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@ -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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||||
<!-- 2022-04-20 Wed 14:17 -->
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<!-- 2022-05-02 Mon 14:39 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
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</div>
|
||||
</body>
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@ -3,7 +3,7 @@
|
||||
"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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<!-- 2022-04-20 Wed 14:17 -->
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||||
<!-- 2022-05-02 Mon 14:39 -->
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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>Code examples</title>
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||||
@ -311,14 +311,14 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
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||||
<li><a href="#orgb4fbee8">1. Checking errors</a></li>
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<li><a href="#org9cc023d">2. Computing an atomic orbital on a grid</a></li>
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<li><a href="#org2ba5c23">1. Checking errors</a></li>
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<li><a href="#org2f73be1">2. Computing an atomic orbital on a grid</a></li>
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</ul>
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</div>
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</div>
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<div id="outline-container-orgb4fbee8" class="outline-2">
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<h2 id="orgb4fbee8"><span class="section-number-2">1</span> Checking errors</h2>
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<div id="outline-container-org2ba5c23" class="outline-2">
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<h2 id="org2ba5c23"><span class="section-number-2">1</span> Checking errors</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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All QMCkl functions return an error code. A convenient way to handle
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@ -327,7 +327,7 @@ error in text format and exits the program.
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</p>
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<div class="org-src-container">
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<pre class="src src-f90" id="org94d05d2"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
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<pre class="src src-f90" id="org76c7e6d"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
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<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
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<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
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<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
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@ -345,8 +345,8 @@ error in text format and exits the program.
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</div>
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</div>
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<div id="outline-container-org9cc023d" class="outline-2">
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<h2 id="org9cc023d"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
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<div id="outline-container-org2f73be1" class="outline-2">
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<h2 id="org2f73be1"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The following program, in Fortran, computes the values of an atomic
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@ -564,7 +564,7 @@ We finally print the value of the AO:
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</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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||||
<!-- 2022-04-20 Wed 14:17 -->
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||||
<!-- 2022-05-02 Mon 14:39 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org18af6a8">1. Installing QMCkl</a>
|
||||
<li><a href="#org88f29a9">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org32f819c">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgb249370">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgc7c067b">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6d84343">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
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</li>
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||||
<li><a href="#org928855c">2. Using QMCkl</a></li>
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<li><a href="#org5b0c685">3. Developing in QMCkl</a>
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<li><a href="#org174ab1b">2. Using QMCkl</a></li>
|
||||
<li><a href="#org1bb5297">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org52384d4">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgdb9c197">3.2. Source code editing</a></li>
|
||||
<li><a href="#org674c5e2">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgb3cade7">3.4. Coding rules</a></li>
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||||
<li><a href="#orgcd5bfcd">3.5. Design of the library</a></li>
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||||
<li><a href="#org25e2660">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgb5094d9">3.7. Application programming interface</a></li>
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<li><a href="#org86ca643">3.8. Global state</a></li>
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<li><a href="#orge9303af">3.9. Headers</a></li>
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||||
<li><a href="#orgd7fb88f">3.10. Low-level functions</a></li>
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||||
<li><a href="#org1527052">3.11. High-level functions</a></li>
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||||
<li><a href="#orge6f4552">3.12. Numerical precision</a></li>
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||||
<li><a href="#org80563bf">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgf5e7ea6">3.1. Literate programming</a></li>
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||||
<li><a href="#orge20bb65">3.2. Source code editing</a></li>
|
||||
<li><a href="#org9028e8c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org93bd442">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgc4c6c7e">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgd5693af">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org5012f24">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc0e22b2">3.8. Global state</a></li>
|
||||
<li><a href="#org3f5034f">3.9. Headers</a></li>
|
||||
<li><a href="#orgc688d66">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0887bc9">3.11. High-level functions</a></li>
|
||||
<li><a href="#orga040347">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org04a641b">3.13. Algorithms</a></li>
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||||
</ul>
|
||||
</li>
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||||
</ul>
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||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-org18af6a8" class="outline-2">
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||||
<h2 id="org18af6a8"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org88f29a9" class="outline-2">
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||||
<h2 id="org88f29a9"><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
|
||||
</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org32f819c" class="outline-3">
|
||||
<h3 id="org32f819c"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-orgc7c067b" class="outline-3">
|
||||
<h3 id="orgc7c067b"><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-orgb249370" class="outline-3">
|
||||
<h3 id="orgb249370"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org6d84343" class="outline-3">
|
||||
<h3 id="org6d84343"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To compile from the source repository, additional dependencies are
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||||
@ -409,8 +409,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org928855c" class="outline-2">
|
||||
<h2 id="org928855c"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org174ab1b" class="outline-2">
|
||||
<h2 id="org174ab1b"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b0c685" class="outline-2">
|
||||
<h2 id="org5b0c685"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org1bb5297" class="outline-2">
|
||||
<h2 id="org1bb5297"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org52384d4" class="outline-3">
|
||||
<h3 id="org52384d4"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgf5e7ea6" class="outline-3">
|
||||
<h3 id="orgf5e7ea6"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
@ -494,8 +494,8 @@ tarball contains the generated source code.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgdb9c197" class="outline-3">
|
||||
<h3 id="orgdb9c197"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orge20bb65" class="outline-3">
|
||||
<h3 id="orge20bb65"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
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>.
|
||||
@ -526,8 +526,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org674c5e2" class="outline-3">
|
||||
<h3 id="org674c5e2"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org9028e8c" class="outline-3">
|
||||
<h3 id="org9028e8c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
|
||||
@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3cade7" class="outline-3">
|
||||
<h3 id="orgb3cade7"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org93bd442" class="outline-3">
|
||||
<h3 id="org93bd442"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
|
||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-orgcd5bfcd" class="outline-3">
|
||||
<h3 id="orgcd5bfcd"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgc4c6c7e" class="outline-3">
|
||||
<h3 id="orgc4c6c7e"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<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).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25e2660" class="outline-3">
|
||||
<h3 id="org25e2660"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgd5693af" class="outline-3">
|
||||
<h3 id="orgd5693af"><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
|
||||
@ -646,8 +646,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5094d9" class="outline-3">
|
||||
<h3 id="orgb5094d9"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org5012f24" class="outline-3">
|
||||
<h3 id="org5012f24"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
@ -679,15 +679,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86ca643" class="outline-3">
|
||||
<h3 id="org86ca643"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc0e22b2" class="outline-3">
|
||||
<h3 id="orgc0e22b2"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
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="orgb7d4452">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org0c334cc">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9303af" class="outline-3">
|
||||
<h3 id="orge9303af"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org3f5034f" class="outline-3">
|
||||
<h3 id="org3f5034f"><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-orgd7fb88f" class="outline-3">
|
||||
<h3 id="orgd7fb88f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgc688d66" class="outline-3">
|
||||
<h3 id="orgc688d66"><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="#orgb7d4452"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org0c334cc"><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-org1527052" class="outline-3">
|
||||
<h3 id="org1527052"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0887bc9" class="outline-3">
|
||||
<h3 id="org0887bc9"><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-orge6f4552" class="outline-3">
|
||||
<h3 id="orge6f4552"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orga040347" class="outline-3">
|
||||
<h3 id="orga040347"><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="#orgb7d4452"><code>context</code></a> variable.
|
||||
specified in the <a href="#org0c334cc"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80563bf" class="outline-3">
|
||||
<h3 id="org80563bf"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org04a641b" class="outline-3">
|
||||
<h3 id="org04a641b"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
176
qmckl_ao.html
176
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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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>
|
||||
@ -333,60 +333,60 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org267d47b">1. Introduction</a></li>
|
||||
<li><a href="#org80386cb">2. Context</a>
|
||||
<li><a href="#org008783d">1. Introduction</a></li>
|
||||
<li><a href="#orge827957">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd81a0c">2.1. Constant data</a>
|
||||
<li><a href="#orgd6d8378">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org2d0d220">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga26d50b">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2945c98">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0fe2e85">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd56eda2">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga5f24fa">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7768e26">2.1.2. Access functions</a>
|
||||
<li><a href="#org2f33a37">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga2ec40b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3846f5d">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgdeb4158">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgeb3af2f">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c180ea">2.2. Computed data</a>
|
||||
<li><a href="#org276d686">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org8f4f850">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org56d2931">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd4ba6ec">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org76a6f34">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9704e1c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga229ad4">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge70ce0a">3. Radial part</a>
|
||||
<li><a href="#org78ef121">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4b5ee9">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org748b7e7">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9c51ab1">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orga67dee2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org0b5b566">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org851d7f1">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5692d05">4. Polynomial part</a>
|
||||
<li><a href="#org18dc4ba">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7bcd8b9">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgbb6f667">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgffeb6ab">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgc1fd353">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd47e97c">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org8df782a">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org755ba9d">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9798b10">5.2. HPC version</a></li>
|
||||
<li><a href="#orgd2fa424">5.3. Interfaces</a></li>
|
||||
<li><a href="#org98cf809">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge97937b">5.2. HPC version</a></li>
|
||||
<li><a href="#org4870cc1">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org267d47b" class="outline-2">
|
||||
<h2 id="org267d47b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org008783d" class="outline-2">
|
||||
<h2 id="org008783d"><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
|
||||
@ -439,19 +439,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80386cb" class="outline-2">
|
||||
<h2 id="org80386cb"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge827957" class="outline-2">
|
||||
<h2 id="orge827957"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfd81a0c" class="outline-3">
|
||||
<h3 id="orgfd81a0c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd6d8378" class="outline-3">
|
||||
<h3 id="orgd6d8378"><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="org5eda088" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f11a6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -625,7 +625,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org5d475cc"><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="org03c10e0"><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>,
|
||||
@ -662,7 +662,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgf847be7"><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="org67a9709"><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>);
|
||||
|
||||
@ -700,17 +700,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d0d220" class="outline-4">
|
||||
<h4 id="org2d0d220"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga26d50b" class="outline-4">
|
||||
<h4 id="orga26d50b"><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="#org80386cb">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge827957">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2945c98" class="outline-5">
|
||||
<h5 id="org2945c98"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd56eda2" class="outline-5">
|
||||
<h5 id="orgd56eda2"><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
|
||||
@ -834,8 +834,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe2e85" class="outline-5">
|
||||
<h5 id="org0fe2e85"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga5f24fa" class="outline-5">
|
||||
<h5 id="orga5f24fa"><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>
|
||||
@ -1018,17 +1018,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7768e26" class="outline-4">
|
||||
<h4 id="org7768e26"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org2f33a37" class="outline-4">
|
||||
<h4 id="org2f33a37"><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="#org80386cb">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge827957">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2ec40b" class="outline-5">
|
||||
<h5 id="orga2ec40b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgdeb4158" class="outline-5">
|
||||
<h5 id="orgdeb4158"><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>
|
||||
@ -1150,8 +1150,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3846f5d" class="outline-5">
|
||||
<h5 id="org3846f5d"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgeb3af2f" class="outline-5">
|
||||
<h5 id="orgeb3af2f"><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>
|
||||
@ -1335,8 +1335,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c180ea" class="outline-3">
|
||||
<h3 id="org1c180ea"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org276d686" class="outline-3">
|
||||
<h3 id="org276d686"><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:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f4f850" class="outline-4">
|
||||
<h4 id="org8f4f850"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org76a6f34" class="outline-4">
|
||||
<h4 id="org76a6f34"><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
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56d2931" class="outline-4">
|
||||
<h4 id="org56d2931"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org9704e1c" class="outline-4">
|
||||
<h4 id="org9704e1c"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1445,8 +1445,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4ba6ec" class="outline-4">
|
||||
<h4 id="orgd4ba6ec"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orga229ad4" class="outline-4">
|
||||
<h4 id="orga229ad4"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1459,7 +1459,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org748b7e7">3.2</a>.
|
||||
See section <a href="#org0b5b566">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1472,7 +1472,7 @@ See section <a href="#org748b7e7">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org9c51ab1">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org851d7f1">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1486,7 +1486,7 @@ evaluated at the current coordinates. See section <a href="#org9c51ab1">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="#orgd47e97c">5</a>.
