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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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<!-- 2022-03-28 Mon 15:59 -->
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<!-- 2022-03-28 Mon 16:38 -->
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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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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||||
</body>
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@ -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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<!-- 2022-03-28 Mon 15:59 -->
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<!-- 2022-03-28 Mon 16:38 -->
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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">
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||||
<ul>
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||||
<li><a href="#orgda72cee">1. Checking errors</a></li>
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<li><a href="#orgacf8423">2. Computing an atomic orbital on a grid</a></li>
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<li><a href="#orgc3d7de9">1. Checking errors</a></li>
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<li><a href="#org838217a">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-orgda72cee" class="outline-2">
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<h2 id="orgda72cee"><span class="section-number-2">1</span> Checking errors</h2>
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<div id="outline-container-orgc3d7de9" class="outline-2">
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<h2 id="orgc3d7de9"><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="orgad41e27"><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="org1a31600"><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-orgacf8423" class="outline-2">
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<h2 id="orgacf8423"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
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<div id="outline-container-org838217a" class="outline-2">
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<h2 id="org838217a"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</p>
|
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
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</div>
|
||||
</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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||||
<!-- 2022-03-28 Mon 15:59 -->
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||||
<!-- 2022-03-28 Mon 16:38 -->
|
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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="#orgdc086f7">1. Installing QMCkl</a>
|
||||
<li><a href="#org791dcb3">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org3d24e90">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgcc462a1">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orge6dc122">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgb70e0b5">1.2. Installing from the source repository (for developers)</a></li>
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</ul>
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</li>
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<li><a href="#org162abda">2. Using QMCkl</a></li>
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<li><a href="#org0a0acb1">3. Developing in QMCkl</a>
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<li><a href="#org4027e0b">2. Using QMCkl</a></li>
|
||||
<li><a href="#org8e3c595">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgdfe7e52">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgbf95a83">3.2. Source code editing</a></li>
|
||||
<li><a href="#org49e0268">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org57319bb">3.4. Coding rules</a></li>
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||||
<li><a href="#org9aab78d">3.5. Design of the library</a></li>
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||||
<li><a href="#org28ec587">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgf36f3d6">3.7. Application programming interface</a></li>
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<li><a href="#orgee68e24">3.8. Global state</a></li>
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<li><a href="#orgb862563">3.9. Headers</a></li>
|
||||
<li><a href="#orgfa37f31">3.10. Low-level functions</a></li>
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<li><a href="#org897192c">3.11. High-level functions</a></li>
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||||
<li><a href="#org74b69d6">3.12. Numerical precision</a></li>
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||||
<li><a href="#org75193f4">3.13. Algorithms</a></li>
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||||
<li><a href="#org5042524">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5b0ea22">3.2. Source code editing</a></li>
|
||||
<li><a href="#org469ff28">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org31a886f">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgb0e798c">3.5. Design of the library</a></li>
|
||||
<li><a href="#org63b172a">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orge00434c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org3dbc31d">3.8. Global state</a></li>
|
||||
<li><a href="#orgd97a07a">3.9. Headers</a></li>
|
||||
<li><a href="#orgc101148">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgb38ca1e">3.11. High-level functions</a></li>
|
||||
<li><a href="#org74f2441">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org34a144c">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgdc086f7" class="outline-2">
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||||
<h2 id="orgdc086f7"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org791dcb3" class="outline-2">
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||||
<h2 id="org791dcb3"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org3d24e90" class="outline-3">
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||||
<h3 id="org3d24e90"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-orge6dc122" class="outline-3">
|
||||
<h3 id="orge6dc122"><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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||||
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||||
<div id="outline-container-orgcc462a1" class="outline-3">
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||||
<h3 id="orgcc462a1"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgb70e0b5" class="outline-3">
|
||||
<h3 id="orgb70e0b5"><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>
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||||
</div>
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||||
|
||||
<div id="outline-container-org162abda" class="outline-2">
|
||||
<h2 id="org162abda"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org4027e0b" class="outline-2">
|
||||
<h2 id="org4027e0b"><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
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||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a0acb1" class="outline-2">
|
||||
<h2 id="org0a0acb1"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org8e3c595" class="outline-2">
|
||||
<h2 id="org8e3c595"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdfe7e52" class="outline-3">
|
||||
<h3 id="orgdfe7e52"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org5042524" class="outline-3">
|
||||
<h3 id="org5042524"><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-orgbf95a83" class="outline-3">
|
||||
<h3 id="orgbf95a83"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org5b0ea22" class="outline-3">
|
||||
<h3 id="org5b0ea22"><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-org49e0268" class="outline-3">
|
||||
<h3 id="org49e0268"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org469ff28" class="outline-3">
|
||||
<h3 id="org469ff28"><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-org57319bb" class="outline-3">
|
||||
<h3 id="org57319bb"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org31a886f" class="outline-3">
|
||||
<h3 id="org31a886f"><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>
|
||||
|
||||
<div id="outline-container-org9aab78d" class="outline-3">
|
||||
<h3 id="org9aab78d"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgb0e798c" class="outline-3">
|
||||
<h3 id="orgb0e798c"><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-org28ec587" class="outline-3">
|
||||
<h3 id="org28ec587"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org63b172a" class="outline-3">
|
||||
<h3 id="org63b172a"><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-orgf36f3d6" class="outline-3">
|
||||
<h3 id="orgf36f3d6"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orge00434c" class="outline-3">
|
||||
<h3 id="orge00434c"><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-orgee68e24" class="outline-3">
|
||||
<h3 id="orgee68e24"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org3dbc31d" class="outline-3">
|
||||
<h3 id="org3dbc31d"><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="org30e66d8">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org0e973e4">=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-orgb862563" class="outline-3">
|
||||
<h3 id="orgb862563"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgd97a07a" class="outline-3">
|
||||
<h3 id="orgd97a07a"><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-orgfa37f31" class="outline-3">
|
||||
<h3 id="orgfa37f31"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgc101148" class="outline-3">
|
||||
<h3 id="orgc101148"><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="#org30e66d8"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org0e973e4"><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-org897192c" class="outline-3">
|
||||
<h3 id="org897192c"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgb38ca1e" class="outline-3">
|
||||
<h3 id="orgb38ca1e"><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-org74b69d6" class="outline-3">
|
||||
<h3 id="org74b69d6"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org74f2441" class="outline-3">
|
||||
<h3 id="org74f2441"><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="#org30e66d8"><code>context</code></a> variable.
|
||||
specified in the <a href="#org0e973e4"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75193f4" class="outline-3">
|
||||
<h3 id="org75193f4"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org34a144c" class="outline-3">
|
||||
<h3 id="org34a144c"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org8f583c1">1. Introduction</a></li>
|
||||
<li><a href="#org84cb176">2. Context</a>
|
||||
<li><a href="#org72d1604">1. Introduction</a></li>
|
||||
<li><a href="#org1ab9358">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6bcdb5">2.1. Constant data</a>
|
||||
<li><a href="#orgceb7024">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org6f6e920">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org4103c28">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org67eca7d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgb724326">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org0d04def">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga4feaa6">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0149bf8">2.1.2. Access functions</a>
|
||||
<li><a href="#org166882e">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org382532b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org27f1aef">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf842033">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org32044a6">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd994fb6">2.2. Computed data</a>
|
||||
<li><a href="#org1fe5f9e">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org2b76433">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org57f92e7">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org7bdcf13">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgcc9ab35">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org88bdaa0">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgbc36b48">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedf94d8">3. Radial part</a>
|
||||
<li><a href="#org67a5257">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org82f5382">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org49910a0">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9a1dce6">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orge8237b0">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga36ec50">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org790f392">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8ff6cc">4. Polynomial part</a>
|
||||
<li><a href="#org8dd718b">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf305a59">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orga5cb19e">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orge21a531">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgc87333c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org238c4d3">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org9975af2">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org6f6674d">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5ba375c">5.2. HPC version</a></li>
|
||||
<li><a href="#org3c7b05e">5.3. Interfaces</a></li>
|
||||
<li><a href="#org76f4b36">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org80903f1">5.2. HPC version</a></li>
|
||||
<li><a href="#org5818f62">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f583c1" class="outline-2">
|
||||
<h2 id="org8f583c1"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org72d1604" class="outline-2">
|
||||
<h2 id="org72d1604"><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-org84cb176" class="outline-2">
|
||||
<h2 id="org84cb176"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org1ab9358" class="outline-2">
|
||||
<h2 id="org1ab9358"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd6bcdb5" class="outline-3">
|
||||
<h3 id="orgd6bcdb5"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgceb7024" class="outline-3">
|
||||
<h3 id="orgceb7024"><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="org678fdc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2446d75" 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="org153aefd"><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="orgf731984"><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="org340ed13"><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="org8771d10"><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-org6f6e920" class="outline-4">
|
||||
<h4 id="org6f6e920"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org4103c28" class="outline-4">
|
||||
<h4 id="org4103c28"><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="#org84cb176">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org1ab9358">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67eca7d" class="outline-5">
|
||||
<h5 id="org67eca7d"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org0d04def" class="outline-5">
|
||||
<h5 id="org0d04def"><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-orgb724326" class="outline-5">
|
||||
<h5 id="orgb724326"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga4feaa6" class="outline-5">
|
||||
<h5 id="orga4feaa6"><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-org0149bf8" class="outline-4">
|
||||
<h4 id="org0149bf8"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org166882e" class="outline-4">
|
||||
<h4 id="org166882e"><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="#org84cb176">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org1ab9358">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org382532b" class="outline-5">
|
||||
<h5 id="org382532b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf842033" class="outline-5">
|
||||
<h5 id="orgf842033"><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-org27f1aef" class="outline-5">
|
||||
<h5 id="org27f1aef"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org32044a6" class="outline-5">
|
||||
<h5 id="org32044a6"><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-orgd994fb6" class="outline-3">
|
||||
<h3 id="orgd994fb6"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org1fe5f9e" class="outline-3">
|
||||
<h3 id="org1fe5f9e"><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-org2b76433" class="outline-4">
|
||||
<h4 id="org2b76433"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgcc9ab35" class="outline-4">
|
||||
<h4 id="orgcc9ab35"><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-org57f92e7" class="outline-4">
|
||||
<h4 id="org57f92e7"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org88bdaa0" class="outline-4">
|
||||
<h4 id="org88bdaa0"><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-org7bdcf13" class="outline-4">
|
||||
<h4 id="org7bdcf13"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgbc36b48" class="outline-4">
|
||||
<h4 id="orgbc36b48"><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="#org49910a0">3.2</a>.
