="outline-3">
|
||||
<h3 id="orga2b2a3b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgdd8d6da" class="outline-3">
|
||||
<h3 id="orgdd8d6da"><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
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93f878e" class="outline-4">
|
||||
<h4 id="org93f878e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc81231" class="outline-4">
|
||||
<h4 id="orgcc81231"><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>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5c709c" class="outline-4">
|
||||
<h4 id="orge5c709c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfd7ee37" class="outline-4">
|
||||
<h4 id="orgfd7ee37"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17a749e" class="outline-4">
|
||||
<h4 id="org17a749e"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org2b79b0b" class="outline-4">
|
||||
<h4 id="org2b79b0b"><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="orga30e9d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbaaaf08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0636de5" class="outline-4">
|
||||
<h4 id="org0636de5"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org54ac7d2" class="outline-4">
|
||||
<h4 id="org54ac7d2"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org08b9c6e" class="outline-3">
|
||||
<h3 id="org08b9c6e"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org2f3fad7" class="outline-3">
|
||||
<h3 id="org2f3fad7"><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.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org25277ae" class="outline-4">
|
||||
<h4 id="org25277ae"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3829608" class="outline-4">
|
||||
<h4 id="org3829608"><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>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc36a5c9" class="outline-4">
|
||||
<h4 id="orgc36a5c9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org68100bf" class="outline-4">
|
||||
<h4 id="org68100bf"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01117ba" class="outline-4">
|
||||
<h4 id="org01117ba"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org2c1207c" class="outline-4">
|
||||
<h4 id="org2c1207c"><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="org6bf84e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org311e1de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec780c5" class="outline-4">
|
||||
<h4 id="orgec780c5"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org52f5fa9" class="outline-4">
|
||||
<h4 id="org52f5fa9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1002377" class="outline-3">
|
||||
<h3 id="org1002377"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org253dbb2" class="outline-3">
|
||||
<h3 id="org253dbb2"><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
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org263c632" class="outline-4">
|
||||
<h4 id="org263c632"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org459c548" class="outline-4">
|
||||
<h4 id="org459c548"><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>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3d17ff" class="outline-4">
|
||||
<h4 id="orgf3d17ff"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org912e7a4" class="outline-4">
|
||||
<h4 id="org912e7a4"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c11606" class="outline-4">
|
||||
<h4 id="org5c11606"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org30936a8" class="outline-4">
|
||||
<h4 id="org30936a8"><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="org132b6cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfeef46d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org877e00c" class="outline-4">
|
||||
<h4 id="org877e00c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgc7eea33" class="outline-4">
|
||||
<h4 id="orgc7eea33"><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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:01 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgca69abd">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga206290">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga47159b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgef44fa0">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9cb2ee5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0937d63">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca69abd" class="outline-2">
|
||||
<h2 id="orgca69abd"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgef44fa0" class="outline-2">
|
||||
<h2 id="orgef44fa0"><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-orga206290" class="outline-2">
|
||||
<h2 id="orga206290"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org9cb2ee5" class="outline-2">
|
||||
<h2 id="org9cb2ee5"><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-orga47159b" class="outline-2">
|
||||
<h2 id="orga47159b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org0937d63" class="outline-2">
|
||||
<h2 id="org0937d63"><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: 2022-02-09 Wed 23:01</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd6a6a25">1. Context</a>
|
||||
<li><a href="#org8f72b29">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4a77aa4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd2acdeb">1.2. Access functions</a></li>
|
||||
<li><a href="#org93a66f0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9cee7d2">1.1. Data structure</a></li>
|
||||
<li><a href="#org2935f41">1.2. Access functions</a></li>
|
||||
<li><a href="#org198b76d">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc23f54">2. Computation</a>
|
||||
<li><a href="#orgd6a3a4d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3369789">2.1. Computation of MOs</a>
|
||||
<li><a href="#org9f25283">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org9618c36">2.1.1. Get</a></li>
|
||||
<li><a href="#org3b05cd1">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0fddafd">2.1.3. Compute</a></li>
|
||||
<li><a href="#org65ad014">2.1.4. Test</a></li>
|
||||
<li><a href="#org91b0f37">2.1.1. Get</a></li>
|
||||
<li><a href="#org1dfc4cd">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga858748">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgf24e48a">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-orgd6a6a25" class="outline-2">
|
||||
<h2 id="orgd6a6a25"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8f72b29" class="outline-2">
|
||||
<h2 id="org8f72b29"><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-org4a77aa4" class="outline-3">
|
||||