|
||||
See section <a href="#org8df782a">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1505,12 +1505,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge70ce0a" class="outline-2">
|
||||
<h2 id="orge70ce0a"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org78ef121" class="outline-2">
|
||||
<h2 id="org78ef121"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc4b5ee9" class="outline-3">
|
||||
<h3 id="orgc4b5ee9"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orga67dee2" class="outline-3">
|
||||
<h3 id="orga67dee2"><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
|
||||
@ -1681,10 +1681,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org748b7e7" class="outline-3">
|
||||
<h3 id="org748b7e7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org0b5b566" class="outline-3">
|
||||
<h3 id="org0b5b566"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org6b0580e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc942f28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1843,10 +1843,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c51ab1" class="outline-3">
|
||||
<h3 id="org9c51ab1"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org851d7f1" class="outline-3">
|
||||
<h3 id="org851d7f1"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org28c75b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4600ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2098,8 +2098,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5692d05" class="outline-2">
|
||||
<h2 id="org5692d05"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org18dc4ba" class="outline-2">
|
||||
<h2 id="org18dc4ba"><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
|
||||
@ -2119,8 +2119,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bcd8b9" class="outline-3">
|
||||
<h3 id="org7bcd8b9"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgffeb6ab" class="outline-3">
|
||||
<h3 id="orgffeb6ab"><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>
|
||||
@ -2132,7 +2132,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org30b9018" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecf1397" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2270,8 +2270,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb6f667" class="outline-3">
|
||||
<h3 id="orgbb6f667"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgc1fd353" class="outline-3">
|
||||
<h3 id="orgc1fd353"><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 \(\mathbf{R}_i\)
|
||||
@ -2316,7 +2316,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org2b9fddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65546f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3080,15 +3080,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd47e97c" class="outline-2">
|
||||
<h2 id="orgd47e97c"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org8df782a" class="outline-2">
|
||||
<h2 id="org8df782a"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org755ba9d" class="outline-3">
|
||||
<h3 id="org755ba9d"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org98cf809" class="outline-3">
|
||||
<h3 id="org98cf809"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org31b24bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e0830f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3353,10 +3353,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9798b10" class="outline-3">
|
||||
<h3 id="org9798b10"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-orge97937b" class="outline-3">
|
||||
<h3 id="orge97937b"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="org97b80be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org031de8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3515,8 +3515,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd2fa424" class="outline-3">
|
||||
<h3 id="orgd2fa424"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org4870cc1" class="outline-3">
|
||||
<h3 id="org4870cc1"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -3566,7 +3566,7 @@ 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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>
|
||||
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb00ed6b">-</a></li>
|
||||
<li><a href="#orge440c2a">1. Data types</a>
|
||||
<li><a href="#org3fb0007">-</a></li>
|
||||
<li><a href="#org50360de">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org8a152e0">1.1. Vector</a></li>
|
||||
<li><a href="#org4b443b5">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd3ab939">1.3. Tensor</a></li>
|
||||
<li><a href="#org8bbb409">1.4. Reshaping</a>
|
||||
<li><a href="#orgec3d5b2">1.1. Vector</a></li>
|
||||
<li><a href="#org721b149">1.2. Matrix</a></li>
|
||||
<li><a href="#org1393520">1.3. Tensor</a></li>
|
||||
<li><a href="#org576d720">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org727227d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgba8bfee">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge21981b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5f81802">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3446c56">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org28e295f">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org0cda1ac">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1605b6b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc82180e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org67c6857">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org4a65232">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org67bde1d">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf50eca9">1.5. Access macros</a></li>
|
||||
<li><a href="#orgee35d70">1.6. Set all elements</a>
|
||||
<li><a href="#org953e00b">1.5. Access macros</a></li>
|
||||
<li><a href="#orgfa7a373">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orga8e5ad9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org77a651b">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge03798e">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgc7df14f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org530858b">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb14a08b">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2cb5071">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgaad2099">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5619710">2. Matrix operations</a>
|
||||
<li><a href="#orga5b79cd">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org86cf83c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org3ffdcc6">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5c90d79">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc0d1b80">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org14a1d0d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org86d7963">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1e4e9d9">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6dd73af">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb00ed6b" class="outline-2">
|
||||
<h2 id="orgb00ed6b">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb00ed6b">
|
||||
<div id="outline-container-org3fb0007" class="outline-2">
|
||||
<h2 id="org3fb0007">-</h2>
|
||||
<div class="outline-text-2" id="text-org3fb0007">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge440c2a" class="outline-2">
|
||||
<h2 id="orge440c2a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org50360de" class="outline-2">
|
||||
<h2 id="org50360de"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8a152e0" class="outline-3">
|
||||
<h3 id="org8a152e0"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgec3d5b2" class="outline-3">
|
||||
<h3 id="orgec3d5b2"><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">
|
||||
|
||||
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b443b5" class="outline-3">
|
||||
<h3 id="org4b443b5"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org721b149" class="outline-3">
|
||||
<h3 id="org721b149"><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">
|
||||
|
||||
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3ab939" class="outline-3">
|
||||
<h3 id="orgd3ab939"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org1393520" class="outline-3">
|
||||
<h3 id="org1393520"><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">
|
||||
|
||||
@ -576,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bbb409" class="outline-3">
|
||||
<h3 id="org8bbb409"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org576d720" class="outline-3">
|
||||
<h3 id="org576d720"><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-org727227d" class="outline-4">
|
||||
<h4 id="org727227d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org0cda1ac" class="outline-4">
|
||||
<h4 id="org0cda1ac"><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>
|
||||
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba8bfee" class="outline-4">
|
||||
<h4 id="orgba8bfee"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org1605b6b" class="outline-4">
|
||||
<h4 id="org1605b6b"><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>
|
||||
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge21981b" class="outline-4">
|
||||
<h4 id="orge21981b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgc82180e" class="outline-4">
|
||||
<h4 id="orgc82180e"><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>
|
||||
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f81802" class="outline-4">
|
||||
<h4 id="org5f81802"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org67c6857" class="outline-4">
|
||||
<h4 id="org67c6857"><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>
|
||||
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3446c56" class="outline-4">
|
||||
<h4 id="org3446c56"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org4a65232" class="outline-4">
|
||||
<h4 id="org4a65232"><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>
|
||||
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28e295f" class="outline-4">
|
||||
<h4 id="org28e295f"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org67bde1d" class="outline-4">
|
||||
<h4 id="org67bde1d"><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>
|
||||
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf50eca9" class="outline-3">
|
||||
<h3 id="orgf50eca9"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org953e00b" class="outline-3">
|
||||
<h3 id="org953e00b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -708,12 +708,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee35d70" class="outline-3">
|
||||
<h3 id="orgee35d70"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgfa7a373" class="outline-3">
|
||||
<h3 id="orgfa7a373"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orga8e5ad9" class="outline-4">
|
||||
<h4 id="orga8e5ad9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgc7df14f" class="outline-4">
|
||||
<h4 id="orgc7df14f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -723,8 +723,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77a651b" class="outline-4">
|
||||
<h4 id="org77a651b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org530858b" class="outline-4">
|
||||
<h4 id="org530858b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -734,8 +734,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge03798e" class="outline-4">
|
||||
<h4 id="orge03798e"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgb14a08b" class="outline-4">
|
||||
<h4 id="orgb14a08b"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -746,8 +746,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cb5071" class="outline-3">
|
||||
<h3 id="org2cb5071"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgaad2099" class="outline-3">
|
||||
<h3 id="orgaad2099"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5619710" class="outline-2">
|
||||
<h2 id="org5619710"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga5b79cd" class="outline-2">
|
||||
<h2 id="orga5b79cd"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org86cf83c" class="outline-3">
|
||||
<h3 id="org86cf83c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org14a1d0d" class="outline-3">
|
||||
<h3 id="org14a1d0d"><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 with a BLAS interface:
|
||||
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org8a1cc24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge21c891" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ffdcc6" class="outline-3">
|
||||
<h3 id="org3ffdcc6"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org86d7963" class="outline-3">
|
||||
<h3 id="org86d7963"><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 using the <code>qmckl_matrix</code> data type:
|
||||
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org8f862af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga120c94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c90d79" class="outline-3">
|
||||
<h3 id="org5c90d79"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org1e4e9d9" class="outline-3">
|
||||
<h3 id="org1e4e9d9"><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
|
||||
@ -1132,7 +1132,7 @@ 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="org5c5b950" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94301a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d1b80" class="outline-3">
|
||||
<h3 id="orgc0d1b80"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org6dd73af" class="outline-3">
|
||||
<h3 id="org6dd73af"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#orgc0aa165">1. Context handling</a>
|
||||
<li><a href="#orgf8ee96e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org07268e2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgecd0089">1.2. Creation</a></li>
|
||||
<li><a href="#orgbe020cf">1.3. Locking</a></li>
|
||||
<li><a href="#orga7159b6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0cf9a26">1.5. Destroy</a></li>
|
||||
<li><a href="#org36ae8d0">1.1. Data structure</a></li>
|
||||
<li><a href="#org538e718">1.2. Creation</a></li>
|
||||
<li><a href="#org6aa8455">1.3. Locking</a></li>
|
||||
<li><a href="#orgcf7048a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org65677a4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0aa165" class="outline-2">
|
||||
<h2 id="orgc0aa165"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgf8ee96e" class="outline-2">
|
||||
<h2 id="orgf8ee96e"><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="org900165d"><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="orga76eeb5"><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-org07268e2" class="outline-3">
|
||||
<h3 id="org07268e2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org36ae8d0" class="outline-3">
|
||||
<h3 id="org36ae8d0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgecd0089"><code>qmckl_context_create</code></a> <a href="#org0cf9a26"><code>qmckl_context_destroy</code></a> and <a href="#orga7159b6"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org538e718"><code>qmckl_context_create</code></a> <a href="#org65677a4"><code>qmckl_context_destroy</code></a> and <a href="#orgcf7048a"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecd0089" class="outline-3">
|
||||
<h3 id="orgecd0089"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org538e718" class="outline-3">
|
||||
<h3 id="org538e718"><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.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbe020cf" class="outline-3">
|
||||
<h3 id="orgbe020cf"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6aa8455" class="outline-3">
|
||||
<h3 id="org6aa8455"><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
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga7159b6" class="outline-3">
|
||||
<h3 id="orga7159b6"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgcf7048a" class="outline-3">
|
||||
<h3 id="orgcf7048a"><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
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0cf9a26" class="outline-3">
|
||||
<h3 id="org0cf9a26"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org65677a4" class="outline-3">
|
||||
<h3 id="org65677a4"><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.