|
||||
See section <a href="#orga36ec50">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1472,7 +1472,7 @@ See section <a href="#org49910a0">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org9a1dce6">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org790f392">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1486,7 +1486,7 @@ evaluated at the current coordinates. See section <a href="#org9a1dce6">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="#org238c4d3">5</a>.
|
||||
See section <a href="#org9975af2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1505,12 +1505,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedf94d8" class="outline-2">
|
||||
<h2 id="orgedf94d8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org67a5257" class="outline-2">
|
||||
<h2 id="org67a5257"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org82f5382" class="outline-3">
|
||||
<h3 id="org82f5382"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orge8237b0" class="outline-3">
|
||||
<h3 id="orge8237b0"><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-org49910a0" class="outline-3">
|
||||
<h3 id="org49910a0"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga36ec50" class="outline-3">
|
||||
<h3 id="orga36ec50"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1201cc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52b71b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1843,10 +1843,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a1dce6" class="outline-3">
|
||||
<h3 id="org9a1dce6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org790f392" class="outline-3">
|
||||
<h3 id="org790f392"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org052e98e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6c905b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2098,8 +2098,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ff6cc" class="outline-2">
|
||||
<h2 id="orgc8ff6cc"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org8dd718b" class="outline-2">
|
||||
<h2 id="org8dd718b"><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-orgf305a59" class="outline-3">
|
||||
<h3 id="orgf305a59"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orge21a531" class="outline-3">
|
||||
<h3 id="orge21a531"><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="org2bdad2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73d5429" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2270,8 +2270,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5cb19e" class="outline-3">
|
||||
<h3 id="orga5cb19e"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgc87333c" class="outline-3">
|
||||
<h3 id="orgc87333c"><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="orgee0e2b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43b1d86" 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-org238c4d3" class="outline-2">
|
||||
<h2 id="org238c4d3"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org9975af2" class="outline-2">
|
||||
<h2 id="org9975af2"><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-org6f6674d" class="outline-3">
|
||||
<h3 id="org6f6674d"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org76f4b36" class="outline-3">
|
||||
<h3 id="org76f4b36"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org2ecb347" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c9e554" 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-org5ba375c" class="outline-3">
|
||||
<h3 id="org5ba375c"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org80903f1" class="outline-3">
|
||||
<h3 id="org80903f1"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="org67e38ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7ec3b8" 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-org3c7b05e" class="outline-3">
|
||||
<h3 id="org3c7b05e"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org5818f62" class="outline-3">
|
||||
<h3 id="org5818f62"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org184902f">-</a></li>
|
||||
<li><a href="#orgcb20c2b">1. Data types</a>
|
||||
<li><a href="#org4a4cca2">-</a></li>
|
||||
<li><a href="#org93a2fab">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfb7cb3">1.1. Vector</a></li>
|
||||
<li><a href="#org4f4a564">1.2. Matrix</a></li>
|
||||
<li><a href="#org0935dc0">1.3. Tensor</a></li>
|
||||
<li><a href="#org5574aa5">1.4. Reshaping</a>
|
||||
<li><a href="#org2cdc461">1.1. Vector</a></li>
|
||||
<li><a href="#org3d9e39a">1.2. Matrix</a></li>
|
||||
<li><a href="#org07ad6cb">1.3. Tensor</a></li>
|
||||
<li><a href="#orgc11aa50">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org067ed5d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf6a0dd2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6ffd6ad">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5efee99">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgbdb397a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org4ceb3d4">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgc42f54c">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org84b9263">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd6f357c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgefb2d2b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd528be4">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org37dd024">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2e91d4">1.5. Access macros</a></li>
|
||||
<li><a href="#org584d953">1.6. Set all elements</a>
|
||||
<li><a href="#org1e7628a">1.5. Access macros</a></li>
|
||||
<li><a href="#org69c6168">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org5b7fd2d">1.6.1. Vector</a></li>
|
||||
<li><a href="#org5f9cb62">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb99bc9d">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgd0d2d47">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4602b29">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgc629227">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7b6f90">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgbd7b100">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd30b52f">2. Matrix operations</a>
|
||||
<li><a href="#org203004d">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org30bae32">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orge934e05">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgdc2868a">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org40caa54">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org37135af">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org28b44f3">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgbce9df0">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb38e476">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org184902f" class="outline-2">
|
||||
<h2 id="org184902f">-</h2>
|
||||
<div class="outline-text-2" id="text-org184902f">
|
||||
<div id="outline-container-org4a4cca2" class="outline-2">
|
||||
<h2 id="org4a4cca2">-</h2>
|
||||
<div class="outline-text-2" id="text-org4a4cca2">
|
||||
<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-orgcb20c2b" class="outline-2">
|
||||
<h2 id="orgcb20c2b"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org93a2fab" class="outline-2">
|
||||
<h2 id="org93a2fab"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcfb7cb3" class="outline-3">
|
||||
<h3 id="orgcfb7cb3"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2cdc461" class="outline-3">
|
||||
<h3 id="org2cdc461"><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-org4f4a564" class="outline-3">
|
||||
<h3 id="org4f4a564"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org3d9e39a" class="outline-3">
|
||||
<h3 id="org3d9e39a"><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-org0935dc0" class="outline-3">
|
||||
<h3 id="org0935dc0"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org07ad6cb" class="outline-3">
|
||||
<h3 id="org07ad6cb"><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-org5574aa5" class="outline-3">
|
||||
<h3 id="org5574aa5"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgc11aa50" class="outline-3">
|
||||
<h3 id="orgc11aa50"><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-org067ed5d" class="outline-4">
|
||||
<h4 id="org067ed5d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgc42f54c" class="outline-4">
|
||||
<h4 id="orgc42f54c"><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-orgf6a0dd2" class="outline-4">
|
||||
<h4 id="orgf6a0dd2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org84b9263" class="outline-4">
|
||||
<h4 id="org84b9263"><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-org6ffd6ad" class="outline-4">
|
||||
<h4 id="org6ffd6ad"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgd6f357c" class="outline-4">
|
||||
<h4 id="orgd6f357c"><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-org5efee99" class="outline-4">
|
||||
<h4 id="org5efee99"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgefb2d2b" class="outline-4">
|
||||
<h4 id="orgefb2d2b"><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-orgbdb397a" class="outline-4">
|
||||
<h4 id="orgbdb397a"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgd528be4" class="outline-4">
|
||||
<h4 id="orgd528be4"><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-org4ceb3d4" class="outline-4">
|
||||
<h4 id="org4ceb3d4"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org37dd024" class="outline-4">
|
||||
<h4 id="org37dd024"><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-orgd2e91d4" class="outline-3">
|
||||
<h3 id="orgd2e91d4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org1e7628a" class="outline-3">
|
||||
<h3 id="org1e7628a"><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-org584d953" class="outline-3">
|
||||
<h3 id="org584d953"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org69c6168" class="outline-3">
|
||||
<h3 id="org69c6168"><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-org5b7fd2d" class="outline-4">
|
||||
<h4 id="org5b7fd2d"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgd0d2d47" class="outline-4">
|
||||
<h4 id="orgd0d2d47"><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-org5f9cb62" class="outline-4">
|
||||
<h4 id="org5f9cb62"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org4602b29" class="outline-4">
|
||||
<h4 id="org4602b29"><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-orgb99bc9d" class="outline-4">
|
||||
<h4 id="orgb99bc9d"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgc629227" class="outline-4">
|
||||
<h4 id="orgc629227"><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-orgf7b6f90" class="outline-3">
|
||||
<h3 id="orgf7b6f90"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgbd7b100" class="outline-3">
|
||||
<h3 id="orgbd7b100"><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-orgd30b52f" class="outline-2">
|
||||
<h2 id="orgd30b52f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org203004d" class="outline-2">
|
||||
<h2 id="org203004d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org30bae32" class="outline-3">
|
||||
<h3 id="org30bae32"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org37135af" class="outline-3">
|
||||
<h3 id="org37135af"><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="orgc53afc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57bb62f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge934e05" class="outline-3">
|
||||
<h3 id="orge934e05"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org28b44f3" class="outline-3">
|
||||
<h3 id="org28b44f3"><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="orgfa9ae25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c4d1c9" 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-orgdc2868a" class="outline-3">
|
||||
<h3 id="orgdc2868a"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgbce9df0" class="outline-3">
|
||||
<h3 id="orgbce9df0"><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="org9614d69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a0a881" 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-org40caa54" class="outline-3">
|
||||
<h3 id="org40caa54"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgb38e476" class="outline-3">
|
||||
<h3 id="orgb38e476"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#orged2c395">1. Context handling</a>
|
||||
<li><a href="#orga4bef86">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8860ec">1.1. Data structure</a></li>
|
||||
<li><a href="#orgffe4aa3">1.2. Creation</a></li>
|
||||
<li><a href="#org86e067d">1.3. Locking</a></li>
|
||||
<li><a href="#org44d3f6f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org26c44a7">1.5. Destroy</a></li>