<h3 id="org4a77aa4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9cee7d2" class="outline-3">
|
||||
<h3 id="org9cee7d2"><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-orgd2acdeb" class="outline-3">
|
||||
<h3 id="orgd2acdeb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2935f41" class="outline-3">
|
||||
<h3 id="org2935f41"><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-org93a66f0" class="outline-3">
|
||||
<h3 id="org93a66f0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org198b76d" class="outline-3">
|
||||
<h3 id="org198b76d"><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-orgfc23f54" class="outline-2">
|
||||
<h2 id="orgfc23f54"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd6a3a4d" class="outline-2">
|
||||
<h2 id="orgd6a3a4d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3369789" class="outline-3">
|
||||
<h3 id="org3369789"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org9f25283" class="outline-3">
|
||||
<h3 id="org9f25283"><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-org9618c36" class="outline-4">
|
||||
<h4 id="org9618c36"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org91b0f37" class="outline-4">
|
||||
<h4 id="org91b0f37"><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-org3b05cd1" class="outline-4">
|
||||
<h4 id="org3b05cd1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org1dfc4cd" class="outline-4">
|
||||
<h4 id="org1dfc4cd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fddafd" class="outline-4">
|
||||
<h4 id="org0fddafd"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orga858748" class="outline-4">
|
||||
<h4 id="orga858748"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org2b7f1b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf12d31c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org65ad014" class="outline-4">
|
||||
<h4 id="org65ad014"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgf24e48a" class="outline-4">
|
||||
<h4 id="orgf24e48a"><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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<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="#orgfeaf6cc">1. Context</a>
|
||||
<li><a href="#org9a84532">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf16e2c6">1.1. Data structure</a></li>
|
||||
<li><a href="#orga509bd8">1.2. Access functions</a></li>
|
||||
<li><a href="#org3a9a9c8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfa516d1">1.4. Test</a></li>
|
||||
<li><a href="#org6fb8bd8">1.1. Data structure</a></li>
|
||||
<li><a href="#org8281140">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf9bd5e8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9894478">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf20d8f1">2. Computation</a>
|
||||
<li><a href="#orgd934c57">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga0ad84c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgde1b081">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4252db6">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc1b499b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga4e0c65">2.1.3. Test</a></li>
|
||||
<li><a href="#org1869459">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd9e02e3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org76095ad">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc61b375">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org85e3a7e">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3ef5a3f">2.2.1. Get</a></li>
|
||||
<li><a href="#org21b923b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org56bf011">2.2.3. Test</a></li>
|
||||
<li><a href="#org7ec2e00">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbc62382">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga5970f4">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf6e4994">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2d6782d">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org57846bf">2.3.1. Get</a></li>
|
||||
<li><a href="#org2422e46">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga6279d9">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb34da72">2.3.1. Get</a></li>
|
||||
<li><a href="#org28647cf">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3debc9a">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-orgfeaf6cc" class="outline-2">
|
||||
<h2 id="orgfeaf6cc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9a84532" class="outline-2">
|
||||
<h2 id="org9a84532"><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-orgf16e2c6" class="outline-3">
|
||||
<h3 id="orgf16e2c6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6fb8bd8" class="outline-3">
|
||||
<h3 id="org6fb8bd8"><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-orga509bd8" class="outline-3">
|
||||
<h3 id="orga509bd8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8281140" class="outline-3">
|
||||
<h3 id="org8281140"><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-org3a9a9c8" class="outline-3">
|
||||
<h3 id="org3a9a9c8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf9bd5e8" class="outline-3">
|
||||
<h3 id="orgf9bd5e8"><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
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa516d1" class="outline-3">
|
||||
<h3 id="orgfa516d1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9894478" class="outline-3">
|
||||
<h3 id="org9894478"><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;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf20d8f1" class="outline-2">
|
||||
<h2 id="orgf20d8f1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd934c57" class="outline-2">
|
||||
<h2 id="orgd934c57"><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
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0ad84c" class="outline-3">
|
||||
<h3 id="orga0ad84c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgde1b081" class="outline-3">
|
||||
<h3 id="orgde1b081"><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-org4252db6" class="outline-4">
|
||||
<h4 id="org4252db6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1869459" class="outline-4">
|
||||
<h4 id="org1869459"><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>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1b499b" class="outline-4">
|
||||
<h4 id="orgc1b499b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd9e02e3" class="outline-4">
|
||||
<h4 id="orgd9e02e3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orged5ce6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87125b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4e0c65" class="outline-4">
|
||||