|
||||
@ -469,7 +469,7 @@ 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org81c4547">1. Context</a>
|
||||
<li><a href="#orgea143c3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org38ff12b">1.1. Data structure</a></li>
|
||||
<li><a href="#org08c9720">1.2. Access functions</a></li>
|
||||
<li><a href="#org6da6872">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2a24802">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge0f5ac4">1.5. Test</a></li>
|
||||
<li><a href="#org2357884">1.1. Data structure</a></li>
|
||||
<li><a href="#org23b991c">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdca117b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org88a1e03">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org30a9c05">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffc9508">2. Computation</a>
|
||||
<li><a href="#org7475a87">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgafdd217">2.1. Determinant matrix</a>
|
||||
<li><a href="#org952aa83">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf6c22a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf197cc1">2.1.2. Provide</a></li>
|
||||
<li><a href="#org14b1188">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2c2296e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8e24bad">2.1.5. Test</a></li>
|
||||
<li><a href="#orgbda5aa5">2.1.1. Get</a></li>
|
||||
<li><a href="#org8a2d059">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgafe1f77">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd097cb9">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd9df24d">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce46a3a">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgce594c2">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org46ab62e">2.2.1. Get</a></li>
|
||||
<li><a href="#org2672b0f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgba3fdc8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge95266b">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org84f9460">2.2.1. Get</a></li>
|
||||
<li><a href="#org6259b63">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd07f71e">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org0fd68fd">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-org81c4547" class="outline-2">
|
||||
<h2 id="org81c4547"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgea143c3" class="outline-2">
|
||||
<h2 id="orgea143c3"><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-org38ff12b" class="outline-3">
|
||||
<h3 id="org38ff12b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2357884" class="outline-3">
|
||||
<h3 id="org2357884"><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-org08c9720" class="outline-3">
|
||||
<h3 id="org08c9720"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org23b991c" class="outline-3">
|
||||
<h3 id="org23b991c"><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-org6da6872" class="outline-3">
|
||||
<h3 id="org6da6872"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdca117b" class="outline-3">
|
||||
<h3 id="orgdca117b"><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-org2a24802" class="outline-3">
|
||||
<h3 id="org2a24802"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org88a1e03" class="outline-3">
|
||||
<h3 id="org88a1e03"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge0f5ac4" class="outline-3">
|
||||
<h3 id="orge0f5ac4"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org30a9c05" class="outline-3">
|
||||
<h3 id="org30a9c05"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgffc9508" class="outline-2">
|
||||
<h2 id="orgffc9508"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7475a87" class="outline-2">
|
||||
<h2 id="org7475a87"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgafdd217" class="outline-3">
|
||||
<h3 id="orgafdd217"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org952aa83" class="outline-3">
|
||||
<h3 id="org952aa83"><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-orgaf6c22a" class="outline-4">
|
||||
<h4 id="orgaf6c22a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbda5aa5" class="outline-4">
|
||||
<h4 id="orgbda5aa5"><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-orgf197cc1" class="outline-4">
|
||||
<h4 id="orgf197cc1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8a2d059" class="outline-4">
|
||||
<h4 id="org8a2d059"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14b1188" class="outline-4">
|
||||
<h4 id="org14b1188"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgafe1f77" class="outline-4">
|
||||
<h4 id="orgafe1f77"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org21d8b98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb804968" 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-org2c2296e" class="outline-4">
|
||||
<h4 id="org2c2296e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgd097cb9" class="outline-4">
|
||||
<h4 id="orgd097cb9"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org5183f59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91f099f" 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-org8e24bad" class="outline-4">
|
||||
<h4 id="org8e24bad"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd9df24d" class="outline-4">
|
||||
<h4 id="orgd9df24d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce46a3a" class="outline-3">
|
||||
<h3 id="orgce46a3a"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgce594c2" class="outline-3">
|
||||
<h3 id="orgce594c2"><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-org46ab62e" class="outline-4">
|
||||
<h4 id="org46ab62e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org84f9460" class="outline-4">
|
||||
<h4 id="org84f9460"><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-org2672b0f" class="outline-4">
|
||||
<h4 id="org2672b0f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6259b63" class="outline-4">
|
||||
<h4 id="org6259b63"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba3fdc8" class="outline-4">
|
||||
<h4 id="orgba3fdc8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd07f71e" class="outline-4">
|
||||
<h4 id="orgd07f71e"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9721d72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61d74a6" 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-orge95266b" class="outline-4">
|
||||
<h4 id="orge95266b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org0fd68fd" class="outline-4">
|
||||
<h4 id="org0fd68fd"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org712c8bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9d91be" 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org1aaf589">1. Squared distance</a>
|
||||
<li><a href="#orgc9eca3a">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org588906f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org177caee">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2d0513d">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgee1380b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7dc3cba">2. Distance</a>
|
||||
<li><a href="#org737617a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgca90963">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org733be11">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1f352a1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb02a2ca">2.1.2. C header</a></li>
|
||||
<li><a href="#org029fc5a">2.1.3. Source</a></li>
|
||||
<li><a href="#orga408a88">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8d53498">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd3c855b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbe4d48f">2.1.3. Source</a></li>
|
||||
<li><a href="#orge809e0c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29e1f49">3. Rescaled Distance</a>
|
||||
<li><a href="#org69399f1">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgccb502c">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org8aaa9ed">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga8ae65f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgca1fa52">3.1.2. C header</a></li>
|
||||
<li><a href="#orge84b1d0">3.1.3. Source</a></li>
|
||||
<li><a href="#org4f92216">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgd6dcffc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga065e65">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdf1f2d4">3.1.3. Source</a></li>
|
||||
<li><a href="#org098beeb">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ef5fba">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org0efa967">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc323d80">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgc9cb636">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aaf589" class="outline-2">
|
||||
<h2 id="org1aaf589"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgc9eca3a" class="outline-2">
|
||||
<h2 id="orgc9eca3a"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org588906f" class="outline-3">
|
||||
<h3 id="org588906f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org177caee" class="outline-3">
|
||||
<h3 id="org177caee"><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="org57a70a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd000b55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d0513d" class="outline-4">
|
||||
<h4 id="org2d0513d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgee1380b" class="outline-4">
|
||||
<h4 id="orgee1380b"><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-org7dc3cba" class="outline-2">
|
||||
<h2 id="org7dc3cba"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org737617a" class="outline-2">
|
||||
<h2 id="org737617a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgca90963" class="outline-3">
|
||||
<h3 id="orgca90963"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org733be11" class="outline-3">
|
||||
<h3 id="org733be11"><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="org9973bbc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org439b086" 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-org1f352a1" class="outline-4">
|
||||
<h4 id="org1f352a1"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8d53498" class="outline-4">
|
||||
<h4 id="org8d53498"><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-orgb02a2ca" class="outline-4">
|
||||
<h4 id="orgb02a2ca"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd3c855b" class="outline-4">
|
||||
<h4 id="orgd3c855b"><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-org029fc5a" class="outline-4">
|
||||
<h4 id="org029fc5a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbe4d48f" class="outline-4">
|
||||
<h4 id="orgbe4d48f"><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-orga408a88" class="outline-4">
|
||||
<h4 id="orga408a88"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge809e0c" class="outline-4">
|
||||
<h4 id="orge809e0c"><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-org29e1f49" class="outline-2">
|
||||
<h2 id="org29e1f49"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org69399f1" class="outline-2">
|
||||
<h2 id="org69399f1"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgccb502c" class="outline-3">
|
||||
<h3 id="orgccb502c"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org8aaa9ed" class="outline-3">
|
||||
<h3 id="org8aaa9ed"><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="orged1cd54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1574ea0" 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-orga8ae65f" class="outline-4">
|
||||
<h4 id="orga8ae65f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd6dcffc" class="outline-4">
|
||||
<h4 id="orgd6dcffc"><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-orgca1fa52" class="outline-4">
|
||||
<h4 id="orgca1fa52"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga065e65" class="outline-4">
|
||||
<h4 id="orga065e65"><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-orge84b1d0" class="outline-4">
|
||||
<h4 id="orge84b1d0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdf1f2d4" class="outline-4">
|
||||
<h4 id="orgdf1f2d4"><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-org4f92216" class="outline-4">
|
||||
<h4 id="org4f92216"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org098beeb" class="outline-4">
|
||||
<h4 id="org098beeb"><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-org8ef5fba" class="outline-2">
|
||||
<h2 id="org8ef5fba"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org0efa967" class="outline-2">
|
||||
<h2 id="org0efa967"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc323d80" class="outline-3">
|
||||
<h3 id="orgc323d80"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgc9cb636" class="outline-3">
|
||||
<h3 id="orgc9cb636"><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="orgc26f0cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga99e25d" 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org552c0fa">1. Context</a>
|
||||
<li><a href="#org2a68a5e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8b48f40">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcaa6d68">1.2. Access functions</a>
|
||||
<li><a href="#org95234d6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbd9cd44">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1fdb01e">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orga91ba3f">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgef48183">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org685a831">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org53bb95d">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc8c716e">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org3aa2f84">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org7758336">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb4ee81">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org696a87d">1.4. Test</a></li>
|
||||
<li><a href="#org57e8025">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfbd9556">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63d4559">2. Computation</a>
|
||||
<li><a href="#orgfe2c74a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org46ed245">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org928de33">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc757069">2.1.1. Get</a></li>
|
||||
<li><a href="#orgebcded9">2.1.2. Compute</a></li>
|
||||
<li><a href="#org61c5069">2.1.3. Test</a></li>
|
||||
<li><a href="#org7a03657">2.1.1. Get</a></li>
|
||||
<li><a href="#orgda24544">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0dc18eb">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fe72cb">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgdac0ce1">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2a225ba">2.2.1. Get</a></li>
|
||||
<li><a href="#org56890f4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc0a43e5">2.2.3. Test</a></li>
|
||||
<li><a href="#org3cf99be">2.2.1. Get</a></li>
|
||||
<li><a href="#orga9d706a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdf34f34">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab450aa">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org62dea0d">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org7f0d221">2.3.1. Get</a></li>
|
||||
<li><a href="#org4bc4d80">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1bee494">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc650927">2.3.1. Get</a></li>
|
||||
<li><a href="#org538273f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org45949d8">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd084a7">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgbe5eb34">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org81cfc9a">2.4.1. Get</a></li>
|
||||
<li><a href="#org370642a">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgcac1478">2.4.3. Test</a></li>
|
||||
<li><a href="#org9d9ec9a">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb4cb5fa">2.4.2. Compute</a></li>
|
||||
<li><a href="#org026e339">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa941f1">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org968ad90">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org81e657e">2.5.1. Get</a></li>
|
||||
<li><a href="#orgbf9de31">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgd7c9d81">2.5.3. Test</a></li>
|
||||
<li><a href="#org41c6c8f">2.5.1. Get</a></li>
|
||||
<li><a href="#org292e9c2">2.5.2. Compute</a></li>
|
||||
<li><a href="#org44f30b5">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org993e057">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgb52bf1a">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org059dbb8">2.6.1. Get</a></li>
|
||||
<li><a href="#org9f15804">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgb9da7ca">2.6.3. Test</a></li>
|
||||
<li><a href="#org9be64f4">2.6.1. Get</a></li>
|
||||
<li><a href="#org87b4e9b">2.6.2. Compute</a></li>
|
||||
<li><a href="#orga7c1b31">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33b0593">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org3f57474">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org7237327">2.7.1. Get</a></li>
|
||||
<li><a href="#org6fbd2b1">2.7.2. Compute</a></li>
|
||||
<li><a href="#org8868839">2.7.3. Test</a></li>
|
||||
<li><a href="#org184cd75">2.7.1. Get</a></li>
|
||||
<li><a href="#org648fb3c">2.7.2. Compute</a></li>
|
||||
<li><a href="#org5b2aa28">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64d288b">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org8626245">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1cd2bc5">2.8.1. Get</a></li>
|
||||
<li><a href="#org1ee5aa5">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6153c5f">2.8.3. Test</a></li>
|
||||
<li><a href="#org91456fd">2.8.1. Get</a></li>
|
||||
<li><a href="#org701055b">2.8.2. Compute</a></li>
|
||||
<li><a href="#org0b4713c">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org006caaa">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org22d3992">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org552c0fa" class="outline-2">
|
||||
<h2 id="org552c0fa"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2a68a5e" class="outline-2">
|
||||
<h2 id="org2a68a5e"><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-org8b48f40" class="outline-3">
|
||||
<h3 id="org8b48f40"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org95234d6" class="outline-3">
|
||||
<h3 id="org95234d6"><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-orgcaa6d68" class="outline-3">
|
||||
<h3 id="orgcaa6d68"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbd9cd44" class="outline-3">
|
||||
<h3 id="orgbd9cd44"><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-org1fdb01e" class="outline-4">
|
||||
<h4 id="org1fdb01e"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org53bb95d" class="outline-4">
|
||||
<h4 id="org53bb95d"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga91ba3f" class="outline-4">