|
||||
<li><a href="#org5918f0b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf4979f9">1.2. Creation</a></li>
|
||||
<li><a href="#org852631c">1.3. Locking</a></li>
|
||||
<li><a href="#orgb90e0c2">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org522498b">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged2c395" class="outline-2">
|
||||
<h2 id="orged2c395"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orga4bef86" class="outline-2">
|
||||
<h2 id="orga4bef86"><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="org471b056"><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="org79f7492"><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-orgf8860ec" class="outline-3">
|
||||
<h3 id="orgf8860ec"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5918f0b" class="outline-3">
|
||||
<h3 id="org5918f0b"><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="#orgffe4aa3"><code>qmckl_context_create</code></a> <a href="#org26c44a7"><code>qmckl_context_destroy</code></a> and <a href="#org44d3f6f"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgf4979f9"><code>qmckl_context_create</code></a> <a href="#org522498b"><code>qmckl_context_destroy</code></a> and <a href="#orgb90e0c2"><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-orgffe4aa3" class="outline-3">
|
||||
<h3 id="orgffe4aa3"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgf4979f9" class="outline-3">
|
||||
<h3 id="orgf4979f9"><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-org86e067d" class="outline-3">
|
||||
<h3 id="org86e067d"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org852631c" class="outline-3">
|
||||
<h3 id="org852631c"><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-org44d3f6f" class="outline-3">
|
||||
<h3 id="org44d3f6f"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgb90e0c2" class="outline-3">
|
||||
<h3 id="orgb90e0c2"><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-org26c44a7" class="outline-3">
|
||||
<h3 id="org26c44a7"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org522498b" class="outline-3">
|
||||
<h3 id="org522498b"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#orgcf2b307">1. Context</a>
|
||||
<li><a href="#org4c9baba">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org87e6277">1.1. Data structure</a></li>
|
||||
<li><a href="#org84d6865">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc8fa6b6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org42d4207">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1d26969">1.5. Test</a></li>
|
||||
<li><a href="#orgd8fb48d">1.1. Data structure</a></li>
|
||||
<li><a href="#org504e11b">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbc7d25d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb492726">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8b55ef1">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f23dde">2. Computation</a>
|
||||
<li><a href="#org01ccce2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4531152">2.1. Determinant matrix</a>
|
||||
<li><a href="#org2285bd2">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5e1c80">2.1.1. Get</a></li>
|
||||
<li><a href="#org7f81039">2.1.2. Provide</a></li>
|
||||
<li><a href="#org33a7a55">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org14242e2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd74addf">2.1.5. Test</a></li>
|
||||
<li><a href="#org8370b37">2.1.1. Get</a></li>
|
||||
<li><a href="#org24379d7">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd4cc1a6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org6772181">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb504323">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b67468">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org7943131">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgab78c57">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf77ad0e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org338a465">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb58eec3">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4e256aa">2.2.1. Get</a></li>
|
||||
<li><a href="#org658f5d6">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgaec1b2a">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd1879d0">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-orgcf2b307" class="outline-2">
|
||||
<h2 id="orgcf2b307"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4c9baba" class="outline-2">
|
||||
<h2 id="org4c9baba"><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-org87e6277" class="outline-3">
|
||||
<h3 id="org87e6277"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd8fb48d" class="outline-3">
|
||||
<h3 id="orgd8fb48d"><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-org84d6865" class="outline-3">
|
||||
<h3 id="org84d6865"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org504e11b" class="outline-3">
|
||||
<h3 id="org504e11b"><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-orgc8fa6b6" class="outline-3">
|
||||
<h3 id="orgc8fa6b6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbc7d25d" class="outline-3">
|
||||
<h3 id="orgbc7d25d"><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-org42d4207" class="outline-3">
|
||||
<h3 id="org42d4207"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgb492726" class="outline-3">
|
||||
<h3 id="orgb492726"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1d26969" class="outline-3">
|
||||
<h3 id="org1d26969"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8b55ef1" class="outline-3">
|
||||
<h3 id="org8b55ef1"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7f23dde" class="outline-2">
|
||||
<h2 id="org7f23dde"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org01ccce2" class="outline-2">
|
||||
<h2 id="org01ccce2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4531152" class="outline-3">
|
||||
<h3 id="org4531152"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org2285bd2" class="outline-3">
|
||||
<h3 id="org2285bd2"><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-orgd5e1c80" class="outline-4">
|
||||
<h4 id="orgd5e1c80"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8370b37" class="outline-4">
|
||||
<h4 id="org8370b37"><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-org7f81039" class="outline-4">
|
||||
<h4 id="org7f81039"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org24379d7" class="outline-4">
|
||||
<h4 id="org24379d7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33a7a55" class="outline-4">
|
||||
<h4 id="org33a7a55"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd4cc1a6" class="outline-4">
|
||||
<h4 id="orgd4cc1a6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgdb5f7c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb31e45a" 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-org14242e2" class="outline-4">
|
||||
<h4 id="org14242e2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org6772181" class="outline-4">
|
||||
<h4 id="org6772181"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org03dc4c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7509601" 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-orgd74addf" class="outline-4">
|
||||
<h4 id="orgd74addf"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb504323" class="outline-4">
|
||||
<h4 id="orgb504323"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b67468" class="outline-3">
|
||||
<h3 id="org7b67468"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org7943131" class="outline-3">
|
||||
<h3 id="org7943131"><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-orgab78c57" class="outline-4">
|
||||
<h4 id="orgab78c57"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4e256aa" class="outline-4">
|
||||
<h4 id="org4e256aa"><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-orgf77ad0e" class="outline-4">
|
||||
<h4 id="orgf77ad0e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org658f5d6" class="outline-4">
|
||||
<h4 id="org658f5d6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org338a465" class="outline-4">
|
||||
<h4 id="org338a465"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgaec1b2a" class="outline-4">
|
||||
<h4 id="orgaec1b2a"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orge0c97b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71d9c64" 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-orgb58eec3" class="outline-4">
|
||||
<h4 id="orgb58eec3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgd1879d0" class="outline-4">
|
||||
<h4 id="orgd1879d0"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org3595947" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b47ae1" 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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org1c0d7d0">1. Squared distance</a>
|
||||
<li><a href="#org2c3ee3f">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5724403">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgbf550a0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org37419bd">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgcbcd601">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26f951b">2. Distance</a>
|
||||
<li><a href="#orgbecc2fb">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org21500a4">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org6fd527a">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org60471d4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge5b7ec0">2.1.2. C header</a></li>
|
||||
<li><a href="#org9d12f39">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc1be09d">2.1.4. Performance</a></li>
|
||||
<li><a href="#org2766115">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org812a5fe">2.1.2. C header</a></li>
|
||||
<li><a href="#org1c6747f">2.1.3. Source</a></li>
|
||||
<li><a href="#orgdbb62ac">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f4ca53">3. Rescaled Distance</a>
|
||||
<li><a href="#org4b01a48">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1adc9c2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org1b96941">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge01149f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5d3bed4">3.1.2. C header</a></li>
|
||||
<li><a href="#org18f762c">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf121116">3.1.4. Performance</a></li>
|
||||
<li><a href="#org5604301">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7834a02">3.1.2. C header</a></li>
|
||||
<li><a href="#org0e075aa">3.1.3. Source</a></li>
|
||||
<li><a href="#org04e8b91">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2af4ec9">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgd3f8998">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7c8e1a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org43a4e5f">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c0d7d0" class="outline-2">
|
||||
<h2 id="org1c0d7d0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org2c3ee3f" class="outline-2">
|
||||
<h2 id="org2c3ee3f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5724403" class="outline-3">
|
||||
<h3 id="org5724403"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgbf550a0" class="outline-3">
|
||||
<h3 id="orgbf550a0"><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="org1f5a65a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a07b5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37419bd" class="outline-4">
|
||||
<h4 id="org37419bd"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgcbcd601" class="outline-4">
|
||||
<h4 id="orgcbcd601"><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-org26f951b" class="outline-2">
|
||||
<h2 id="org26f951b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgbecc2fb" class="outline-2">
|
||||
<h2 id="orgbecc2fb"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org21500a4" class="outline-3">
|
||||
<h3 id="org21500a4"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org6fd527a" class="outline-3">
|
||||
<h3 id="org6fd527a"><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="org28db42d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08bd24d" 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-org60471d4" class="outline-4">
|
||||
<h4 id="org60471d4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2766115" class="outline-4">
|
||||
<h4 id="org2766115"><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-orge5b7ec0" class="outline-4">
|
||||
<h4 id="orge5b7ec0"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org812a5fe" class="outline-4">
|
||||
<h4 id="org812a5fe"><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-org9d12f39" class="outline-4">