<h4 id="orga4e0c65"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org76095ad" class="outline-4">
|
||||
<h4 id="org76095ad"><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>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc61b375" class="outline-3">
|
||||
<h3 id="orgc61b375"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org85e3a7e" class="outline-3">
|
||||
<h3 id="org85e3a7e"><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-org3ef5a3f" class="outline-4">
|
||||
<h4 id="org3ef5a3f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7ec2e00" class="outline-4">
|
||||
<h4 id="org7ec2e00"><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>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21b923b" class="outline-4">
|
||||
<h4 id="org21b923b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbc62382" class="outline-4">
|
||||
<h4 id="orgbc62382"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb04a66b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73c0acd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56bf011" class="outline-4">
|
||||
<h4 id="org56bf011"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga5970f4" class="outline-4">
|
||||
<h4 id="orga5970f4"><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>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6e4994" class="outline-3">
|
||||
<h3 id="orgf6e4994"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2d6782d" class="outline-3">
|
||||
<h3 id="org2d6782d"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57846bf" class="outline-4">
|
||||
<h4 id="org57846bf"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb34da72" class="outline-4">
|
||||
<h4 id="orgb34da72"><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: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2422e46" class="outline-4">
|
||||
<h4 id="org2422e46"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org28647cf" class="outline-4">
|
||||
<h4 id="org28647cf"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgb8272d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc2251b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6279d9" class="outline-4">
|
||||
<h4 id="orga6279d9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org3debc9a" class="outline-4">
|
||||
<h4 id="org3debc9a"><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>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org157a8e1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfe0fc78">2. Precision</a></li>
|
||||
<li><a href="#org6f93ee4">3. Range</a></li>
|
||||
<li><a href="#orgd67ad89">4. Helper functions</a></li>
|
||||
<li><a href="#org5acafd4">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4834bf9">2. Precision</a></li>
|
||||
<li><a href="#orgfbe29a4">3. Range</a></li>
|
||||
<li><a href="#orgce58ff7">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org157a8e1" class="outline-2">
|
||||
<h2 id="org157a8e1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org5acafd4" class="outline-2">
|
||||
<h2 id="org5acafd4"><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="org80f3a96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c19913" 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-orgfe0fc78" class="outline-2">
|
||||
<h2 id="orgfe0fc78"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4834bf9" class="outline-2">
|
||||
<h2 id="org4834bf9"><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-org6f93ee4" class="outline-2">
|
||||
<h2 id="org6f93ee4"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgfbe29a4" class="outline-2">
|
||||
<h2 id="orgfbe29a4"><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-orgd67ad89" class="outline-2">
|
||||
<h2 id="orgd67ad89"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgce58ff7" class="outline-2">
|
||||
<h2 id="orgce58ff7"><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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb223143">1. Context</a>
|
||||
<li><a href="#org695967f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9d0e00">1.1. Data structure</a></li>
|
||||
<li><a href="#org1d455b5">1.2. Access functions</a>
|
||||
<li><a href="#orgddf67d0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd7596bf">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org14e5d46">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd5359a5">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org94199c1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org467aafe">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5043c76">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcaa39a7">1.4. Test</a></li>
|
||||
<li><a href="#orgfc8fe24">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5d1ce8a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb223143" class="outline-2">
|
||||
<h2 id="orgb223143"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org695967f" class="outline-2">
|
||||
<h2 id="org695967f"><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:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9d0e00" class="outline-3">
|
||||
<h3 id="orgf9d0e00"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgddf67d0" class="outline-3">
|
||||
<h3 id="orgddf67d0"><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_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d455b5" class="outline-3">
|
||||
<h3 id="org1d455b5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd7596bf" class="outline-3">
|
||||
<h3 id="orgd7596bf"><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
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14e5d46" class="outline-4">
|
||||
<h4 id="org14e5d46"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org94199c1" class="outline-4">
|
||||
<h4 id="org94199c1"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5359a5" class="outline-4">
|
||||
<h4 id="orgd5359a5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org467aafe" class="outline-4">
|
||||
<h4 id="org467aafe"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5043c76" class="outline-3">
|
||||
<h3 id="org5043c76"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfc8fe24" class="outline-3">
|
||||
<h3 id="orgfc8fe24"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcaa39a7" class="outline-3">
|
||||
<h3 id="orgcaa39a7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5d1ce8a" class="outline-3">
|
||||
<h3 id="org5d1ce8a"><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>*/
|
||||
@ -676,7 +676,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<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="#org0600c12">1. Headers</a></li>
|
||||