|
||||
<h4 id="orga91ba3f"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc8c716e" class="outline-4">
|
||||
<h4 id="orgc8c716e"><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-orgef48183" class="outline-4">
|
||||
<h4 id="orgef48183"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org3aa2f84" class="outline-4">
|
||||
<h4 id="org3aa2f84"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org685a831" class="outline-4">
|
||||
<h4 id="org685a831"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org7758336" class="outline-4">
|
||||
<h4 id="org7758336"><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-orgcb4ee81" class="outline-3">
|
||||
<h3 id="orgcb4ee81"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org57e8025" class="outline-3">
|
||||
<h3 id="org57e8025"><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-org696a87d" class="outline-3">
|
||||
<h3 id="org696a87d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgfbd9556" class="outline-3">
|
||||
<h3 id="orgfbd9556"><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-org63d4559" class="outline-2">
|
||||
<h2 id="org63d4559"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfe2c74a" class="outline-2">
|
||||
<h2 id="orgfe2c74a"><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-org46ed245" class="outline-3">
|
||||
<h3 id="org46ed245"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org928de33" class="outline-3">
|
||||
<h3 id="org928de33"><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-orgc757069" class="outline-4">
|
||||
<h4 id="orgc757069"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7a03657" class="outline-4">
|
||||
<h4 id="org7a03657"><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-orgebcded9" class="outline-4">
|
||||
<h4 id="orgebcded9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgda24544" class="outline-4">
|
||||
<h4 id="orgda24544"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc11ebbc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9bd916" 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-org61c5069" class="outline-4">
|
||||
<h4 id="org61c5069"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0dc18eb" class="outline-4">
|
||||
<h4 id="org0dc18eb"><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-org8fe72cb" class="outline-3">
|
||||
<h3 id="org8fe72cb"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgdac0ce1" class="outline-3">
|
||||
<h3 id="orgdac0ce1"><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-org2a225ba" class="outline-4">
|
||||
<h4 id="org2a225ba"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3cf99be" class="outline-4">
|
||||
<h4 id="org3cf99be"><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-org56890f4" class="outline-4">
|
||||
<h4 id="org56890f4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orga9d706a" class="outline-4">
|
||||
<h4 id="orga9d706a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6ed75cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab4fab1" 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-orgc0a43e5" class="outline-4">
|
||||
<h4 id="orgc0a43e5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdf34f34" class="outline-4">
|
||||
<h4 id="orgdf34f34"><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-orgab450aa" class="outline-3">
|
||||
<h3 id="orgab450aa"><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-org62dea0d" class="outline-3">
|
||||
<h3 id="org62dea0d"><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-org7f0d221" class="outline-4">
|
||||
<h4 id="org7f0d221"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc650927" class="outline-4">
|
||||
<h4 id="orgc650927"><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-org4bc4d80" class="outline-4">
|
||||
<h4 id="org4bc4d80"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org538273f" class="outline-4">
|
||||
<h4 id="org538273f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga3832a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1c4e64" 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-org1bee494" class="outline-4">
|
||||
<h4 id="org1bee494"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org45949d8" class="outline-4">
|
||||
<h4 id="org45949d8"><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-orgdd084a7" class="outline-3">
|
||||
<h3 id="orgdd084a7"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgbe5eb34" class="outline-3">
|
||||
<h3 id="orgbe5eb34"><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-org81cfc9a" class="outline-4">
|
||||
<h4 id="org81cfc9a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9d9ec9a" class="outline-4">
|
||||
<h4 id="org9d9ec9a"><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-org370642a" class="outline-4">
|
||||
<h4 id="org370642a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb4cb5fa" class="outline-4">
|
||||
<h4 id="orgb4cb5fa"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgce6467f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcac3907" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcac1478" class="outline-4">
|
||||
<h4 id="orgcac1478"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org026e339" class="outline-4">
|
||||
<h4 id="org026e339"><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-orgaa941f1" class="outline-3">
|
||||
<h3 id="orgaa941f1"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org968ad90" class="outline-3">
|
||||
<h3 id="org968ad90"><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-org81e657e" class="outline-4">
|
||||
<h4 id="org81e657e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org41c6c8f" class="outline-4">
|
||||
<h4 id="org41c6c8f"><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-orgbf9de31" class="outline-4">
|
||||
<h4 id="orgbf9de31"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org292e9c2" class="outline-4">
|
||||
<h4 id="org292e9c2"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orga8d4d92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07fdda6" 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-orgd7c9d81" class="outline-4">
|
||||
<h4 id="orgd7c9d81"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org44f30b5" class="outline-4">
|
||||
<h4 id="org44f30b5"><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-org993e057" class="outline-3">
|
||||
<h3 id="org993e057"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgb52bf1a" class="outline-3">
|
||||
<h3 id="orgb52bf1a"><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-org059dbb8" class="outline-4">
|
||||
<h4 id="org059dbb8"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org9be64f4" class="outline-4">
|
||||
<h4 id="org9be64f4"><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-org9f15804" class="outline-4">
|
||||
<h4 id="org9f15804"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org87b4e9b" class="outline-4">
|
||||
<h4 id="org87b4e9b"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgaf5c72b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7965fb" 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-orgb9da7ca" class="outline-4">
|
||||
<h4 id="orgb9da7ca"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orga7c1b31" class="outline-4">
|
||||
<h4 id="orga7c1b31"><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-org33b0593" class="outline-3">
|
||||
<h3 id="org33b0593"><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-org3f57474" class="outline-3">
|
||||
<h3 id="org3f57474"><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-org7237327" class="outline-4">
|
||||
<h4 id="org7237327"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org184cd75" class="outline-4">
|
||||
<h4 id="org184cd75"><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-org6fbd2b1" class="outline-4">
|
||||
<h4 id="org6fbd2b1"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org648fb3c" class="outline-4">
|
||||
<h4 id="org648fb3c"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org37e74d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32e5768" 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-org8868839" class="outline-4">
|
||||
<h4 id="org8868839"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org5b2aa28" class="outline-4">
|
||||
<h4 id="org5b2aa28"><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-org64d288b" class="outline-3">
|
||||
<h3 id="org64d288b"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org8626245" class="outline-3">
|
||||
<h3 id="org8626245"><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-org1cd2bc5" class="outline-4">
|
||||
<h4 id="org1cd2bc5"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org91456fd" class="outline-4">
|
||||
<h4 id="org91456fd"><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-org1ee5aa5" class="outline-4">
|
||||
<h4 id="org1ee5aa5"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org701055b" class="outline-4">
|
||||
<h4 id="org701055b"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org29cd7ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org056d91b" 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-org6153c5f" class="outline-4">
|
||||
<h4 id="org6153c5f"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org0b4713c" class="outline-4">
|
||||
<h4 id="org0b4713c"><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-org006caaa" class="outline-3">
|
||||
<h3 id="org006caaa"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org22d3992" class="outline-3">
|
||||
<h3 id="org22d3992"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org78bfafd">-</a></li>
|
||||
<li><a href="#org7d501f8">1. Decoding errors</a></li>
|
||||
<li><a href="#orgce04218">2. Data structure in context</a></li>
|
||||
<li><a href="#org54c8d29">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgabcd1d3">4. Get the error</a></li>
|
||||
<li><a href="#org39671a6">5. Failing</a></li>
|
||||
<li><a href="#org8b6eeb2">-</a></li>
|
||||
<li><a href="#orga52d4f4">1. Decoding errors</a></li>
|
||||
<li><a href="#org028116c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcb12ddb">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge808a72">4. Get the error</a></li>
|
||||
<li><a href="#orgae7282b">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78bfafd" class="outline-2">
|
||||
<h2 id="org78bfafd">-</h2>
|
||||
<div class="outline-text-2" id="text-org78bfafd">
|
||||
<div id="outline-container-org8b6eeb2" class="outline-2">
|
||||
<h2 id="org8b6eeb2">-</h2>
|
||||
<div class="outline-text-2" id="text-org8b6eeb2">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb9e2235"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="orge7b5564"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orge20d85a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68e48d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d501f8" class="outline-2">
|
||||
<h2 id="org7d501f8"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orga52d4f4" class="outline-2">
|
||||
<h2 id="orga52d4f4"><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
|
||||
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgce04218" class="outline-2">
|
||||
<h2 id="orgce04218"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org028116c" class="outline-2">
|
||||
<h2 id="org028116c"><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 internally with a maximum fixed size to avoid
|
||||
@ -596,8 +596,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c8d29" class="outline-2">
|
||||
<h2 id="org54c8d29"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgcb12ddb" class="outline-2">
|
||||
<h2 id="orgcb12ddb"><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>.
|
||||
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgabcd1d3" class="outline-2">
|
||||
<h2 id="orgabcd1d3"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orge808a72" class="outline-2">
|
||||
<h2 id="orge808a72"><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
|
||||
@ -636,8 +636,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org39671a6" class="outline-2">
|
||||
<h2 id="org39671a6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgae7282b" class="outline-2">
|
||||
<h2 id="orgae7282b"><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
|
||||
@ -676,7 +676,7 @@ 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org540d5d9">1. Introduction</a></li>
|
||||
<li><a href="#orgf2f69ed">2. Context</a>
|
||||
<li><a href="#org36da814">1. Introduction</a></li>
|
||||
<li><a href="#org2aec7f5">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2db9c0">2.1. Data structure</a></li>
|
||||
<li><a href="#org8ba77bb">2.2. Access functions</a></li>
|
||||
<li><a href="#org9cec507">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orga5f6ae6">2.4. Test</a></li>
|
||||
<li><a href="#orgbb03763">2.1. Data structure</a></li>
|
||||
<li><a href="#orge238879">2.2. Access functions</a></li>
|
||||
<li><a href="#org6ba910d">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org49eee8e">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org153c1d2">3. Computation</a>
|
||||
<li><a href="#org52d65cb">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orged31367">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org84527e2">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9016302">3.1.1. Get</a></li>
|
||||
<li><a href="#org4161ad3">3.1.2. Compute</a></li>
|
||||
<li><a href="#org506d463">3.1.3. Test</a></li>
|
||||
<li><a href="#org2a4be9c">3.1.1. Get</a></li>
|
||||
<li><a href="#org0d33d81">3.1.2. Compute</a></li>
|
||||
<li><a href="#org970a5a0">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge108add">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org17824c8">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3a3641f">3.2.1. Get</a></li>
|
||||
<li><a href="#org72df39e">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgcbbef37">3.2.3. Test</a></li>
|
||||
<li><a href="#org3756f3f">3.2.1. Get</a></li>
|
||||
<li><a href="#org5301ff9">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgf247a64">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga883cfc">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org69bf758">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org034636e">3.3.1. Get</a></li>
|
||||
<li><a href="#orgb2d38e8">3.3.2. Compute</a></li>
|
||||
<li><a href="#org4d7df2b">3.3.3. Test</a></li>
|
||||
<li><a href="#org9b420bf">3.3.1. Get</a></li>
|
||||
<li><a href="#org279bbbe">3.3.2. Compute</a></li>
|
||||
<li><a href="#org04041d9">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a5f24b">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgbe07f55">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge3c8424">3.4.1. Get</a></li>
|
||||
<li><a href="#orgfe09bdc">3.4.2. Compute</a></li>
|
||||
<li><a href="#org5210efa">3.4.3. Test</a></li>
|
||||
<li><a href="#org2365a4b">3.4.1. Get</a></li>
|
||||
<li><a href="#orgd935fe7">3.4.2. Compute</a></li>
|
||||
<li><a href="#org00c2b7d">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35ec858">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org0181c20">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4007623">3.5.1. Get</a></li>
|
||||
<li><a href="#org8d44b61">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgf76bfe0">3.5.3. Test</a></li>
|
||||
<li><a href="#org3dd256a">3.5.1. Get</a></li>
|
||||
<li><a href="#org440ffe5">3.5.2. Compute</a></li>
|
||||
<li><a href="#org6b752bf">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5bf04c0">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org004ab37">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7d98d0">3.6.1. Get</a></li>
|
||||
<li><a href="#orge295433">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgd27baf4">3.6.3. Test</a></li>
|
||||
<li><a href="#orgface0f3">3.6.1. Get</a></li>
|
||||
<li><a href="#org130a4dc">3.6.2. Compute</a></li>
|
||||
<li><a href="#org58c79bb">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge1a3023">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgd5153a7">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org8af80f0">3.7.1. Get</a></li>
|
||||
<li><a href="#org9bcbb7d">3.7.2. Compute</a></li>
|
||||
<li><a href="#org714ce9b">3.7.3. Test</a></li>
|
||||
<li><a href="#org31326f5">3.7.1. Get</a></li>
|
||||
<li><a href="#orgdee9071">3.7.2. Compute</a></li>
|
||||
<li><a href="#org25d14e8">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae027fa">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgb175e56">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5081c2">3.8.1. Get</a></li>
|
||||
<li><a href="#org40b6b2f">3.8.2. Compute</a></li>
|
||||
<li><a href="#org695f191">3.8.3. Test</a></li>
|
||||
<li><a href="#orgc2bcc68">3.8.1. Get</a></li>
|
||||
<li><a href="#orgfb8221a">3.8.2. Compute</a></li>
|
||||
<li><a href="#org59155e6">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f0c15a">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org53b7371">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org7b120fc">3.9.1. Get</a></li>
|
||||
<li><a href="#org946ae08">3.9.2. Compute</a></li>
|
||||
<li><a href="#org04bcf5f">3.9.3. Test</a></li>
|
||||
<li><a href="#orgb86a302">3.9.1. Get</a></li>
|
||||
<li><a href="#org396d85e">3.9.2. Compute</a></li>
|
||||
<li><a href="#org9648a73">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2805ee">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgadd73d5">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org909fed7">3.10.1. Get</a></li>
|
||||
<li><a href="#org7387991">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgba5dfef">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org62fb7fb">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgf170606">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7a1b9a3">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orga19d2e8">3.10.7. Test</a></li>
|
||||
<li><a href="#orgf0fd620">3.10.1. Get</a></li>
|
||||
<li><a href="#orgd730e62">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org2de80ea">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orga3c2f80">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org2143318">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org5009b8a">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org166a879">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61bb321">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org7aed0ca">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7d029bb">3.11.1. Get</a></li>
|
||||
<li><a href="#orgc0c8d90">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org9592aa3">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8e19a89">3.11.4. Test</a></li>
|
||||
<li><a href="#org6aa8766">3.11.1. Get</a></li>
|
||||
<li><a href="#org99a9c1a">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgb722ffe">3.11.3. Compute</a></li>
|
||||