|
||||
<h4 id="org9d12f39"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org1c6747f" class="outline-4">
|
||||
<h4 id="org1c6747f"><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-orgc1be09d" class="outline-4">
|
||||
<h4 id="orgc1be09d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdbb62ac" class="outline-4">
|
||||
<h4 id="orgdbb62ac"><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-org0f4ca53" class="outline-2">
|
||||
<h2 id="org0f4ca53"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org4b01a48" class="outline-2">
|
||||
<h2 id="org4b01a48"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1adc9c2" class="outline-3">
|
||||
<h3 id="org1adc9c2"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org1b96941" class="outline-3">
|
||||
<h3 id="org1b96941"><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="org472b6f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org409ad58" 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-orge01149f" class="outline-4">
|
||||
<h4 id="orge01149f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5604301" class="outline-4">
|
||||
<h4 id="org5604301"><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-org5d3bed4" class="outline-4">
|
||||
<h4 id="org5d3bed4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7834a02" class="outline-4">
|
||||
<h4 id="org7834a02"><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-org18f762c" class="outline-4">
|
||||
<h4 id="org18f762c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0e075aa" class="outline-4">
|
||||
<h4 id="org0e075aa"><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-orgf121116" class="outline-4">
|
||||
<h4 id="orgf121116"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org04e8b91" class="outline-4">
|
||||
<h4 id="org04e8b91"><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-org2af4ec9" class="outline-2">
|
||||
<h2 id="org2af4ec9"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgd3f8998" class="outline-2">
|
||||
<h2 id="orgd3f8998"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc7c8e1a" class="outline-3">
|
||||
<h3 id="orgc7c8e1a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org43a4e5f" class="outline-3">
|
||||
<h3 id="org43a4e5f"><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="org26e787d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f89c6c" 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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org5baa222">1. Context</a>
|
||||
<li><a href="#org7e85cdb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6bc7b43">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdcd7fe5">1.2. Access functions</a>
|
||||
<li><a href="#orge521a36">1.1. Data structure</a></li>
|
||||
<li><a href="#org07e6f08">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org874ed5e">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org076cef2">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc387d1a">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org6c0cdc7">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3a89f67">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org43a0168">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org8346cd0">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org4a19476">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a88915">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9b7bdae">1.4. Test</a></li>
|
||||
<li><a href="#org3ebbf0b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org931b637">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fce346">2. Computation</a>
|
||||
<li><a href="#orge2c16e2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org656e1e9">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgb25155d">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc55789d">2.1.1. Get</a></li>
|
||||
<li><a href="#org1acc24c">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgacba5c9">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd79a264">2.1.1. Get</a></li>
|
||||
<li><a href="#org9fd024a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgaae25bd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org362a5a9">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgb79c393">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf4db3f">2.2.1. Get</a></li>
|
||||
<li><a href="#orge984399">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd8fe298">2.2.3. Test</a></li>
|
||||
<li><a href="#org5fe9ce2">2.2.1. Get</a></li>
|
||||
<li><a href="#org2ce7db9">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb349b59">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org841fa90">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgec06eb4">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orge80d4cc">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd8629f9">2.3.2. Compute</a></li>
|
||||
<li><a href="#org27fb37b">2.3.3. Test</a></li>
|
||||
<li><a href="#org071c3c0">2.3.1. Get</a></li>
|
||||
<li><a href="#org482232b">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge1ac6f5">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59ac6e8">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orge498e59">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org02f1fba">2.4.1. Get</a></li>
|
||||
<li><a href="#org0829549">2.4.2. Compute</a></li>
|
||||
<li><a href="#org8e3489e">2.4.3. Test</a></li>
|
||||
<li><a href="#org6aeca74">2.4.1. Get</a></li>
|
||||
<li><a href="#org870a48f">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgf11385f">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4b71f8">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org78d676e">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org831b529">2.5.1. Get</a></li>
|
||||
<li><a href="#org08b7efd">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga493962">2.5.3. Test</a></li>
|
||||
<li><a href="#orgcc11bec">2.5.1. Get</a></li>
|
||||
<li><a href="#orge34bbfb">2.5.2. Compute</a></li>
|
||||
<li><a href="#org8f6678a">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb25eac">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgf7e686d">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2acd85f">2.6.1. Get</a></li>
|
||||
<li><a href="#org2b653af">2.6.2. Compute</a></li>
|
||||
<li><a href="#org86fb7c8">2.6.3. Test</a></li>
|
||||
<li><a href="#orgc7941f4">2.6.1. Get</a></li>
|
||||
<li><a href="#orge564cba">2.6.2. Compute</a></li>
|
||||
<li><a href="#org7ef9f69">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4405a75">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org789ea3c">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7d5ad0">2.7.1. Get</a></li>
|
||||
<li><a href="#org3cfe869">2.7.2. Compute</a></li>
|
||||
<li><a href="#org322f7ff">2.7.3. Test</a></li>
|
||||
<li><a href="#org9f2fc4d">2.7.1. Get</a></li>
|
||||
<li><a href="#org4d69c95">2.7.2. Compute</a></li>
|
||||
<li><a href="#org3e3551c">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org467574c">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org633a03c">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2418be2">2.8.1. Get</a></li>
|
||||
<li><a href="#org34ba43e">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgd6ad521">2.8.3. Test</a></li>
|
||||
<li><a href="#org539e863">2.8.1. Get</a></li>
|
||||
<li><a href="#orgd45f01f">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgeed063f">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd5e851">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org7d10899">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5baa222" class="outline-2">
|
||||
<h2 id="org5baa222"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7e85cdb" class="outline-2">
|
||||
<h2 id="org7e85cdb"><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-org6bc7b43" class="outline-3">
|
||||
<h3 id="org6bc7b43"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge521a36" class="outline-3">
|
||||
<h3 id="orge521a36"><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-orgdcd7fe5" class="outline-3">
|
||||
<h3 id="orgdcd7fe5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org07e6f08" class="outline-3">
|
||||
<h3 id="org07e6f08"><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-org874ed5e" class="outline-4">
|
||||
<h4 id="org874ed5e"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3a89f67" class="outline-4">
|
||||
<h4 id="org3a89f67"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org076cef2" class="outline-4">
|
||||
<h4 id="org076cef2"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org43a0168" class="outline-4">
|
||||
<h4 id="org43a0168"><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-orgc387d1a" class="outline-4">
|
||||
<h4 id="orgc387d1a"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org8346cd0" class="outline-4">
|
||||
<h4 id="org8346cd0"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c0cdc7" class="outline-4">
|
||||
<h4 id="org6c0cdc7"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org4a19476" class="outline-4">
|
||||
<h4 id="org4a19476"><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-org1a88915" class="outline-3">
|
||||
<h3 id="org1a88915"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3ebbf0b" class="outline-3">
|
||||
<h3 id="org3ebbf0b"><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-org9b7bdae" class="outline-3">
|
||||
<h3 id="org9b7bdae"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org931b637" class="outline-3">
|
||||
<h3 id="org931b637"><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-org6fce346" class="outline-2">
|
||||
<h2 id="org6fce346"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge2c16e2" class="outline-2">
|
||||
<h2 id="orge2c16e2"><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-org656e1e9" class="outline-3">
|
||||
<h3 id="org656e1e9"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgb25155d" class="outline-3">
|
||||
<h3 id="orgb25155d"><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-orgc55789d" class="outline-4">
|
||||
<h4 id="orgc55789d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd79a264" class="outline-4">
|
||||
<h4 id="orgd79a264"><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-org1acc24c" class="outline-4">
|
||||
<h4 id="org1acc24c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9fd024a" class="outline-4">
|
||||
<h4 id="org9fd024a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgaf28968" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf8fb11" 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-orgacba5c9" class="outline-4">
|
||||
<h4 id="orgacba5c9"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgaae25bd" class="outline-4">
|
||||
<h4 id="orgaae25bd"><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-org362a5a9" class="outline-3">
|
||||
<h3 id="org362a5a9"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgb79c393" class="outline-3">
|
||||
<h3 id="orgb79c393"><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-orgbf4db3f" class="outline-4">
|
||||
<h4 id="orgbf4db3f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5fe9ce2" class="outline-4">
|
||||
<h4 id="org5fe9ce2"><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-orge984399" class="outline-4">
|
||||
<h4 id="orge984399"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ce7db9" class="outline-4">
|
||||
<h4 id="org2ce7db9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgda48061" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff88df8" 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-orgd8fe298" class="outline-4">
|
||||
<h4 id="orgd8fe298"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb349b59" class="outline-4">
|
||||
<h4 id="orgb349b59"><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-org841fa90" class="outline-3">
|
||||
<h3 id="org841fa90"><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-orgec06eb4" class="outline-3">
|
||||
<h3 id="orgec06eb4"><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-orge80d4cc" class="outline-4">
|
||||
<h4 id="orge80d4cc"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org071c3c0" class="outline-4">
|
||||
<h4 id="org071c3c0"><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-orgd8629f9" class="outline-4">
|
||||
<h4 id="orgd8629f9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org482232b" class="outline-4">
|
||||
<h4 id="org482232b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org577df5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2c30a7" 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-org27fb37b" class="outline-4">
|
||||