<li><a href="#org9ce5f2b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org519a3fb">1. Headers</a></li>
|
||||
<li><a href="#org0a61798">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org96e31a2">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org44f9634">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga0cc009">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org757eaa7">2.1.2. C header</a></li>
|
||||
<li><a href="#org987ef7d">2.1.3. C source</a></li>
|
||||
<li><a href="#org61a3fb7">2.1.4. Performance</a></li>
|
||||
<li><a href="#org50f316e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org25ecf3b">2.1.2. C header</a></li>
|
||||
<li><a href="#org5d7570d">2.1.3. C source</a></li>
|
||||
<li><a href="#org29383e2">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70b2d9b">3. Woodbury 2x2</a>
|
||||
<li><a href="#org56f0748">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga34edc2">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orge84b681">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org345ad46">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f4c224">3.1.2. C header</a></li>
|
||||
<li><a href="#org06ca072">3.1.3. C source</a></li>
|
||||
<li><a href="#org27d1a84">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb981d9a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org6dcec6e">3.1.2. C header</a></li>
|
||||
<li><a href="#org53d57fb">3.1.3. C source</a></li>
|
||||
<li><a href="#org838c3c8">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6505e18">4. Woodbury 3x3</a>
|
||||
<li><a href="#org3700b8c">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org4450380">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org49eea47">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5aef605">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org25e5485">4.1.2. C header</a></li>
|
||||
<li><a href="#org28144dd">4.1.3. C source</a></li>
|
||||
<li><a href="#orgc4c4859">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgecd047b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org693e7ae">4.1.2. C header</a></li>
|
||||
<li><a href="#org1afbc52">4.1.3. C source</a></li>
|
||||
<li><a href="#orgfcf1ac5">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2de8e74">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org150dde8">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org25fc15b">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orge08436d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org32f0ce1">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org21d1531">5.1.2. C header</a></li>
|
||||
<li><a href="#org1fcd0db">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf9b68da">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org5fa42ad">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec3b429">5.1.2. C header</a></li>
|
||||
<li><a href="#orgc50ca3c">5.1.3. C source</a></li>
|
||||
<li><a href="#org65ab753">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org995c6e6">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgd02b17d">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org357de5f">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org9785a9d">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org97af09e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0bcd952">6.1.2. C header</a></li>
|
||||
<li><a href="#orgc1b3949">6.1.3. C source</a></li>
|
||||
<li><a href="#orgc580599">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgd8b8f22">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc00a4fc">6.1.2. C header</a></li>
|
||||
<li><a href="#org6865595">6.1.3. C source</a></li>
|
||||
<li><a href="#orge3e6e90">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d05b61">7. Helper Functions</a>
|
||||
<li><a href="#orgfec7eb0">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2887e14">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgdf52406">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgefd4fb3">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org377169f">7.1.2. C header</a></li>
|
||||
<li><a href="#orga5d4841">7.1.3. C source</a></li>
|
||||
<li><a href="#orgd243f9a">7.1.4. Performance</a></li>
|
||||
<li><a href="#org44fd021">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org00c49bb">7.1.2. C header</a></li>
|
||||
<li><a href="#orgdfaefa1">7.1.3. C source</a></li>
|
||||
<li><a href="#org592219c">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffab4ab">8. End of files</a></li>
|
||||
<li><a href="#orgbee0773">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0600c12" class="outline-2">
|
||||
<h2 id="org0600c12"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org519a3fb" class="outline-2">
|
||||
<h2 id="org519a3fb"><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-org9ce5f2b" class="outline-2">
|
||||
<h2 id="org9ce5f2b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org0a61798" class="outline-2">
|
||||
<h2 id="org0a61798"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org96e31a2" class="outline-3">
|
||||
<h3 id="org96e31a2"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org44f9634" class="outline-3">
|
||||
<h3 id="org44f9634"><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="org5791010" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92fede4" 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-orga0cc009" class="outline-4">
|
||||
<h4 id="orga0cc009"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org50f316e" class="outline-4">
|
||||
<h4 id="org50f316e"><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-org757eaa7" class="outline-4">
|
||||
<h4 id="org757eaa7"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org25ecf3b" class="outline-4">
|
||||
<h4 id="org25ecf3b"><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-org987ef7d" class="outline-4">
|
||||
<h4 id="org987ef7d"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5d7570d" class="outline-4">
|
||||
<h4 id="org5d7570d"><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-org61a3fb7" class="outline-4">
|
||||
<h4 id="org61a3fb7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org29383e2" class="outline-4">
|
||||
<h4 id="org29383e2"><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-org70b2d9b" class="outline-2">
|
||||
<h2 id="org70b2d9b"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org56f0748" class="outline-2">
|
||||
<h2 id="org56f0748"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga34edc2" class="outline-3">
|
||||
<h3 id="orga34edc2"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orge84b681" class="outline-3">
|
||||