<li><a href="#org817024a">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7380a9">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgee613f7">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgd420788">3.12.1. Get</a></li>
|
||||
<li><a href="#org94efe34">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org96e55ba">3.12.3. Compute</a></li>
|
||||
<li><a href="#org7dd48a3">3.12.4. Test</a></li>
|
||||
<li><a href="#orge37b6d8">3.12.1. Get</a></li>
|
||||
<li><a href="#orgda4f4ad">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org4d9f875">3.12.3. Compute</a></li>
|
||||
<li><a href="#org297cca4">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-org540d5d9" class="outline-2">
|
||||
<h2 id="org540d5d9"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org36da814" class="outline-2">
|
||||
<h2 id="org36da814"><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-orgf2f69ed" class="outline-2">
|
||||
<h2 id="orgf2f69ed"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org2aec7f5" class="outline-2">
|
||||
<h2 id="org2aec7f5"><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="orgce00c3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99d281e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2db9c0" class="outline-3">
|
||||
<h3 id="orgc2db9c0"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbb03763" class="outline-3">
|
||||
<h3 id="orgbb03763"><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-org8ba77bb" class="outline-3">
|
||||
<h3 id="org8ba77bb"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge238879" class="outline-3">
|
||||
<h3 id="orge238879"><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-org9cec507" class="outline-3">
|
||||
<h3 id="org9cec507"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6ba910d" class="outline-3">
|
||||
<h3 id="org6ba910d"><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-orga5f6ae6" class="outline-3">
|
||||
<h3 id="orga5f6ae6"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org49eee8e" class="outline-3">
|
||||
<h3 id="org49eee8e"><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>*/
|
||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org153c1d2" class="outline-2">
|
||||
<h2 id="org153c1d2"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org52d65cb" class="outline-2">
|
||||
<h2 id="org52d65cb"><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
|
||||
@ -1181,8 +1181,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged31367" class="outline-3">
|
||||
<h3 id="orged31367"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org84527e2" class="outline-3">
|
||||
<h3 id="org84527e2"><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
|
||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9016302" class="outline-4">
|
||||
<h4 id="org9016302"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2a4be9c" class="outline-4">
|
||||
<h4 id="org2a4be9c"><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>
|
||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4161ad3" class="outline-4">
|
||||
<h4 id="org4161ad3"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0d33d81" class="outline-4">
|
||||
<h4 id="org0d33d81"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org87ab2dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81ce7a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org506d463" class="outline-4">
|
||||
<h4 id="org506d463"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org970a5a0" class="outline-4">
|
||||
<h4 id="org970a5a0"><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>));
|
||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge108add" class="outline-3">
|
||||
<h3 id="orge108add"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org17824c8" class="outline-3">
|
||||
<h3 id="org17824c8"><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>
|
||||
@ -1431,8 +1431,8 @@ 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-org3a3641f" class="outline-4">
|
||||
<h4 id="org3a3641f"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3756f3f" class="outline-4">
|
||||
<h4 id="org3756f3f"><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>
|
||||
@ -1444,10 +1444,10 @@ 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-org72df39e" class="outline-4">
|
||||
<h4 id="org72df39e"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5301ff9" class="outline-4">
|
||||
<h4 id="org5301ff9"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orge701ec0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31152c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1622,8 +1622,8 @@ 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-orgcbbef37" class="outline-4">
|
||||
<h4 id="orgcbbef37"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf247a64" class="outline-4">
|
||||
<h4 id="orgf247a64"><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>*/
|
||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga883cfc" class="outline-3">
|
||||
<h3 id="orga883cfc"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org69bf758" class="outline-3">
|
||||
<h3 id="org69bf758"><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
|
||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org034636e" class="outline-4">
|
||||
<h4 id="org034636e"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9b420bf" class="outline-4">
|
||||
<h4 id="org9b420bf"><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>
|
||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2d38e8" class="outline-4">
|
||||
<h4 id="orgb2d38e8"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org279bbbe" class="outline-4">
|
||||
<h4 id="org279bbbe"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org53b9331" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf53fd9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4d7df2b" class="outline-4">
|
||||
<h4 id="org4d7df2b"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org04041d9" class="outline-4">
|
||||
<h4 id="org04041d9"><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>*/
|
||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a5f24b" class="outline-3">
|
||||
<h3 id="org4a5f24b"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgbe07f55" class="outline-3">
|
||||
<h3 id="orgbe07f55"><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>
|
||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge3c8424" class="outline-4">
|
||||
<h4 id="orge3c8424"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2365a4b" class="outline-4">
|
||||
<h4 id="org2365a4b"><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>
|
||||
@ -1941,10 +1941,10 @@ 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-orgfe09bdc" class="outline-4">
|
||||
<h4 id="orgfe09bdc"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd935fe7" class="outline-4">
|
||||
<h4 id="orgd935fe7"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org7c76667" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga41b11d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5210efa" class="outline-4">
|
||||
<h4 id="org5210efa"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org00c2b7d" class="outline-4">
|
||||
<h4 id="org00c2b7d"><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>*/
|
||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35ec858" class="outline-3">
|
||||
<h3 id="org35ec858"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org0181c20" class="outline-3">
|
||||
<h3 id="org0181c20"><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
|
||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4007623" class="outline-4">
|
||||
<h4 id="org4007623"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org3dd256a" class="outline-4">
|
||||
<h4 id="org3dd256a"><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>
|
||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d44b61" class="outline-4">
|
||||
<h4 id="org8d44b61"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org440ffe5" class="outline-4">
|
||||
<h4 id="org440ffe5"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org24fa1fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb533c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf76bfe0" class="outline-4">
|
||||
<h4 id="orgf76bfe0"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org6b752bf" class="outline-4">
|
||||
<h4 id="org6b752bf"><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>*/
|
||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bf04c0" class="outline-3">
|
||||
<h3 id="org5bf04c0"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org004ab37" class="outline-3">
|
||||
<h3 id="org004ab37"><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
|
||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7d98d0" class="outline-4">
|
||||
<h4 id="orgf7d98d0"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgface0f3" class="outline-4">
|
||||
<h4 id="orgface0f3"><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>
|
||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge295433" class="outline-4">
|
||||
<h4 id="orge295433"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org130a4dc" class="outline-4">
|
||||
<h4 id="org130a4dc"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org1b6139a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01342b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd27baf4" class="outline-4">
|
||||
<h4 id="orgd27baf4"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org58c79bb" class="outline-4">
|
||||
<h4 id="org58c79bb"><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>));
|
||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a3023" class="outline-3">
|
||||
<h3 id="orge1a3023"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgd5153a7" class="outline-3">
|
||||
<h3 id="orgd5153a7"><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
|
||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8af80f0" class="outline-4">
|
||||
<h4 id="org8af80f0"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org31326f5" class="outline-4">
|
||||
<h4 id="org31326f5"><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>
|
||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bcbb7d" class="outline-4">
|
||||
<h4 id="org9bcbb7d"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdee9071" class="outline-4">
|
||||
<h4 id="orgdee9071"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org951d63e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54ac99b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org714ce9b" class="outline-4">
|
||||
<h4 id="org714ce9b"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org25d14e8" class="outline-4">
|
||||
<h4 id="org25d14e8"><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>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae027fa" class="outline-3">
|
||||
<h3 id="orgae027fa"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgb175e56" class="outline-3">
|
||||
<h3 id="orgb175e56"><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
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5081c2" class="outline-4">
|
||||
<h4 id="orgd5081c2"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgc2bcc68" class="outline-4">
|
||||
<h4 id="orgc2bcc68"><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>
|
||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40b6b2f" class="outline-4">
|
||||
<h4 id="org40b6b2f"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfb8221a" class="outline-4">
|
||||
<h4 id="orgfb8221a"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org5104f03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f98598" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org695f191" class="outline-4">
|
||||
<h4 id="org695f191"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org59155e6" class="outline-4">
|
||||
<h4 id="org59155e6"><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>));
|
||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f0c15a" class="outline-3">
|
||||
<h3 id="org5f0c15a"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org53b7371" class="outline-3">
|
||||
<h3 id="org53b7371"><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
|
||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7b120fc" class="outline-4">
|
||||
<h4 id="org7b120fc"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgb86a302" class="outline-4">
|
||||
<h4 id="orgb86a302"><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>
|
||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org946ae08" class="outline-4">
|
||||
<h4 id="org946ae08"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org396d85e" class="outline-4">
|
||||
<h4 id="org396d85e"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orgf75a205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ed5b40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04bcf5f" class="outline-4">
|
||||
<h4 id="org04bcf5f"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org9648a73" class="outline-4">
|
||||
<h4 id="org9648a73"><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>));
|
||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2805ee" class="outline-3">
|
||||
<h3 id="orga2805ee"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgadd73d5" class="outline-3">
|
||||
<h3 id="orgadd73d5"><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
|
||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org909fed7" class="outline-4">
|
||||
<h4 id="org909fed7"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgf0fd620" class="outline-4">
|
||||
<h4 id="orgf0fd620"><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>);
|
||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7387991" class="outline-4">
|
||||
<h4 id="org7387991"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgd730e62" class="outline-4">
|
||||
<h4 id="orgd730e62"><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="orgd0c47ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb918b7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgba5dfef" class="outline-4">
|
||||
<h4 id="orgba5dfef"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org2de80ea" class="outline-4">
|
||||
<h4 id="org2de80ea"><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="orge78896e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6296190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org62fb7fb" class="outline-4">
|
||||
<h4 id="org62fb7fb"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orga3c2f80" class="outline-4">
|
||||
<h4 id="orga3c2f80"><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="orgf2e5d26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ab016d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf170606" class="outline-4">
|
||||
<h4 id="orgf170606"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org2143318" class="outline-4">
|
||||
<h4 id="org2143318"><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="org580d1ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4fa4f7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7a1b9a3" class="outline-4">
|
||||
<h4 id="org7a1b9a3"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org5009b8a" class="outline-4">
|
||||
<h4 id="org5009b8a"><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="org7addf0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2eb1206" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga19d2e8" class="outline-4">
|
||||
<h4 id="orga19d2e8"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org166a879" class="outline-4">
|
||||
<h4 id="org166a879"><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>));
|
||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61bb321" class="outline-3">
|
||||
<h3 id="org61bb321"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org7aed0ca" class="outline-3">
|
||||
<h3 id="org7aed0ca"><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>
|
||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d029bb" class="outline-4">
|
||||
<h4 id="org7d029bb"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org6aa8766" class="outline-4">
|
||||
<h4 id="org6aa8766"><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>
|
||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0c8d90" class="outline-4">
|
||||
<h4 id="orgc0c8d90"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org99a9c1a" class="outline-4">
|
||||
<h4 id="org99a9c1a"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org59e01c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org412c07a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9592aa3" class="outline-4">
|
||||
<h4 id="org9592aa3"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb722ffe" class="outline-4">
|
||||
<h4 id="orgb722ffe"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgf752786" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b74772" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e19a89" class="outline-4">
|
||||
<h4 id="org8e19a89"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org817024a" class="outline-4">
|
||||
<h4 id="org817024a"><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>*/
|
||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7380a9" class="outline-3">
|
||||
<h3 id="orgb7380a9"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgee613f7" class="outline-3">
|
||||
<h3 id="orgee613f7"><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>
|
||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd420788" class="outline-4">
|
||||
<h4 id="orgd420788"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orge37b6d8" class="outline-4">
|
||||
<h4 id="orge37b6d8"><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>
|
||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94efe34" class="outline-4">
|
||||
<h4 id="org94efe34"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgda4f4ad" class="outline-4">
|
||||
<h4 id="orgda4f4ad"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org2faa494" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f7c875" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org96e55ba" class="outline-4">
|
||||
<h4 id="org96e55ba"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org4d9f875" class="outline-4">
|
||||
<h4 id="org4d9f875"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orgc960b09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f79ba7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7dd48a3" class="outline-4">
|
||||
<h4 id="org7dd48a3"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org297cca4" class="outline-4">
|
||||
<h4 id="org297cca4"><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>*/
|
||||
@ -5068,7 +5068,7 @@ 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#orge35d6bc">1. Context</a>
|
||||
<li><a href="#org9238727">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge7413cb">1.1. Data structure</a></li>
|
||||
<li><a href="#org43a0b60">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bdcbc0">2. Computation</a>
|
||||