<h4 id="org27fb37b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge1ac6f5" class="outline-4">
|
||||
<h4 id="orge1ac6f5"><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-org59ac6e8" class="outline-3">
|
||||
<h3 id="org59ac6e8"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orge498e59" class="outline-3">
|
||||
<h3 id="orge498e59"><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-org02f1fba" class="outline-4">
|
||||
<h4 id="org02f1fba"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6aeca74" class="outline-4">
|
||||
<h4 id="org6aeca74"><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-org0829549" class="outline-4">
|
||||
<h4 id="org0829549"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org870a48f" class="outline-4">
|
||||
<h4 id="org870a48f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgce12f3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f35541" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e3489e" class="outline-4">
|
||||
<h4 id="org8e3489e"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgf11385f" class="outline-4">
|
||||
<h4 id="orgf11385f"><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-orge4b71f8" class="outline-3">
|
||||
<h3 id="orge4b71f8"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org78d676e" class="outline-3">
|
||||
<h3 id="org78d676e"><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-org831b529" class="outline-4">
|
||||
<h4 id="org831b529"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc11bec" class="outline-4">
|
||||
<h4 id="orgcc11bec"><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-org08b7efd" class="outline-4">
|
||||
<h4 id="org08b7efd"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orge34bbfb" class="outline-4">
|
||||
<h4 id="orge34bbfb"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgeb8092c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga354548" 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-orga493962" class="outline-4">
|
||||
<h4 id="orga493962"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org8f6678a" class="outline-4">
|
||||
<h4 id="org8f6678a"><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-orgcb25eac" class="outline-3">
|
||||
<h3 id="orgcb25eac"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgf7e686d" class="outline-3">
|
||||
<h3 id="orgf7e686d"><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-org2acd85f" class="outline-4">
|
||||
<h4 id="org2acd85f"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgc7941f4" class="outline-4">
|
||||
<h4 id="orgc7941f4"><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-org2b653af" class="outline-4">
|
||||
<h4 id="org2b653af"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orge564cba" class="outline-4">
|
||||
<h4 id="orge564cba"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org4c5baff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb4ad0db" 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-org86fb7c8" class="outline-4">
|
||||
<h4 id="org86fb7c8"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org7ef9f69" class="outline-4">
|
||||
<h4 id="org7ef9f69"><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-org4405a75" class="outline-3">
|
||||
<h3 id="org4405a75"><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-org789ea3c" class="outline-3">
|
||||
<h3 id="org789ea3c"><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-orgb7d5ad0" class="outline-4">
|
||||
<h4 id="orgb7d5ad0"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org9f2fc4d" class="outline-4">
|
||||
<h4 id="org9f2fc4d"><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-org3cfe869" class="outline-4">
|
||||
<h4 id="org3cfe869"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org4d69c95" class="outline-4">
|
||||
<h4 id="org4d69c95"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org40db32e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf0459f" 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-org322f7ff" class="outline-4">
|
||||
<h4 id="org322f7ff"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org3e3551c" class="outline-4">
|
||||
<h4 id="org3e3551c"><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-org467574c" class="outline-3">
|
||||
<h3 id="org467574c"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org633a03c" class="outline-3">
|
||||
<h3 id="org633a03c"><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-org2418be2" class="outline-4">
|
||||
<h4 id="org2418be2"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org539e863" class="outline-4">
|
||||
<h4 id="org539e863"><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-org34ba43e" class="outline-4">
|
||||
<h4 id="org34ba43e"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd45f01f" class="outline-4">
|
||||
<h4 id="orgd45f01f"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org3e1096d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd04ce13" 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-orgd6ad521" class="outline-4">
|
||||
<h4 id="orgd6ad521"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgeed063f" class="outline-4">
|
||||
<h4 id="orgeed063f"><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-orgbd5e851" class="outline-3">
|
||||
<h3 id="orgbd5e851"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org7d10899" class="outline-3">
|
||||
<h3 id="org7d10899"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org977fbb8">-</a></li>
|
||||
<li><a href="#orgdd9256e">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc18ade0">2. Data structure in context</a></li>
|
||||
<li><a href="#org07e0bb7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org88ff5e0">4. Get the error</a></li>
|
||||
<li><a href="#org0bc7314">5. Failing</a></li>
|
||||
<li><a href="#orga6d6e9e">-</a></li>
|
||||
<li><a href="#orge9c6095">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd7f07cd">2. Data structure in context</a></li>
|
||||
<li><a href="#org201c4f9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5b8706a">4. Get the error</a></li>
|
||||
<li><a href="#orgd58cc6c">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org977fbb8" class="outline-2">
|
||||
<h2 id="org977fbb8">-</h2>
|
||||
<div class="outline-text-2" id="text-org977fbb8">
|
||||
<div id="outline-container-orga6d6e9e" class="outline-2">
|
||||
<h2 id="orga6d6e9e">-</h2>
|
||||
<div class="outline-text-2" id="text-orga6d6e9e">
|
||||
<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="orgcfb16ac"><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="org51146cc"><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="orge70dfc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ec7040" 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-orgdd9256e" class="outline-2">
|
||||
<h2 id="orgdd9256e"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orge9c6095" class="outline-2">
|
||||
<h2 id="orge9c6095"><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-orgc18ade0" class="outline-2">
|
||||
<h2 id="orgc18ade0"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgd7f07cd" class="outline-2">
|
||||
<h2 id="orgd7f07cd"><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-org07e0bb7" class="outline-2">
|
||||
<h2 id="org07e0bb7"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org201c4f9" class="outline-2">
|
||||
<h2 id="org201c4f9"><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-org88ff5e0" class="outline-2">
|
||||
<h2 id="org88ff5e0"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org5b8706a" class="outline-2">
|
||||
<h2 id="org5b8706a"><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-org0bc7314" class="outline-2">
|
||||
<h2 id="org0bc7314"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgd58cc6c" class="outline-2">
|
||||
<h2 id="orgd58cc6c"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org950ed9f">1. Introduction</a></li>
|
||||
<li><a href="#orgf0f24ba">2. Context</a>
|
||||
<li><a href="#orga52f8a0">1. Introduction</a></li>
|
||||
<li><a href="#orgc9e8b05">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org106c964">2.1. Data structure</a></li>
|
||||
<li><a href="#org67d3e52">2.2. Access functions</a></li>
|
||||
<li><a href="#org150f8e7">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org6426c9a">2.4. Test</a></li>
|
||||
<li><a href="#orgdf75f7b">2.1. Data structure</a></li>
|
||||
<li><a href="#orgd2adc4b">2.2. Access functions</a></li>
|
||||
<li><a href="#org09145cc">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org82cb621">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org511c8a8">3. Computation</a>
|
||||
<li><a href="#org48863d0">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7e429c3">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgb3e36d9">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0c101aa">3.1.1. Get</a></li>
|
||||
<li><a href="#org7eb9a41">3.1.2. Compute</a></li>
|
||||
<li><a href="#orgf427190">3.1.3. Test</a></li>
|
||||
<li><a href="#org71ce541">3.1.1. Get</a></li>
|
||||
<li><a href="#org54684a2">3.1.2. Compute</a></li>
|
||||
<li><a href="#org2c0b0b5">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06ca38b">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgd2c6489">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org69a75cf">3.2.1. Get</a></li>
|
||||
<li><a href="#orgffec99e">3.2.2. Compute</a></li>
|
||||
<li><a href="#orged24fe5">3.2.3. Test</a></li>
|
||||
<li><a href="#org552b1d5">3.2.1. Get</a></li>
|
||||
<li><a href="#org38c0b06">3.2.2. Compute</a></li>
|
||||
<li><a href="#org7f271a6">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2f9be1">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org01b595c">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org8d4b79d">3.3.1. Get</a></li>
|
||||
<li><a href="#org5a3760a">3.3.2. Compute</a></li>
|
||||
<li><a href="#org3b02a52">3.3.3. Test</a></li>
|
||||
<li><a href="#orgab0ca0a">3.3.1. Get</a></li>
|
||||
<li><a href="#org3603a34">3.3.2. Compute</a></li>
|
||||
<li><a href="#orge2b87a3">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge17c511">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orge5ecf36">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9430b35">3.4.1. Get</a></li>
|
||||
<li><a href="#org9e3ff29">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgd9fe696">3.4.3. Test</a></li>
|
||||
<li><a href="#orgde29cf1">3.4.1. Get</a></li>
|
||||
<li><a href="#org5810230">3.4.2. Compute</a></li>
|
||||
<li><a href="#orga22b9dc">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37a47b0">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org8e32f04">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3703c95">3.5.1. Get</a></li>
|
||||
<li><a href="#orgaa3747b">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgdefb744">3.5.3. Test</a></li>
|
||||
<li><a href="#org67c69b4">3.5.1. Get</a></li>
|
||||
<li><a href="#orgd81edae">3.5.2. Compute</a></li>
|
||||
<li><a href="#orga5c5bfb">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ec4c76">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org31be19c">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2134bc">3.6.1. Get</a></li>
|
||||
<li><a href="#org4aeb1a8">3.6.2. Compute</a></li>
|
||||
<li><a href="#org8c033de">3.6.3. Test</a></li>
|
||||
<li><a href="#org259b988">3.6.1. Get</a></li>
|
||||
<li><a href="#orgfdba7fa">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgb700eca">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcd9c80">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orga4d464a">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf812063">3.7.1. Get</a></li>
|
||||
<li><a href="#orgeed7964">3.7.2. Compute</a></li>
|
||||
<li><a href="#org44815b1">3.7.3. Test</a></li>
|
||||
<li><a href="#org2297b04">3.7.1. Get</a></li>
|
||||
<li><a href="#org1a7afcf">3.7.2. Compute</a></li>
|
||||
<li><a href="#org738e1b8">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc32b66">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orga923134">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org82daf42">3.8.1. Get</a></li>
|
||||
<li><a href="#org4150bb3">3.8.2. Compute</a></li>
|
||||
<li><a href="#org3793de2">3.8.3. Test</a></li>
|
||||
<li><a href="#org1595d6c">3.8.1. Get</a></li>
|
||||
<li><a href="#orgbce240c">3.8.2. Compute</a></li>
|
||||
<li><a href="#org76c2175">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77c0bca">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgd091edf">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org7a65dad">3.9.1. Get</a></li>
|
||||
<li><a href="#orgb791ddd">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgd298688">3.9.3. Test</a></li>
|
||||
<li><a href="#org0da2347">3.9.1. Get</a></li>