<h3 id="orge84b681"><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="org4c064ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a41ceb" 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-org345ad46" class="outline-4">
|
||||
<h4 id="org345ad46"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb981d9a" class="outline-4">
|
||||
<h4 id="orgb981d9a"><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-org0f4c224" class="outline-4">
|
||||
<h4 id="org0f4c224"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6dcec6e" class="outline-4">
|
||||
<h4 id="org6dcec6e"><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-org06ca072" class="outline-4">
|
||||
<h4 id="org06ca072"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org53d57fb" class="outline-4">
|
||||
<h4 id="org53d57fb"><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-org27d1a84" class="outline-4">
|
||||
<h4 id="org27d1a84"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org838c3c8" class="outline-4">
|
||||
<h4 id="org838c3c8"><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-org6505e18" class="outline-2">
|
||||
<h2 id="org6505e18"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org3700b8c" class="outline-2">
|
||||
<h2 id="org3700b8c"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org4450380" class="outline-3">
|
||||
<h3 id="org4450380"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org49eea47" class="outline-3">
|
||||
<h3 id="org49eea47"><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="orgc06d9ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5adeea0" 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-org5aef605" class="outline-4">
|
||||
<h4 id="org5aef605"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgecd047b" class="outline-4">
|
||||
<h4 id="orgecd047b"><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-org25e5485" class="outline-4">
|
||||
<h4 id="org25e5485"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org693e7ae" class="outline-4">
|
||||
<h4 id="org693e7ae"><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-org28144dd" class="outline-4">
|
||||
<h4 id="org28144dd"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1afbc52" class="outline-4">
|
||||
<h4 id="org1afbc52"><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-orgc4c4859" class="outline-4">
|
||||
<h4 id="orgc4c4859"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgfcf1ac5" class="outline-4">
|
||||
<h4 id="orgfcf1ac5"><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-org2de8e74" class="outline-2">
|
||||
<h2 id="org2de8e74"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org150dde8" class="outline-2">
|
||||
<h2 id="org150dde8"><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-org25fc15b" class="outline-3">
|
||||
<h3 id="org25fc15b"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orge08436d" class="outline-3">
|
||||
<h3 id="orge08436d"><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="org48b2a8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1bd0b29" 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-org32f0ce1" class="outline-4">
|
||||
<h4 id="org32f0ce1"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5fa42ad" class="outline-4">
|
||||
<h4 id="org5fa42ad"><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-org21d1531" class="outline-4">
|
||||
<h4 id="org21d1531"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgec3b429" class="outline-4">
|
||||
<h4 id="orgec3b429"><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-org1fcd0db" class="outline-4">
|
||||
<h4 id="org1fcd0db"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc50ca3c" class="outline-4">
|
||||
<h4 id="orgc50ca3c"><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-orgf9b68da" class="outline-4">
|
||||
<h4 id="orgf9b68da"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org65ab753" class="outline-4">
|
||||
<h4 id="org65ab753"><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-org995c6e6" class="outline-2">
|
||||
<h2 id="org995c6e6"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgd02b17d" class="outline-2">
|
||||
<h2 id="orgd02b17d"><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-org357de5f" class="outline-3">
|
||||
<h3 id="org357de5f"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org9785a9d" class="outline-3">
|
||||
<h3 id="org9785a9d"><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="org9179a06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeaa5ea8" 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-org97af09e" class="outline-4">
|
||||
<h4 id="org97af09e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd8b8f22" class="outline-4">
|
||||
<h4 id="orgd8b8f22"><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-org0bcd952" class="outline-4">
|
||||
<h4 id="org0bcd952"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc00a4fc" class="outline-4">
|
||||
<h4 id="orgc00a4fc"><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-orgc1b3949" class="outline-4">
|
||||
<h4 id="orgc1b3949"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6865595" class="outline-4">
|
||||
<h4 id="org6865595"><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-orgc580599" class="outline-4">
|
||||
<h4 id="orgc580599"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orge3e6e90" class="outline-4">
|
||||
<h4 id="orge3e6e90"><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-org9d05b61" class="outline-2">
|
||||
<h2 id="org9d05b61"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgfec7eb0" class="outline-2">
|
||||
<h2 id="orgfec7eb0"><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-org2887e14" class="outline-3">
|
||||
<h3 id="org2887e14"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgdf52406" class="outline-3">
|
||||
<h3 id="orgdf52406"><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="org28f9932" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13946f9" 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-orgefd4fb3" class="outline-4">
|
||||
<h4 id="orgefd4fb3"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org44fd021" class="outline-4">
|
||||
<h4 id="org44fd021"><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-org377169f" class="outline-4">
|
||||
<h4 id="org377169f"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org00c49bb" class="outline-4">
|
||||
<h4 id="org00c49bb"><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-orga5d4841" class="outline-4">
|
||||
<h4 id="orga5d4841"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdfaefa1" class="outline-4">
|
||||
<h4 id="orgdfaefa1"><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-orgd243f9a" class="outline-4">