<li><a href="#orga9d1f74">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org70768f7">2.1. Kinetic energy</a>
|
||||
<li><a href="#org1a45183">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org12530dc">2.1.1. Get</a></li>
|
||||
<li><a href="#org6504139">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf2d0ac5">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga633ba4">2.1.4. Test</a></li>
|
||||
<li><a href="#org0987ae7">2.1.1. Get</a></li>
|
||||
<li><a href="#org1620f39">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5f5a696">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8e970d8">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad4e49f">2.2. Potential energy</a>
|
||||
<li><a href="#org62f488c">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org57870fa">2.2.1. Get</a></li>
|
||||
<li><a href="#org2893d45">2.2.2. Provide</a></li>
|
||||
<li><a href="#org72fc9ac">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1d8c119">2.2.4. Test</a></li>
|
||||
<li><a href="#org5887276">2.2.1. Get</a></li>
|
||||
<li><a href="#org043d58f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1ac0682">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgb415953">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabf829e">2.3. Local energy</a>
|
||||
<li><a href="#org9249fd6">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org83fbc72">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc7d9a70">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc80908c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org21a6b73">2.3.4. Test</a></li>
|
||||
<li><a href="#org71d29be">2.3.1. Get</a></li>
|
||||
<li><a href="#org11adfdd">2.3.2. Provide</a></li>
|
||||
<li><a href="#org1bf0122">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org9f0ac95">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org214799e">2.4. Drift vector</a>
|
||||
<li><a href="#orgb6487a9">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf4e04b">2.4.1. Get</a></li>
|
||||
<li><a href="#org0a486a2">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgaf01552">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc0432aa">2.4.4. Test</a></li>
|
||||
<li><a href="#org7c2d27b">2.4.1. Get</a></li>
|
||||
<li><a href="#org9bbf670">2.4.2. Provide</a></li>
|
||||
<li><a href="#org63dee8d">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgd58d14c">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-orge35d6bc" class="outline-2">
|
||||
<h2 id="orge35d6bc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9238727" class="outline-2">
|
||||
<h2 id="org9238727"><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-orge7413cb" class="outline-3">
|
||||
<h3 id="orge7413cb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org43a0b60" class="outline-3">
|
||||
<h3 id="org43a0b60"><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-org2bdcbc0" class="outline-2">
|
||||
<h2 id="org2bdcbc0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga9d1f74" class="outline-2">
|
||||
<h2 id="orga9d1f74"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org70768f7" class="outline-3">
|
||||
<h3 id="org70768f7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org1a45183" class="outline-3">
|
||||
<h3 id="org1a45183"><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-org12530dc" class="outline-4">
|
||||
<h4 id="org12530dc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0987ae7" class="outline-4">
|
||||
<h4 id="org0987ae7"><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-org6504139" class="outline-4">
|
||||
<h4 id="org6504139"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org1620f39" class="outline-4">
|
||||
<h4 id="org1620f39"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2d0ac5" class="outline-4">
|
||||
<h4 id="orgf2d0ac5"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org5f5a696" class="outline-4">
|
||||
<h4 id="org5f5a696"><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="orgfa19f09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9faeff" 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-orga633ba4" class="outline-4">
|
||||
<h4 id="orga633ba4"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org8e970d8" class="outline-4">
|
||||
<h4 id="org8e970d8"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgad4e49f" class="outline-3">
|
||||
<h3 id="orgad4e49f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org62f488c" class="outline-3">
|
||||
<h3 id="org62f488c"><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-org57870fa" class="outline-4">
|
||||
<h4 id="org57870fa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5887276" class="outline-4">
|
||||
<h4 id="org5887276"><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-org2893d45" class="outline-4">
|
||||
<h4 id="org2893d45"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org043d58f" class="outline-4">
|
||||
<h4 id="org043d58f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72fc9ac" class="outline-4">
|
||||
<h4 id="org72fc9ac"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org1ac0682" class="outline-4">
|
||||
<h4 id="org1ac0682"><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="org5cdb124" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28ee011" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d8c119" class="outline-4">
|
||||
<h4 id="org1d8c119"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgb415953" class="outline-4">
|
||||
<h4 id="orgb415953"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgabf829e" class="outline-3">
|
||||
<h3 id="orgabf829e"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org9249fd6" class="outline-3">
|
||||
<h3 id="org9249fd6"><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-org83fbc72" class="outline-4">
|
||||
<h4 id="org83fbc72"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org71d29be" class="outline-4">
|
||||
<h4 id="org71d29be"><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-orgc7d9a70" class="outline-4">
|
||||
<h4 id="orgc7d9a70"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org11adfdd" class="outline-4">
|
||||
<h4 id="org11adfdd"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc80908c" class="outline-4">
|
||||
<h4 id="orgc80908c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org1bf0122" class="outline-4">
|
||||
<h4 id="org1bf0122"><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="org581f725" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1336b70" 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-org21a6b73" class="outline-4">
|
||||
<h4 id="org21a6b73"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org9f0ac95" class="outline-4">
|
||||
<h4 id="org9f0ac95"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org214799e" class="outline-3">
|
||||
<h3 id="org214799e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgb6487a9" class="outline-3">
|
||||
<h3 id="orgb6487a9"><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-orgdf4e04b" class="outline-4">
|
||||
<h4 id="orgdf4e04b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7c2d27b" class="outline-4">
|
||||
<h4 id="org7c2d27b"><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-org0a486a2" class="outline-4">
|
||||
<h4 id="org0a486a2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org9bbf670" class="outline-4">
|
||||
<h4 id="org9bbf670"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf01552" class="outline-4">
|
||||
<h4 id="orgaf01552"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org63dee8d" class="outline-4">
|
||||
<h4 id="org63dee8d"><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="org4fbe982" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbce44c1" 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-orgc0432aa" class="outline-4">
|
||||
<h4 id="orgc0432aa"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgd58d14c" class="outline-4">
|
||||
<h4 id="orgd58d14c"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org0cf11a0">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgaac521e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7ae3baa">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org87f3678">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgc6fda0d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2002a1e">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf11a0" class="outline-2">
|
||||
<h2 id="org0cf11a0"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org87f3678" class="outline-2">
|
||||
<h2 id="org87f3678"><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-orgaac521e" class="outline-2">
|
||||
<h2 id="orgaac521e"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgc6fda0d" class="outline-2">
|
||||
<h2 id="orgc6fda0d"><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-org7ae3baa" class="outline-2">
|
||||
<h2 id="org7ae3baa"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org2002a1e" class="outline-2">
|
||||
<h2 id="org2002a1e"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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>
|
||||
@ -311,26 +311,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf0d0233">1. Context</a>
|
||||
<li><a href="#org99078ec">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf4e0d4">1.1. Data structure</a></li>
|
||||
<li><a href="#orged9047d">1.2. Access functions</a>
|
||||
<li><a href="#orgf2266ce">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a19005">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org69056fa">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgc11eeb4">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e61db9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3fffa55">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca40395">2. Computation</a>
|
||||
<li><a href="#org12725f8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0df000">2.1. Computation of MOs</a>
|
||||
<li><a href="#org75820aa">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org298cce2">2.1.1. Get</a></li>
|
||||
<li><a href="#org750f194">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc6baff2">2.1.3. Compute</a></li>
|
||||
<li><a href="#org4f8dbf8">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org4a53a40">2.1.5. Test</a></li>
|
||||
<li><a href="#org8e8f905">2.1.1. Get</a></li>
|
||||
<li><a href="#orge168522">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfc2efe2">2.1.3. Compute</a></li>
|
||||
<li><a href="#org34b95f0">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org2bc0337">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0d0233" class="outline-2">
|
||||
<h2 id="orgf0d0233"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org99078ec" class="outline-2">
|
||||
<h2 id="org99078ec"><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:
|
||||
@ -408,8 +408,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf4e0d4" class="outline-3">
|
||||
<h3 id="orgcf4e0d4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf2266ce" class="outline-3">
|
||||
<h3 id="orgf2266ce"><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> {
|
||||
@ -459,8 +459,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9047d" class="outline-3">
|
||||
<h3 id="orged9047d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6a19005" class="outline-3">
|
||||
<h3 id="org6a19005"><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
|
||||
@ -473,8 +473,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69056fa" class="outline-4">
|
||||
<h4 id="org69056fa"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgc11eeb4" class="outline-4">
|
||||
<h4 id="orgc11eeb4"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -506,8 +506,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e61db9" class="outline-3">
|
||||
<h3 id="org6e61db9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3fffa55" class="outline-3">
|
||||
<h3 id="org3fffa55"><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
|
||||
@ -528,16 +528,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca40395" class="outline-2">
|
||||
<h2 id="orgca40395"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org12725f8" class="outline-2">
|
||||
<h2 id="org12725f8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb0df000" class="outline-3">
|
||||
<h3 id="orgb0df000"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org75820aa" class="outline-3">
|
||||
<h3 id="org75820aa"><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-org298cce2" class="outline-4">
|
||||
<h4 id="org298cce2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8e8f905" class="outline-4">
|
||||
<h4 id="org8e8f905"><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>
|
||||
@ -561,14 +561,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org750f194" class="outline-4">
|
||||
<h4 id="org750f194"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge168522" class="outline-4">
|
||||
<h4 id="orge168522"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6baff2" class="outline-4">
|
||||
<h4 id="orgc6baff2"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgfc2efe2" class="outline-4">
|
||||
<h4 id="orgfc2efe2"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org9d53bea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga08c62a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -735,8 +735,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4f8dbf8" class="outline-4">
|
||||
<h4 id="org4f8dbf8"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org34b95f0" class="outline-4">
|
||||
<h4 id="org34b95f0"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -881,15 +881,15 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a53a40" class="outline-4">
|
||||
<h4 id="org4a53a40"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org2bc0337" class="outline-4">
|
||||
<h4 id="org2bc0337"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org7e2af80">1. Context</a>
|
||||
<li><a href="#orgba38bc5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb95da52">1.1. Data structure</a></li>
|
||||
<li><a href="#org979462b">1.2. Access functions</a></li>
|
||||
<li><a href="#org67edd79">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3b7d8a7">1.4. Test</a></li>
|
||||
<li><a href="#org11906c3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd49a146">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfa828bc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orged08101">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc4390e">2. Computation</a>
|
||||
<li><a href="#orgdfc18d6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org34251f9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgce878e1">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4224246">2.1.1. Get</a></li>
|
||||
<li><a href="#org46d9c7a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5ad4e5e">2.1.3. Test</a></li>
|
||||
<li><a href="#orge19d263">2.1.1. Get</a></li>
|
||||
<li><a href="#org8a9fa2f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb6179c5">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org619aded">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orga10ddd5">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgef4abb4">2.2.1. Get</a></li>
|
||||
<li><a href="#orge5e8b15">2.2.2. Compute</a></li>
|
||||
<li><a href="#org37e374f">2.2.3. Test</a></li>
|
||||
<li><a href="#orgdc3faa9">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc7abaed">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3c6827a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgccca3bc">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org1df9e7c">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4dcf481">2.3.1. Get</a></li>
|
||||
<li><a href="#orge95d777">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge0681ea">2.3.3. Test</a></li>
|
||||
<li><a href="#org312e156">2.3.1. Get</a></li>
|
||||
<li><a href="#orgebf6407">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2193334">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-org7e2af80" class="outline-2">
|
||||
<h2 id="org7e2af80"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgba38bc5" class="outline-2">
|
||||
<h2 id="orgba38bc5"><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-orgb95da52" class="outline-3">
|
||||
<h3 id="orgb95da52"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org11906c3" class="outline-3">
|
||||
<h3 id="org11906c3"><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-org979462b" class="outline-3">
|
||||
<h3 id="org979462b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd49a146" class="outline-3">
|
||||
<h3 id="orgd49a146"><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-org67edd79" class="outline-3">
|
||||
<h3 id="org67edd79"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfa828bc" class="outline-3">
|
||||
<h3 id="orgfa828bc"><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-org3b7d8a7" class="outline-3">
|
||||
<h3 id="org3b7d8a7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orged08101" class="outline-3">
|
||||
<h3 id="orged08101"><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-orgfc4390e" class="outline-2">
|
||||
<h2 id="orgfc4390e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdfc18d6" class="outline-2">
|
||||
<h2 id="orgdfc18d6"><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-org34251f9" class="outline-3">
|
||||
<h3 id="org34251f9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgce878e1" class="outline-3">
|
||||
<h3 id="orgce878e1"><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-org4224246" class="outline-4">
|
||||
<h4 id="org4224246"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge19d263" class="outline-4">
|
||||
<h4 id="orge19d263"><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-org46d9c7a" class="outline-4">
|
||||
<h4 id="org46d9c7a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8a9fa2f" class="outline-4">
|
||||
<h4 id="org8a9fa2f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9a141ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26313ee" 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-org5ad4e5e" class="outline-4">
|
||||
<h4 id="org5ad4e5e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb6179c5" class="outline-4">
|
||||
<h4 id="orgb6179c5"><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-org619aded" class="outline-3">
|
||||
<h3 id="org619aded"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orga10ddd5" class="outline-3">
|
||||
<h3 id="orga10ddd5"><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-orgef4abb4" class="outline-4">
|
||||
<h4 id="orgef4abb4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc3faa9" class="outline-4">
|
||||
<h4 id="orgdc3faa9"><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-orge5e8b15" class="outline-4">
|
||||
<h4 id="orge5e8b15"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc7abaed" class="outline-4">
|
||||