|
||||
<li><a href="#org08efa3b">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgf238071">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6294fae">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgf6a65ae">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4744991">3.10.1. Get</a></li>
|
||||
<li><a href="#org8641b43">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgfac7d97">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgb4c231a">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org400c327">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org9510778">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org6e08722">3.10.7. Test</a></li>
|
||||
<li><a href="#org3ac6d89">3.10.1. Get</a></li>
|
||||
<li><a href="#org5cbcf34">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgfc0a992">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org543eed0">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgcf4b879">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgfea597a">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgbc7611f">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1b538b">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgf1dae01">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3c06c3b">3.11.1. Get</a></li>
|
||||
<li><a href="#org0898bc7">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgf524f71">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgacbaaa4">3.11.4. Test</a></li>
|
||||
<li><a href="#org7474c0d">3.11.1. Get</a></li>
|
||||
<li><a href="#org08f8e4c">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orga14816d">3.11.3. Compute</a></li>
|
||||
<li><a href="#org1a0cc36">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb11427e">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgeff3ca0">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org5fcc3ad">3.12.1. Get</a></li>
|
||||
<li><a href="#orga7c8ffc">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org9da8fef">3.12.3. Compute</a></li>
|
||||
<li><a href="#orge156337">3.12.4. Test</a></li>
|
||||
<li><a href="#org09f4378">3.12.1. Get</a></li>
|
||||
<li><a href="#orgcafa91c">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org48637ec">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgff38bde">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-org950ed9f" class="outline-2">
|
||||
<h2 id="org950ed9f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orga52f8a0" class="outline-2">
|
||||
<h2 id="orga52f8a0"><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-orgf0f24ba" class="outline-2">
|
||||
<h2 id="orgf0f24ba"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgc9e8b05" class="outline-2">
|
||||
<h2 id="orgc9e8b05"><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="org8e58a76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge26c3e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org106c964" class="outline-3">
|
||||
<h3 id="org106c964"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdf75f7b" class="outline-3">
|
||||
<h3 id="orgdf75f7b"><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-org67d3e52" class="outline-3">
|
||||
<h3 id="org67d3e52"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd2adc4b" class="outline-3">
|
||||
<h3 id="orgd2adc4b"><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-org150f8e7" class="outline-3">
|
||||
<h3 id="org150f8e7"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org09145cc" class="outline-3">
|
||||
<h3 id="org09145cc"><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-org6426c9a" class="outline-3">
|
||||
<h3 id="org6426c9a"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org82cb621" class="outline-3">
|
||||
<h3 id="org82cb621"><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-org511c8a8" class="outline-2">
|
||||
<h2 id="org511c8a8"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org48863d0" class="outline-2">
|
||||
<h2 id="org48863d0"><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-org7e429c3" class="outline-3">
|
||||
<h3 id="org7e429c3"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgb3e36d9" class="outline-3">
|
||||
<h3 id="orgb3e36d9"><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-org0c101aa" class="outline-4">
|
||||
<h4 id="org0c101aa"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org71ce541" class="outline-4">
|
||||
<h4 id="org71ce541"><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-org7eb9a41" class="outline-4">
|
||||
<h4 id="org7eb9a41"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org54684a2" class="outline-4">
|
||||
<h4 id="org54684a2"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgc6ffd61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f977bf" 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-orgf427190" class="outline-4">
|
||||
<h4 id="orgf427190"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2c0b0b5" class="outline-4">
|
||||
<h4 id="org2c0b0b5"><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-org06ca38b" class="outline-3">
|
||||
<h3 id="org06ca38b"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgd2c6489" class="outline-3">
|
||||
<h3 id="orgd2c6489"><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-org69a75cf" class="outline-4">
|
||||
<h4 id="org69a75cf"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org552b1d5" class="outline-4">
|
||||
<h4 id="org552b1d5"><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-orgffec99e" class="outline-4">
|
||||
<h4 id="orgffec99e"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org38c0b06" class="outline-4">
|
||||
<h4 id="org38c0b06"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org138c139" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4a370a" 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-orged24fe5" class="outline-4">
|
||||
<h4 id="orged24fe5"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7f271a6" class="outline-4">
|
||||
<h4 id="org7f271a6"><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-orge2f9be1" class="outline-3">
|
||||
<h3 id="orge2f9be1"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org01b595c" class="outline-3">
|
||||
<h3 id="org01b595c"><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-org8d4b79d" class="outline-4">
|
||||
<h4 id="org8d4b79d"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgab0ca0a" class="outline-4">
|
||||
<h4 id="orgab0ca0a"><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-org5a3760a" class="outline-4">
|
||||
<h4 id="org5a3760a"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org3603a34" class="outline-4">
|
||||
<h4 id="org3603a34"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgbd9c69d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4efb4d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3b02a52" class="outline-4">
|
||||
<h4 id="org3b02a52"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge2b87a3" class="outline-4">
|
||||
<h4 id="orge2b87a3"><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-orge17c511" class="outline-3">
|
||||
<h3 id="orge17c511"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orge5ecf36" class="outline-3">
|
||||
<h3 id="orge5ecf36"><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-org9430b35" class="outline-4">
|
||||
<h4 id="org9430b35"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgde29cf1" class="outline-4">
|
||||
<h4 id="orgde29cf1"><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-org9e3ff29" class="outline-4">
|
||||
<h4 id="org9e3ff29"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org5810230" class="outline-4">
|
||||
<h4 id="org5810230"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org65a7248" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7158692" 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-orgd9fe696" class="outline-4">
|
||||
<h4 id="orgd9fe696"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga22b9dc" class="outline-4">
|
||||
<h4 id="orga22b9dc"><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-org37a47b0" class="outline-3">
|
||||
<h3 id="org37a47b0"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org8e32f04" class="outline-3">
|
||||
<h3 id="org8e32f04"><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-org3703c95" class="outline-4">
|
||||
<h4 id="org3703c95"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org67c69b4" class="outline-4">
|
||||
<h4 id="org67c69b4"><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-orgaa3747b" class="outline-4">
|
||||
<h4 id="orgaa3747b"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd81edae" class="outline-4">
|
||||
<h4 id="orgd81edae"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgad7395d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91cb6ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdefb744" class="outline-4">
|
||||
<h4 id="orgdefb744"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orga5c5bfb" class="outline-4">
|
||||
<h4 id="orga5c5bfb"><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-org0ec4c76" class="outline-3">
|
||||
<h3 id="org0ec4c76"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org31be19c" class="outline-3">
|
||||
<h3 id="org31be19c"><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-orgb2134bc" class="outline-4">
|
||||
<h4 id="orgb2134bc"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org259b988" class="outline-4">
|
||||
<h4 id="org259b988"><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-org4aeb1a8" class="outline-4">
|
||||
<h4 id="org4aeb1a8"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfdba7fa" class="outline-4">
|
||||
<h4 id="orgfdba7fa"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org7e98c95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02fca42" 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-org8c033de" class="outline-4">
|
||||
<h4 id="org8c033de"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgb700eca" class="outline-4">
|
||||
<h4 id="orgb700eca"><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-orgdcd9c80" class="outline-3">
|
||||
<h3 id="orgdcd9c80"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orga4d464a" class="outline-3">
|
||||
<h3 id="orga4d464a"><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-orgf812063" class="outline-4">
|
||||
<h4 id="orgf812063"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org2297b04" class="outline-4">
|
||||
<h4 id="org2297b04"><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-orgeed7964" class="outline-4">
|
||||
<h4 id="orgeed7964"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org1a7afcf" class="outline-4">
|
||||
<h4 id="org1a7afcf"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org5485d67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org203db74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org44815b1" class="outline-4">
|
||||
<h4 id="org44815b1"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org738e1b8" class="outline-4">
|
||||
<h4 id="org738e1b8"><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-orgcc32b66" class="outline-3">
|
||||
<h3 id="orgcc32b66"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orga923134" class="outline-3">
|
||||
<h3 id="orga923134"><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-org82daf42" class="outline-4">
|
||||
<h4 id="org82daf42"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org1595d6c" class="outline-4">
|
||||
<h4 id="org1595d6c"><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-org4150bb3" class="outline-4">
|
||||
<h4 id="org4150bb3"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbce240c" class="outline-4">
|
||||
<h4 id="orgbce240c"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org25d5490" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a39b78" 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-org3793de2" class="outline-4">
|
||||
<h4 id="org3793de2"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org76c2175" class="outline-4">
|
||||
<h4 id="org76c2175"><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-org77c0bca" class="outline-3">
|
||||
<h3 id="org77c0bca"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgd091edf" class="outline-3">
|
||||
<h3 id="orgd091edf"><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-org7a65dad" class="outline-4">
|
||||
<h4 id="org7a65dad"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org0da2347" class="outline-4">
|
||||
<h4 id="org0da2347"><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-orgb791ddd" class="outline-4">
|
||||
<h4 id="orgb791ddd"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org08efa3b" class="outline-4">
|
||||