|
||||
<h4 id="orgd243f9a"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org592219c" class="outline-4">
|
||||
<h4 id="org592219c"><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-orgffab4ab" class="outline-2">
|
||||
<h2 id="orgffab4ab"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgbee0773" class="outline-2">
|
||||
<h2 id="orgbee0773"><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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:05 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org14d38b0">1. CHBrClF</a>
|
||||
<li><a href="#org48e72d2">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org427d374">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org16dedf1">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orge355484">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3092d20">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgc1dc72c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgec3b110">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org21465ae">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org43b4c84">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7af5d8">2. N2</a>
|
||||
<li><a href="#org5180a6d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgb61eb60">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1a9a84b">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5d03b41">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org6b260fe">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org46a68a6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org31564e9">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14d38b0" class="outline-2">
|
||||
<h2 id="org14d38b0"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org48e72d2" class="outline-2">
|
||||
<h2 id="org48e72d2"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org427d374" class="outline-3">
|
||||
<h3 id="org427d374"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc1dc72c" class="outline-3">
|
||||
<h3 id="orgc1dc72c"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16dedf1" class="outline-3">
|
||||
<h3 id="org16dedf1"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgec3b110" class="outline-3">
|
||||
<h3 id="orgec3b110"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge355484" class="outline-3">
|
||||
<h3 id="orge355484"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org21465ae" class="outline-3">
|
||||
<h3 id="org21465ae"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3092d20" class="outline-3">
|
||||
<h3 id="org3092d20"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org43b4c84" class="outline-3">
|
||||
<h3 id="org43b4c84"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7af5d8" class="outline-2">
|
||||
<h2 id="orga7af5d8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org5180a6d" class="outline-2">
|
||||
<h2 id="org5180a6d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb61eb60" class="outline-3">
|
||||
<h3 id="orgb61eb60"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6b260fe" class="outline-3">
|
||||
<h3 id="org6b260fe"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a9a84b" class="outline-3">
|
||||
<h3 id="org1a9a84b"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org46a68a6" class="outline-3">
|
||||
<h3 id="org46a68a6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d03b41" class="outline-3">
|
||||
<h3 id="org5d03b41"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org31564e9" class="outline-3">
|
||||
<h3 id="org31564e9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:05</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>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd8e5784">1. Local functions</a>
|
||||
<li><a href="#org997632a">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org70b8531">1.1. Open file</a></li>
|
||||
<li><a href="#org110a1a4">1.2. Electron</a></li>
|
||||
<li><a href="#orgf4a2842">1.3. Nucleus</a>
|
||||
<li><a href="#org27f037a">1.1. Open file</a></li>
|
||||
<li><a href="#org3dbc24e">1.2. Electron</a></li>
|
||||
<li><a href="#org16f4f4a">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5226d4">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9307bc0">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org9124705">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org534b475">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgae8f3eb">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbf2af86">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf09ebc6">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd5eedd8">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgaeb50cf">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org1b86d20">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3388fd1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1412889">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9ed232c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb762525">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgcce061c">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgec31390">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org41091e9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org07373b7">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb89c0e3">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org5ab6645">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb9c5351">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga982898">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org6c8d250">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4f3957d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org278d095">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org746e5e3">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga8f1b70">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org49a0d28">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge5797d6">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9f1feb5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org3c08056">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org77a544f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgcf38224">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc2fc4d5">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org71c5661">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org02fca60">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb03fab1">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb10c040">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org84b8fa2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgff43bda">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org56ded7e">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org231cdc1">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6440026">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org156741d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58f1b75">2. Read everything</a></li>