<h4 id="orgc7abaed"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga8a5d03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org214a25d" 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-org37e374f" class="outline-4">
|
||||
<h4 id="org37e374f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3c6827a" class="outline-4">
|
||||
<h4 id="org3c6827a"><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-orgccca3bc" class="outline-3">
|
||||
<h3 id="orgccca3bc"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org1df9e7c" class="outline-3">
|
||||
<h3 id="org1df9e7c"><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-org4dcf481" class="outline-4">
|
||||
<h4 id="org4dcf481"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org312e156" class="outline-4">
|
||||
<h4 id="org312e156"><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-orge95d777" class="outline-4">
|
||||
<h4 id="orge95d777"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgebf6407" class="outline-4">
|
||||
<h4 id="orgebf6407"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgc824de9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org62419c6" 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-orge0681ea" class="outline-4">
|
||||
<h4 id="orge0681ea"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org2193334" class="outline-4">
|
||||
<h4 id="org2193334"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org43c4dbc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfe9f078">2. Precision</a></li>
|
||||
<li><a href="#org4c4dabd">3. Range</a></li>
|
||||
<li><a href="#org64c8b74">4. Helper functions</a></li>
|
||||
<li><a href="#org45727e7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc45cc1a">2. Precision</a></li>
|
||||
<li><a href="#orgcde74cf">3. Range</a></li>
|
||||
<li><a href="#orgdad3ac2">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43c4dbc" class="outline-2">
|
||||
<h2 id="org43c4dbc"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org45727e7" class="outline-2">
|
||||
<h2 id="org45727e7"><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="org454acfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9512c6" 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-orgfe9f078" class="outline-2">
|
||||
<h2 id="orgfe9f078"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgc45cc1a" class="outline-2">
|
||||
<h2 id="orgc45cc1a"><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-org4c4dabd" class="outline-2">
|
||||
<h2 id="org4c4dabd"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgcde74cf" class="outline-2">
|
||||
<h2 id="orgcde74cf"><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
|
||||
@ -531,12 +531,12 @@ range in a given context.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span> (qmckl_exit_code) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_numprec_set_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #228b22;">integer</span> (qmckl_exit_code) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_numprec_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> range</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_numprec_set_range</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_numprec_range</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
</pre>
|
||||
</div>
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org64c8b74" class="outline-2">
|
||||
<h2 id="org64c8b74"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgdad3ac2" class="outline-2">
|
||||
<h2 id="orgdad3ac2"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#orgb461cf0">1. Context</a>
|
||||
<li><a href="#org84ca65e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org689f374">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc376a54">1.2. Access functions</a>
|
||||
<li><a href="#orgf22f7b8">1.1. Data structure</a></li>
|
||||
<li><a href="#org895bd16">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3f434d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge283600">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org83f45c0">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org87f4871">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce98638">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb4431c2">1.4. Test</a></li>
|
||||
<li><a href="#orgee03d8a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcf5148f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb461cf0" class="outline-2">
|
||||
<h2 id="orgb461cf0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org84ca65e" class="outline-2">
|
||||
<h2 id="org84ca65e"><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-org689f374" class="outline-3">
|
||||
<h3 id="org689f374"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf22f7b8" class="outline-3">
|
||||
<h3 id="orgf22f7b8"><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-orgc376a54" class="outline-3">
|
||||
<h3 id="orgc376a54"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org895bd16" class="outline-3">
|
||||
<h3 id="org895bd16"><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-orgd3f434d" class="outline-4">
|
||||
<h4 id="orgd3f434d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org83f45c0" class="outline-4">
|
||||
<h4 id="org83f45c0"><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-orge283600" class="outline-4">
|
||||
<h4 id="orge283600"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org87f4871" class="outline-4">
|
||||
<h4 id="org87f4871"><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-orgce98638" class="outline-3">
|
||||
<h3 id="orgce98638"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgee03d8a" class="outline-3">
|
||||
<h3 id="orgee03d8a"><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
|
||||
@ -626,8 +626,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb4431c2" class="outline-3">
|
||||
<h3 id="orgb4431c2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgcf5148f" class="outline-3">
|
||||
<h3 id="orgcf5148f"><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>*/
|
||||
@ -686,7 +686,7 @@ 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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org76bad80">1. Headers</a></li>
|
||||
<li><a href="#orga6fa219">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org719b99b">1. Headers</a></li>
|
||||
<li><a href="#org1d57509">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org1ea878e">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orge8b91f9">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org474f8dc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbe1519e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgba3144d">2.1.3. C source</a></li>
|
||||
<li><a href="#org7bd6f99">2.1.4. Performance</a></li>
|
||||
<li><a href="#org401090d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc33efc4">2.1.2. C header</a></li>
|
||||
<li><a href="#org9c3842d">2.1.3. C source</a></li>
|
||||
<li><a href="#org984f8ce">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5dd056c">3. Woodbury 2x2</a>
|
||||
<li><a href="#org0edd9c4">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org0bde7ee">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgfd84618">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc36450f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org137c206">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc75ed2c">3.1.3. C source</a></li>
|
||||
<li><a href="#org16a5d60">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2a7285f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2befe46">3.1.2. C header</a></li>
|
||||
<li><a href="#orgda63eba">3.1.3. C source</a></li>
|
||||
<li><a href="#orgf5f68da">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org14f845d">4. Woodbury 3x3</a>
|
||||
<li><a href="#org1926ed2">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org22c581e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgbd5685a">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2c4c8b8">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb819c3c">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf997a76">4.1.3. C source</a></li>
|
||||
<li><a href="#org6494796">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org7a18465">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org534de46">4.1.2. C header</a></li>
|
||||
<li><a href="#org318edd3">4.1.3. C source</a></li>
|
||||
<li><a href="#org4bf6d50">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cc05c5">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org3f74a55">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd5cffb">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org14bb47e">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9315f5f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org32084a5">5.1.2. C header</a></li>
|
||||
<li><a href="#orgf80f1fe">5.1.3. C source</a></li>
|
||||
<li><a href="#orgac20200">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org3baa435">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org29188e9">5.1.2. C header</a></li>
|
||||
<li><a href="#org26a588e">5.1.3. C source</a></li>
|
||||
<li><a href="#org5b90212">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08f794b">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org3bcadf7">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org874fe39">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgfa8c71d">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7b710a1">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org5738c84">6.1.2. C header</a></li>
|
||||
<li><a href="#org21c19ea">6.1.3. C source</a></li>
|
||||
<li><a href="#org59f5aac">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org04a38ac">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e1406f">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf3af288">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd38382a">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d4447c">7. Helper Functions</a>
|
||||
<li><a href="#org16dc07b">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7d17d86">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org0be498a">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5c6caeb">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org4df86d3">7.1.2. C header</a></li>
|
||||
<li><a href="#org6a304ac">7.1.3. C source</a></li>
|
||||
<li><a href="#orgac4d3da">7.1.4. Performance</a></li>
|
||||
<li><a href="#org8c981cf">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org22cdcab">7.1.2. C header</a></li>
|
||||
<li><a href="#org80e2d18">7.1.3. C source</a></li>
|
||||
<li><a href="#orgdc3b0ba">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5292aad">8. End of files</a></li>
|
||||
<li><a href="#org996dfad">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76bad80" class="outline-2">
|
||||
<h2 id="org76bad80"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org719b99b" class="outline-2">
|
||||
<h2 id="org719b99b"><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-orga6fa219" class="outline-2">
|
||||
<h2 id="orga6fa219"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org1d57509" class="outline-2">
|
||||
<h2 id="org1d57509"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1ea878e" class="outline-3">
|
||||
<h3 id="org1ea878e"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orge8b91f9" class="outline-3">
|
||||
<h3 id="orge8b91f9"><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="orgf027a2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca06a6b" 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-org474f8dc" class="outline-4">
|
||||
<h4 id="org474f8dc"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org401090d" class="outline-4">
|
||||
<h4 id="org401090d"><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-orgbe1519e" class="outline-4">
|
||||
<h4 id="orgbe1519e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc33efc4" class="outline-4">
|
||||
<h4 id="orgc33efc4"><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-orgba3144d" class="outline-4">
|
||||
<h4 id="orgba3144d"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9c3842d" class="outline-4">
|
||||
<h4 id="org9c3842d"><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-org7bd6f99" class="outline-4">
|
||||
<h4 id="org7bd6f99"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org984f8ce" class="outline-4">
|
||||
<h4 id="org984f8ce"><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-org5dd056c" class="outline-2">
|
||||
<h2 id="org5dd056c"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org0edd9c4" class="outline-2">
|
||||
<h2 id="org0edd9c4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0bde7ee" class="outline-3">
|
||||
<h3 id="org0bde7ee"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgfd84618" class="outline-3">
|
||||
<h3 id="orgfd84618"><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="org75d2404" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94db732" 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-orgc36450f" class="outline-4">
|
||||
<h4 id="orgc36450f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2a7285f" class="outline-4">
|
||||
<h4 id="org2a7285f"><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-org137c206" class="outline-4">
|
||||
<h4 id="org137c206"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2befe46" class="outline-4">
|
||||
<h4 id="org2befe46"><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-orgc75ed2c" class="outline-4">
|
||||
<h4 id="orgc75ed2c"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgda63eba" class="outline-4">
|
||||
<h4 id="orgda63eba"><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-org16a5d60" class="outline-4">
|
||||
<h4 id="org16a5d60"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf5f68da" class="outline-4">
|
||||
<h4 id="orgf5f68da"><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-org14f845d" class="outline-2">
|
||||
<h2 id="org14f845d"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org1926ed2" class="outline-2">
|
||||
<h2 id="org1926ed2"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org22c581e" class="outline-3">
|
||||
<h3 id="org22c581e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgbd5685a" class="outline-3">
|
||||
<h3 id="orgbd5685a"><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="org6cd3946" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5347b20" 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-org2c4c8b8" class="outline-4">
|
||||
<h4 id="org2c4c8b8"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7a18465" class="outline-4">
|
||||
<h4 id="org7a18465"><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-orgb819c3c" class="outline-4">
|
||||
<h4 id="orgb819c3c"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org534de46" class="outline-4">
|
||||
<h4 id="org534de46"><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-orgf997a76" class="outline-4">
|
||||
<h4 id="orgf997a76"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org318edd3" class="outline-4">
|
||||
<h4 id="org318edd3"><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-org6494796" class="outline-4">
|
||||
<h4 id="org6494796"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4bf6d50" class="outline-4">
|
||||
<h4 id="org4bf6d50"><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-org8cc05c5" class="outline-2">
|
||||
<h2 id="org8cc05c5"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org3f74a55" class="outline-2">
|
||||
<h2 id="org3f74a55"><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-orgbd5cffb" class="outline-3">
|
||||
<h3 id="orgbd5cffb"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org14bb47e" class="outline-3">
|
||||
<h3 id="org14bb47e"><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="orge753db3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org110f3a3" 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-org9315f5f" class="outline-4">
|
||||
<h4 id="org9315f5f"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3baa435" class="outline-4">
|
||||
<h4 id="org3baa435"><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-org32084a5" class="outline-4">
|
||||
<h4 id="org32084a5"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org29188e9" class="outline-4">
|
||||
<h4 id="org29188e9"><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-orgf80f1fe" class="outline-4">
|
||||
<h4 id="orgf80f1fe"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org26a588e" class="outline-4">
|
||||
<h4 id="org26a588e"><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-orgac20200" class="outline-4">
|
||||
<h4 id="orgac20200"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org5b90212" class="outline-4">
|
||||
<h4 id="org5b90212"><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-org08f794b" class="outline-2">
|
||||
<h2 id="org08f794b"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org3bcadf7" class="outline-2">
|
||||
<h2 id="org3bcadf7"><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-org874fe39" class="outline-3">
|
||||
<h3 id="org874fe39"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgfa8c71d" class="outline-3">
|
||||
<h3 id="orgfa8c71d"><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="orgbd84002" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f37ea1" 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-org7b710a1" class="outline-4">
|
||||
<h4 id="org7b710a1"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org04a38ac" class="outline-4">
|
||||
<h4 id="org04a38ac"><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-org5738c84" class="outline-4">
|
||||
<h4 id="org5738c84"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0e1406f" class="outline-4">
|
||||
<h4 id="org0e1406f"><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-org21c19ea" class="outline-4">
|
||||
<h4 id="org21c19ea"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf3af288" class="outline-4">
|
||||
<h4 id="orgf3af288"><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-org59f5aac" class="outline-4">
|
||||
<h4 id="org59f5aac"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd38382a" class="outline-4">
|
||||
<h4 id="orgd38382a"><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-org6d4447c" class="outline-2">
|
||||
<h2 id="org6d4447c"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org16dc07b" class="outline-2">
|
||||
<h2 id="org16dc07b"><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-org7d17d86" class="outline-3">
|
||||
<h3 id="org7d17d86"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org0be498a" class="outline-3">
|
||||
<h3 id="org0be498a"><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="orgcfee51b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5bf6f04" 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-org5c6caeb" class="outline-4">
|
||||
<h4 id="org5c6caeb"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8c981cf" class="outline-4">
|
||||
<h4 id="org8c981cf"><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-org4df86d3" class="outline-4">