<h4 id="org08efa3b"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orga595446" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4be121" 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-orgd298688" class="outline-4">
|
||||
<h4 id="orgd298688"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgf238071" class="outline-4">
|
||||
<h4 id="orgf238071"><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-org6294fae" class="outline-3">
|
||||
<h3 id="org6294fae"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgf6a65ae" class="outline-3">
|
||||
<h3 id="orgf6a65ae"><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-org4744991" class="outline-4">
|
||||
<h4 id="org4744991"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org3ac6d89" class="outline-4">
|
||||
<h4 id="org3ac6d89"><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-org8641b43" class="outline-4">
|
||||
<h4 id="org8641b43"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org5cbcf34" class="outline-4">
|
||||
<h4 id="org5cbcf34"><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="orgc5477ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83937db" 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-orgfac7d97" class="outline-4">
|
||||
<h4 id="orgfac7d97"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgfc0a992" class="outline-4">
|
||||
<h4 id="orgfc0a992"><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="org3a70f9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2a0232" 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-orgb4c231a" class="outline-4">
|
||||
<h4 id="orgb4c231a"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org543eed0" class="outline-4">
|
||||
<h4 id="org543eed0"><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="org9dbce75" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b0cb1b" 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-org400c327" class="outline-4">
|
||||
<h4 id="org400c327"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgcf4b879" class="outline-4">
|
||||
<h4 id="orgcf4b879"><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="orga1b844b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcd53c0" 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-org9510778" class="outline-4">
|
||||
<h4 id="org9510778"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgfea597a" class="outline-4">
|
||||
<h4 id="orgfea597a"><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="orgce7dd74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org429e4ee" 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-org6e08722" class="outline-4">
|
||||
<h4 id="org6e08722"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-orgbc7611f" class="outline-4">
|
||||
<h4 id="orgbc7611f"><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-orgd1b538b" class="outline-3">
|
||||
<h3 id="orgd1b538b"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgf1dae01" class="outline-3">
|
||||
<h3 id="orgf1dae01"><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-org3c06c3b" class="outline-4">
|
||||
<h4 id="org3c06c3b"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org7474c0d" class="outline-4">
|
||||
<h4 id="org7474c0d"><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-org0898bc7" class="outline-4">
|
||||
<h4 id="org0898bc7"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org08f8e4c" class="outline-4">
|
||||
<h4 id="org08f8e4c"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org8f2f737" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f98122" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf524f71" class="outline-4">
|
||||
<h4 id="orgf524f71"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orga14816d" class="outline-4">
|
||||
<h4 id="orga14816d"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org29b73c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgafe91e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacbaaa4" class="outline-4">
|
||||
<h4 id="orgacbaaa4"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org1a0cc36" class="outline-4">
|
||||
<h4 id="org1a0cc36"><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-orgb11427e" class="outline-3">
|
||||
<h3 id="orgb11427e"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgeff3ca0" class="outline-3">
|
||||
<h3 id="orgeff3ca0"><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-org5fcc3ad" class="outline-4">
|
||||
<h4 id="org5fcc3ad"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org09f4378" class="outline-4">
|
||||
<h4 id="org09f4378"><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-orga7c8ffc" class="outline-4">
|
||||
<h4 id="orga7c8ffc"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgcafa91c" class="outline-4">
|
||||
<h4 id="orgcafa91c"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orgd1ef439" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb28fcfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9da8fef" class="outline-4">
|
||||
<h4 id="org9da8fef"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org48637ec" class="outline-4">
|
||||
<h4 id="org48637ec"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org7428f41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org376d624" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge156337" class="outline-4">
|
||||
<h4 id="orge156337"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orgff38bde" class="outline-4">
|
||||
<h4 id="orgff38bde"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org6994c3d">1. Context</a>
|
||||
<li><a href="#orga831516">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5a6f464">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdca60a5">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc07fccf">2. Computation</a>
|
||||
<li><a href="#org148ef9d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga7c2ca0">2.1. Kinetic energy</a>
|
||||
<li><a href="#org1407a7b">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga79c04a">2.1.1. Get</a></li>
|
||||
<li><a href="#orge3efb0c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd853846">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5e2a2d6">2.1.4. Test</a></li>
|
||||
<li><a href="#org7173429">2.1.1. Get</a></li>
|
||||
<li><a href="#org02d01bd">2.1.2. Provide</a></li>
|
||||
<li><a href="#org291b3fd">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orge219c95">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org903480e">2.2. Potential energy</a>
|
||||
<li><a href="#orgf832d4d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga235789">2.2.1. Get</a></li>
|
||||
<li><a href="#org32bdc6e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc6f0dee">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org3e5cc04">2.2.4. Test</a></li>
|
||||
<li><a href="#org0e1dbfb">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd8e62f5">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd86b404">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6b5a541">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd02d3a2">2.3. Local energy</a>
|
||||
<li><a href="#org49278cd">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgde3998a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc840d56">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4b208c3">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd04124d">2.3.4. Test</a></li>
|
||||
<li><a href="#org7330efd">2.3.1. Get</a></li>
|
||||
<li><a href="#org598bc3a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2714303">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgf56d7aa">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3268b09">2.4. Drift vector</a>
|
||||
<li><a href="#org4e88d75">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org9dd1cb2">2.4.1. Get</a></li>
|
||||
<li><a href="#org54080bf">2.4.2. Provide</a></li>
|
||||
<li><a href="#org568ef88">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgdaecb42">2.4.4. Test</a></li>
|
||||
<li><a href="#org7eafe5f">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc212eaf">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgf1b88cd">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org670d9c6">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-org6994c3d" class="outline-2">
|
||||
<h2 id="org6994c3d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga831516" class="outline-2">
|
||||
<h2 id="orga831516"><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-org5a6f464" class="outline-3">
|
||||
<h3 id="org5a6f464"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdca60a5" class="outline-3">
|
||||
<h3 id="orgdca60a5"><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-orgc07fccf" class="outline-2">
|
||||
<h2 id="orgc07fccf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org148ef9d" class="outline-2">
|
||||
<h2 id="org148ef9d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga7c2ca0" class="outline-3">
|
||||
<h3 id="orga7c2ca0"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org1407a7b" class="outline-3">
|
||||
<h3 id="org1407a7b"><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-orga79c04a" class="outline-4">
|
||||
<h4 id="orga79c04a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7173429" class="outline-4">
|
||||
<h4 id="org7173429"><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-orge3efb0c" class="outline-4">
|
||||
<h4 id="orge3efb0c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org02d01bd" class="outline-4">
|
||||
<h4 id="org02d01bd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd853846" class="outline-4">
|
||||
<h4 id="orgd853846"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org291b3fd" class="outline-4">
|
||||
<h4 id="org291b3fd"><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="org0efd195" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org630c091" 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-org5e2a2d6" class="outline-4">
|
||||
<h4 id="org5e2a2d6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orge219c95" class="outline-4">
|
||||
<h4 id="orge219c95"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org903480e" class="outline-3">
|
||||
<h3 id="org903480e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgf832d4d" class="outline-3">
|
||||
<h3 id="orgf832d4d"><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-orga235789" class="outline-4">
|
||||
<h4 id="orga235789"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0e1dbfb" class="outline-4">
|
||||
<h4 id="org0e1dbfb"><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-org32bdc6e" class="outline-4">
|
||||
<h4 id="org32bdc6e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd8e62f5" class="outline-4">
|
||||
<h4 id="orgd8e62f5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6f0dee" class="outline-4">
|
||||
<h4 id="orgc6f0dee"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd86b404" class="outline-4">
|
||||
<h4 id="orgd86b404"><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="org0d2ba1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org888b586" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e5cc04" class="outline-4">
|
||||
<h4 id="org3e5cc04"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org6b5a541" class="outline-4">
|
||||
<h4 id="org6b5a541"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd02d3a2" class="outline-3">
|
||||
<h3 id="orgd02d3a2"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org49278cd" class="outline-3">
|
||||
<h3 id="org49278cd"><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-orgde3998a" class="outline-4">
|
||||
<h4 id="orgde3998a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7330efd" class="outline-4">
|
||||
<h4 id="org7330efd"><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-orgc840d56" class="outline-4">
|
||||
<h4 id="orgc840d56"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org598bc3a" class="outline-4">
|
||||
<h4 id="org598bc3a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b208c3" class="outline-4">
|
||||
<h4 id="org4b208c3"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org2714303" class="outline-4">
|
||||
<h4 id="org2714303"><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="orgb71f7fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b7ba4c" 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-orgd04124d" class="outline-4">
|
||||
<h4 id="orgd04124d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgf56d7aa" class="outline-4">
|
||||
<h4 id="orgf56d7aa"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3268b09" class="outline-3">
|
||||
<h3 id="org3268b09"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org4e88d75" class="outline-3">