|
||||
<li><a href="#orgc4167f4">3. Test</a>
|
||||
<li><a href="#org0b0cb4b">2. Read everything</a></li>
|
||||
<li><a href="#org76932cc">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org5121751">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgd7b4178">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgef737e2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org8776504">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgcac7e26">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org18f3137">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgd604902">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org6c3be86">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-orgd8e5784" class="outline-2">
|
||||
<h2 id="orgd8e5784"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org997632a" class="outline-2">
|
||||
<h2 id="org997632a"><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-org70b8531" class="outline-3">
|
||||
<h3 id="org70b8531"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org27f037a" class="outline-3">
|
||||
<h3 id="org27f037a"><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-org110a1a4" class="outline-3">
|
||||
<h3 id="org110a1a4"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org3dbc24e" class="outline-3">
|
||||
<h3 id="org3dbc24e"><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-orgf4a2842" class="outline-3">
|
||||
<h3 id="orgf4a2842"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org16f4f4a" class="outline-3">
|
||||
<h3 id="org16f4f4a"><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-orgc5226d4" class="outline-4">
|
||||
<h4 id="orgc5226d4"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org534b475" class="outline-4">
|
||||
<h4 id="org534b475"><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-org9307bc0" class="outline-4">
|
||||
<h4 id="org9307bc0"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgae8f3eb" class="outline-4">
|
||||
<h4 id="orgae8f3eb"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9124705" class="outline-4">
|
||||
<h4 id="org9124705"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgbf2af86" class="outline-4">
|
||||
<h4 id="orgbf2af86"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf09ebc6" class="outline-3">
|
||||
<h3 id="orgf09ebc6"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd5eedd8" class="outline-3">
|
||||
<h3 id="orgd5eedd8"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaeb50cf" class="outline-4">
|
||||
<h4 id="orgaeb50cf"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org6c8d250" class="outline-4">
|
||||
<h4 id="org6c8d250"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b86d20" class="outline-4">
|
||||
<h4 id="org1b86d20"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org4f3957d" class="outline-4">
|
||||
<h4 id="org4f3957d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3388fd1" class="outline-4">
|
||||
<h4 id="org3388fd1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org278d095" class="outline-4">
|
||||
<h4 id="org278d095"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1412889" class="outline-4">
|
||||
<h4 id="org1412889"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org746e5e3" class="outline-4">
|
||||
<h4 id="org746e5e3"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ed232c" class="outline-4">
|
||||
<h4 id="org9ed232c"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orga8f1b70" class="outline-4">
|
||||
<h4 id="orga8f1b70"><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">{
|
||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb762525" class="outline-4">
|
||||
<h4 id="orgb762525"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org49a0d28" class="outline-4">
|
||||
<h4 id="org49a0d28"><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">{
|
||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcce061c" class="outline-4">
|
||||
<h4 id="orgcce061c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orge5797d6" class="outline-4">
|
||||
<h4 id="orge5797d6"><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">{
|
||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec31390" class="outline-4">
|
||||
<h4 id="orgec31390"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org9f1feb5" class="outline-4">
|
||||
<h4 id="org9f1feb5"><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">{
|
||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41091e9" class="outline-4">
|
||||
<h4 id="org41091e9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org3c08056" class="outline-4">
|
||||
<h4 id="org3c08056"><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">{
|
||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07373b7" class="outline-4">
|
||||
<h4 id="org07373b7"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org77a544f" class="outline-4">
|
||||
<h4 id="org77a544f"><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">{
|
||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb89c0e3" class="outline-4">
|
||||
<h4 id="orgb89c0e3"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgcf38224" class="outline-4">
|
||||
<h4 id="orgcf38224"><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">{
|
||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ab6645" class="outline-4">
|
||||
<h4 id="org5ab6645"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgc2fc4d5" class="outline-4">
|
||||
<h4 id="orgc2fc4d5"><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">{
|
||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9c5351" class="outline-4">
|
||||
<h4 id="orgb9c5351"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org71c5661" class="outline-4">
|
||||
<h4 id="org71c5661"><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">{
|
||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga982898" class="outline-4">
|
||||
<h4 id="orga982898"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org02fca60" class="outline-4">
|
||||
<h4 id="org02fca60"><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">{
|
||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb03fab1" class="outline-3">
|
||||
<h3 id="orgb03fab1"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb10c040" class="outline-3">
|
||||
<h3 id="orgb10c040"><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.