|
||||
<h4 id="org4df86d3"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org22cdcab" class="outline-4">
|
||||
<h4 id="org22cdcab"><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-org6a304ac" class="outline-4">
|
||||
<h4 id="org6a304ac"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org80e2d18" class="outline-4">
|
||||
<h4 id="org80e2d18"><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-orgac4d3da" class="outline-4">
|
||||
<h4 id="orgac4d3da"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdc3b0ba" class="outline-4">
|
||||
<h4 id="orgdc3b0ba"><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-org5292aad" class="outline-2">
|
||||
<h2 id="org5292aad"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org996dfad" class="outline-2">
|
||||
<h2 id="org996dfad"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#orgcd12012">1. CHBrClF</a>
|
||||
<li><a href="#org79a4225">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org87bef5a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0876ae5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org53f9948">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4e0bdfd">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org2b52cf3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org97c9951">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf2a51e4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org127a40c">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d56674">2. N2</a>
|
||||
<li><a href="#org35ac1c4">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org9d2713a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8a8abf3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgdfd5f65">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgb7cdcbe">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org24ae651">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2b02b5c">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd12012" class="outline-2">
|
||||
<h2 id="orgcd12012"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org79a4225" class="outline-2">
|
||||
<h2 id="org79a4225"><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-org87bef5a" class="outline-3">
|
||||
<h3 id="org87bef5a"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2b52cf3" class="outline-3">
|
||||
<h3 id="org2b52cf3"><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-org0876ae5" class="outline-3">
|
||||
<h3 id="org0876ae5"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org97c9951" class="outline-3">
|
||||
<h3 id="org97c9951"><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-org53f9948" class="outline-3">
|
||||
<h3 id="org53f9948"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf2a51e4" class="outline-3">
|
||||
<h3 id="orgf2a51e4"><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-org4e0bdfd" class="outline-3">
|
||||
<h3 id="org4e0bdfd"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org127a40c" class="outline-3">
|
||||
<h3 id="org127a40c"><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-org2d56674" class="outline-2">
|
||||
<h2 id="org2d56674"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org35ac1c4" class="outline-2">
|
||||
<h2 id="org35ac1c4"><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-org9d2713a" class="outline-3">
|
||||
<h3 id="org9d2713a"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb7cdcbe" class="outline-3">
|
||||
<h3 id="orgb7cdcbe"><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-org8a8abf3" class="outline-3">
|
||||
<h3 id="org8a8abf3"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org24ae651" class="outline-3">
|
||||
<h3 id="org24ae651"><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-orgdfd5f65" class="outline-3">
|
||||
<h3 id="orgdfd5f65"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org2b02b5c" class="outline-3">
|
||||
<h3 id="org2b02b5c"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org2dfb7ff">1. Local functions</a>
|
||||
<li><a href="#org552cf48">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2d61075">1.1. Open file</a></li>
|
||||
<li><a href="#org5427d75">1.2. Electron</a></li>
|
||||
<li><a href="#org146a5f1">1.3. Nucleus</a>
|
||||
<li><a href="#orgc7b9532">1.1. Open file</a></li>
|
||||
<li><a href="#orge2a2b7a">1.2. Electron</a></li>
|
||||
<li><a href="#orgf1bbd67">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org90b7b4e">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org077d4a6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org839b31f">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org40fcccf">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4d839d8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org6ab8bc7">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d7f788">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org7e14366">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org583bfa5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org2994c65">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org32f730f">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2b22ad4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0a05a99">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org75f853c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgeee9dab">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org235c10e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org457a6c2">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org993871b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org553fdc0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga3e8e90">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdf547f0">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgd385742">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orga84196e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org31d964e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbda94e4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7f79858">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0baa748">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org6e8e3d5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9b25e16">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org1534277">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org37de7df">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd1e2dbf">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org44583de">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4604f24">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org157f180">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7efb97b">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8eae1c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org71f8e55">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org04e8a1f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd68f81b">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgc33f799">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org62cc2f4">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org575a86f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org013dd2b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0de37c5">2. Read everything</a></li>
|
||||
<li><a href="#orge192c33">3. Test</a>
|
||||
<li><a href="#org4f04df8">2. Read everything</a></li>
|
||||
<li><a href="#org75302e0">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6d6abf0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org4c6b089">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org8103302">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org014155d">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgcb9afbe">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgbc44201">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdebcd10">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org09ad5f9">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-org2dfb7ff" class="outline-2">
|
||||
<h2 id="org2dfb7ff"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org552cf48" class="outline-2">
|
||||
<h2 id="org552cf48"><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-org2d61075" class="outline-3">
|
||||
<h3 id="org2d61075"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgc7b9532" class="outline-3">
|
||||
<h3 id="orgc7b9532"><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-org5427d75" class="outline-3">
|
||||
<h3 id="org5427d75"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orge2a2b7a" class="outline-3">
|
||||
<h3 id="orge2a2b7a"><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-org146a5f1" class="outline-3">
|
||||
<h3 id="org146a5f1"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgf1bbd67" class="outline-3">
|
||||
<h3 id="orgf1bbd67"><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-org90b7b4e" class="outline-4">
|
||||
<h4 id="org90b7b4e"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org40fcccf" class="outline-4">
|
||||
<h4 id="org40fcccf"><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-org077d4a6" class="outline-4">
|
||||
<h4 id="org077d4a6"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org4d839d8" class="outline-4">
|
||||
<h4 id="org4d839d8"><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-org839b31f" class="outline-4">
|
||||
<h4 id="org839b31f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org6ab8bc7" class="outline-4">
|
||||
<h4 id="org6ab8bc7"><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-org4d7f788" class="outline-3">
|
||||
<h3 id="org4d7f788"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org7e14366" class="outline-3">
|
||||
<h3 id="org7e14366"><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-org583bfa5" class="outline-4">
|
||||
<h4 id="org583bfa5"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orga84196e" class="outline-4">
|
||||
<h4 id="orga84196e"><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-org2994c65" class="outline-4">
|
||||
<h4 id="org2994c65"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org31d964e" class="outline-4">
|
||||
<h4 id="org31d964e"><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-org32f730f" class="outline-4">
|
||||
<h4 id="org32f730f"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgbda94e4" class="outline-4">
|
||||
<h4 id="orgbda94e4"><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-org2b22ad4" class="outline-4">
|
||||
<h4 id="org2b22ad4"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org7f79858" class="outline-4">
|
||||
<h4 id="org7f79858"><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-org0a05a99" class="outline-4">
|
||||
<h4 id="org0a05a99"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org0baa748" class="outline-4">
|
||||
<h4 id="org0baa748"><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">{
|
||||
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75f853c" class="outline-4">
|
||||
<h4 id="org75f853c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org6e8e3d5" class="outline-4">
|
||||
<h4 id="org6e8e3d5"><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">{
|
||||
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeee9dab" class="outline-4">
|
||||
<h4 id="orgeee9dab"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org9b25e16" class="outline-4">
|
||||
<h4 id="org9b25e16"><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">{
|
||||
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235c10e" class="outline-4">
|
||||
<h4 id="org235c10e"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org1534277" class="outline-4">
|
||||
<h4 id="org1534277"><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">{
|
||||
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org457a6c2" class="outline-4">
|
||||
<h4 id="org457a6c2"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org37de7df" class="outline-4">
|
||||
<h4 id="org37de7df"><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">{
|
||||
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org993871b" class="outline-4">
|
||||
<h4 id="org993871b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgd1e2dbf" class="outline-4">
|
||||
<h4 id="orgd1e2dbf"><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">{
|
||||
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org553fdc0" class="outline-4">
|
||||
<h4 id="org553fdc0"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org44583de" class="outline-4">
|
||||
<h4 id="org44583de"><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">{
|
||||
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3e8e90" class="outline-4">
|
||||
<h4 id="orga3e8e90"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org4604f24" class="outline-4">
|
||||
<h4 id="org4604f24"><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">{
|
||||
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf547f0" class="outline-4">
|
||||
<h4 id="orgdf547f0"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org157f180" class="outline-4">
|
||||
<h4 id="org157f180"><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">{
|
||||
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd385742" class="outline-4">
|
||||
<h4 id="orgd385742"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org7efb97b" class="outline-4">
|
||||
<h4 id="org7efb97b"><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">{
|
||||
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb8eae1c" class="outline-3">
|
||||
<h3 id="orgb8eae1c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org71f8e55" class="outline-3">
|
||||
<h3 id="org71f8e55"><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.
|
||||
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04e8a1f" class="outline-4">
|
||||
<h4 id="org04e8a1f"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgc33f799" class="outline-4">
|
||||
<h4 id="orgc33f799"><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;
|
||||
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd68f81b" class="outline-4">
|
||||
<h4 id="orgd68f81b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org62cc2f4" class="outline-4">
|
||||
<h4 id="org62cc2f4"><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">{
|
||||
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org575a86f" class="outline-3">
|
||||
<h3 id="org575a86f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org013dd2b" class="outline-3">
|
||||
<h3 id="org013dd2b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0de37c5" class="outline-2">
|
||||
<h2 id="org0de37c5"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org4f04df8" class="outline-2">
|
||||
<h2 id="org4f04df8"><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>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge192c33" class="outline-2">
|
||||
<h2 id="orge192c33"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org75302e0" class="outline-2">
|
||||
<h2 id="org75302e0"><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
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d6abf0" class="outline-4">
|
||||
<h4 id="org6d6abf0"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgcb9afbe" class="outline-4">
|
||||
<h4 id="orgcb9afbe"><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>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c6b089" class="outline-4">
|
||||
<h4 id="org4c6b089"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgbc44201" class="outline-4">
|
||||
<h4 id="orgbc44201"><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>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8103302" class="outline-4">
|
||||
<h4 id="org8103302"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgdebcd10" class="outline-4">
|
||||
<h4 id="orgdebcd10"><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>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org014155d" class="outline-4">
|
||||
<h4 id="org014155d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org09ad5f9" class="outline-4">
|
||||
<h4 id="org09ad5f9"><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>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</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>
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<!-- 2022-05-02 Mon 14:39 -->
|
||||
<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="#org7e2f345">1. Verificarlo probes</a>
|
||||
<li><a href="#orgfdd3591">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org2b91bec">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1be8379">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6a91d52">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdd8e2f9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdffd8a0">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6b8b39f">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org30ff36e">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org951ecac">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org6cffa44">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orged1deca">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="#org8a07274">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org269d4b7">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2f345" class="outline-2">
|
||||
<h2 id="org7e2f345"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgfdd3591" class="outline-2">
|
||||
<h2 id="orgfdd3591"><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-org2b91bec" class="outline-3">
|
||||
<h3 id="org2b91bec"><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-org6b8b39f" class="outline-3">
|
||||
<h3 id="org6b8b39f"><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-org1be8379" class="outline-3">
|
||||
<h3 id="org1be8379"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org30ff36e" class="outline-3">
|
||||
<h3 id="org30ff36e"><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-org6a91d52" class="outline-3">
|
||||
<h3 id="org6a91d52"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org951ecac" class="outline-3">
|
||||
<h3 id="org951ecac"><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-orgdd8e2f9" class="outline-3">
|
||||
<h3 id="orgdd8e2f9"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org6cffa44" class="outline-3">
|
||||
<h3 id="org6cffa44"><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-orgdffd8a0" class="outline-3">
|
||||
<h3 id="orgdffd8a0"><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-orged1deca" class="outline-3">
|
||||
<h3 id="orged1deca"><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-org8a07274" class="outline-2">
|
||||
<h2 id="org8a07274"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org269d4b7" class="outline-2">
|
||||
<h2 id="org269d4b7"><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: 2022-04-20 Wed 14:17</p>
|
||||
<p class="date">Created: 2022-05-02 Mon 14:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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Reference in New Issue
Block a user