|
||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84b8fa2" class="outline-4">
|
||||
<h4 id="org84b8fa2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org56ded7e" class="outline-4">
|
||||
<h4 id="org56ded7e"><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;
|
||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff43bda" class="outline-4">
|
||||
<h4 id="orgff43bda"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org231cdc1" class="outline-4">
|
||||
<h4 id="org231cdc1"><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">{
|
||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6440026" class="outline-3">
|
||||
<h3 id="org6440026"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org156741d" class="outline-3">
|
||||
<h3 id="org156741d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org58f1b75" class="outline-2">
|
||||
<h2 id="org58f1b75"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0b0cb4b" class="outline-2">
|
||||
<h2 id="org0b0cb4b"><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>);
|
||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4167f4" class="outline-2">
|
||||
<h2 id="orgc4167f4"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org76932cc" class="outline-2">
|
||||
<h2 id="org76932cc"><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
|
||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5121751" class="outline-4">
|
||||
<h4 id="org5121751"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgcac7e26" class="outline-4">
|
||||
<h4 id="orgcac7e26"><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>);
|
||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7b4178" class="outline-4">
|
||||
<h4 id="orgd7b4178"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org18f3137" class="outline-4">
|
||||
<h4 id="org18f3137"><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>);
|
||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef737e2" class="outline-4">
|
||||
<h4 id="orgef737e2"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgd604902" class="outline-4">
|
||||
<h4 id="orgd604902"><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>);
|
||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8776504" class="outline-4">
|
||||
<h4 id="org8776504"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org6c3be86" class="outline-4">
|
||||
<h4 id="org6c3be86"><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>);
|
||||
@ -1794,7 +1794,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-09 Wed 23:02 -->
|
||||
<!-- 2022-02-11 Fri 14:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3d98d66">1. Verificarlo probes</a>
|
||||
<li><a href="#org9862c7a">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgee151bf">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc775b3a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0b5f761">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgda36d7a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org90fa852">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb543242">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org502c31b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org68243c2">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org52ed6bd">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgce8006b">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="#org6c7c2cf">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org036d958">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d98d66" class="outline-2">
|
||||
<h2 id="org3d98d66"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org9862c7a" class="outline-2">
|
||||
<h2 id="org9862c7a"><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-orgee151bf" class="outline-3">
|
||||
<h3 id="orgee151bf"><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-orgb543242" class="outline-3">
|
||||
<h3 id="orgb543242"><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-orgc775b3a" class="outline-3">
|
||||
<h3 id="orgc775b3a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org502c31b" class="outline-3">
|
||||
<h3 id="org502c31b"><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-org0b5f761" class="outline-3">
|
||||
<h3 id="org0b5f761"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org68243c2" class="outline-3">
|
||||
<h3 id="org68243c2"><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-orgda36d7a" class="outline-3">
|
||||
<h3 id="orgda36d7a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org52ed6bd" class="outline-3">
|
||||
<h3 id="org52ed6bd"><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-org90fa852" class="outline-3">
|
||||
<h3 id="org90fa852"><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-orgce8006b" class="outline-3">
|
||||
<h3 id="orgce8006b"><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-org6c7c2cf" class="outline-2">
|
||||
<h2 id="org6c7c2cf"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org036d958" class="outline-2">
|
||||
<h2 id="org036d958"><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: 2022-02-09 Wed 23:02</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 14:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user