|
||||
<h3 id="org4e88d75"><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-org9dd1cb2" class="outline-4">
|
||||
<h4 id="org9dd1cb2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7eafe5f" class="outline-4">
|
||||
<h4 id="org7eafe5f"><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-org54080bf" class="outline-4">
|
||||
<h4 id="org54080bf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc212eaf" class="outline-4">
|
||||
<h4 id="orgc212eaf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org568ef88" class="outline-4">
|
||||
<h4 id="org568ef88"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgf1b88cd" class="outline-4">
|
||||
<h4 id="orgf1b88cd"><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="org5977054" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc85bf4e" 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-orgdaecb42" class="outline-4">
|
||||
<h4 id="orgdaecb42"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org670d9c6" class="outline-4">
|
||||
<h4 id="org670d9c6"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org62069fa">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org884df31">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd83e378">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org34d5c2d">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org626d59e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org525df52">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62069fa" class="outline-2">
|
||||
<h2 id="org62069fa"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org34d5c2d" class="outline-2">
|
||||
<h2 id="org34d5c2d"><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-org884df31" class="outline-2">
|
||||
<h2 id="org884df31"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org626d59e" class="outline-2">
|
||||
<h2 id="org626d59e"><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-orgd83e378" class="outline-2">
|
||||
<h2 id="orgd83e378"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org525df52" class="outline-2">
|
||||
<h2 id="org525df52"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgde6dbe8">1. Context</a>
|
||||
<li><a href="#orgb1163c3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9b5f47">1.1. Data structure</a></li>
|
||||
<li><a href="#org44a7ee4">1.2. Access functions</a></li>
|
||||
<li><a href="#orga87bb98">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9ded084">1.1. Data structure</a></li>
|
||||
<li><a href="#org1e6e348">1.2. Access functions</a></li>
|
||||
<li><a href="#org646bc5b">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f28f37">2. Computation</a>
|
||||
<li><a href="#orgad4baec">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org591bdcb">2.1. Computation of MOs</a>
|
||||
<li><a href="#org70b8a2b">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org12d69ef">2.1.1. Get</a></li>
|
||||
<li><a href="#orga9d3f4e">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge8ee9ac">2.1.3. Compute</a></li>
|
||||
<li><a href="#org866a66b">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org82c7a13">2.1.5. Test</a></li>
|
||||
<li><a href="#org7385cac">2.1.1. Get</a></li>
|
||||
<li><a href="#org3f8c3e0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3d55866">2.1.3. Compute</a></li>
|
||||
<li><a href="#org174867f">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org239f351">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -335,8 +335,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde6dbe8" class="outline-2">
|
||||
<h2 id="orgde6dbe8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb1163c3" class="outline-2">
|
||||
<h2 id="orgb1163c3"><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:
|
||||
@ -404,8 +404,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9b5f47" class="outline-3">
|
||||
<h3 id="orgf9b5f47"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9ded084" class="outline-3">
|
||||
<h3 id="org9ded084"><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> {
|
||||
@ -455,8 +455,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44a7ee4" class="outline-3">
|
||||
<h3 id="org44a7ee4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1e6e348" class="outline-3">
|
||||
<h3 id="org1e6e348"><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
|
||||
@ -470,8 +470,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga87bb98" class="outline-3">
|
||||
<h3 id="orga87bb98"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org646bc5b" class="outline-3">
|
||||
<h3 id="org646bc5b"><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
|
||||
@ -492,16 +492,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f28f37" class="outline-2">
|
||||
<h2 id="org2f28f37"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgad4baec" class="outline-2">
|
||||
<h2 id="orgad4baec"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org591bdcb" class="outline-3">
|
||||
<h3 id="org591bdcb"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org70b8a2b" class="outline-3">
|
||||
<h3 id="org70b8a2b"><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-org12d69ef" class="outline-4">
|
||||
<h4 id="org12d69ef"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7385cac" class="outline-4">
|
||||
<h4 id="org7385cac"><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>
|
||||
@ -525,14 +525,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9d3f4e" class="outline-4">
|
||||
<h4 id="orga9d3f4e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3f8c3e0" class="outline-4">
|
||||
<h4 id="org3f8c3e0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8ee9ac" class="outline-4">
|
||||
<h4 id="orge8ee9ac"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org3d55866" class="outline-4">
|
||||
<h4 id="org3d55866"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org2027190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72a9ada" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,9 +624,9 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num, mo_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized_t(ao_num,mo_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized_t(mo_num,ao_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_vgl(mo_num,5,point_num)</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> i,j,k</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,point_num
|
||||
@ -699,8 +699,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org866a66b" class="outline-4">
|
||||
<h4 id="org866a66b"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org174867f" class="outline-4">
|
||||
<h4 id="org174867f"><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
|
||||
@ -845,15 +845,15 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82c7a13" class="outline-4">
|
||||
<h4 id="org82c7a13"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org239f351" class="outline-4">
|
||||
<h4 id="org239f351"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#orgcfb4799">1. Context</a>
|
||||
<li><a href="#org377c3f5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2fb3fb3">1.1. Data structure</a></li>
|
||||
<li><a href="#org1939b14">1.2. Access functions</a></li>
|
||||
<li><a href="#org9f216e0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0893b21">1.4. Test</a></li>
|
||||
<li><a href="#orgef28cb8">1.1. Data structure</a></li>
|
||||
<li><a href="#org401f4c0">1.2. Access functions</a></li>
|
||||
<li><a href="#org86fb984">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org331d7cf">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org516c294">2. Computation</a>
|
||||
<li><a href="#org3111702">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org63ce6e0">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org68c1109">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7d72d44">2.1.1. Get</a></li>
|
||||
<li><a href="#org676508a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd5facc1">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdab21b0">2.1.1. Get</a></li>
|
||||
<li><a href="#org4ef5112">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8567cf6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74e25d3">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org9f3db0a">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf84b78e">2.2.1. Get</a></li>
|
||||
<li><a href="#org4802847">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgfdd10f8">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb9f88a5">2.2.1. Get</a></li>
|
||||
<li><a href="#org42f1304">2.2.2. Compute</a></li>
|
||||
<li><a href="#org526427d">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f1dded">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2c9168f">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge5a6134">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb9e13b1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9ac3365">2.3.3. Test</a></li>
|
||||
<li><a href="#orgfb8b21a">2.3.1. Get</a></li>
|
||||
<li><a href="#org9dad4bf">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0e2b491">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-orgcfb4799" class="outline-2">
|
||||
<h2 id="orgcfb4799"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org377c3f5" class="outline-2">
|
||||
<h2 id="org377c3f5"><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-org2fb3fb3" class="outline-3">
|
||||
<h3 id="org2fb3fb3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgef28cb8" class="outline-3">
|
||||
<h3 id="orgef28cb8"><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-org1939b14" class="outline-3">
|
||||
<h3 id="org1939b14"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org401f4c0" class="outline-3">
|
||||
<h3 id="org401f4c0"><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-org9f216e0" class="outline-3">
|
||||
<h3 id="org9f216e0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org86fb984" class="outline-3">
|
||||
<h3 id="org86fb984"><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-org0893b21" class="outline-3">
|
||||
<h3 id="org0893b21"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org331d7cf" class="outline-3">
|
||||
<h3 id="org331d7cf"><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-org516c294" class="outline-2">
|
||||
<h2 id="org516c294"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3111702" class="outline-2">
|
||||
<h2 id="org3111702"><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-org63ce6e0" class="outline-3">
|
||||
<h3 id="org63ce6e0"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org68c1109" class="outline-3">
|
||||
<h3 id="org68c1109"><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-org7d72d44" class="outline-4">
|
||||
<h4 id="org7d72d44"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdab21b0" class="outline-4">
|
||||
<h4 id="orgdab21b0"><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-org676508a" class="outline-4">
|
||||
<h4 id="org676508a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4ef5112" class="outline-4">
|
||||
<h4 id="org4ef5112"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd2c25fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff5fbaa" 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-orgd5facc1" class="outline-4">
|
||||
<h4 id="orgd5facc1"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8567cf6" class="outline-4">
|
||||
<h4 id="org8567cf6"><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-org74e25d3" class="outline-3">
|
||||
<h3 id="org74e25d3"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org9f3db0a" class="outline-3">
|
||||
<h3 id="org9f3db0a"><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-orgf84b78e" class="outline-4">
|
||||
<h4 id="orgf84b78e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb9f88a5" class="outline-4">
|
||||
<h4 id="orgb9f88a5"><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-org4802847" class="outline-4">
|
||||
<h4 id="org4802847"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org42f1304" class="outline-4">
|
||||
<h4 id="org42f1304"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org328b81e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77e3cc2" 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-orgfdd10f8" class="outline-4">
|
||||
<h4 id="orgfdd10f8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org526427d" class="outline-4">
|
||||
<h4 id="org526427d"><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-org6f1dded" class="outline-3">
|
||||
<h3 id="org6f1dded"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2c9168f" class="outline-3">
|
||||
<h3 id="org2c9168f"><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-orge5a6134" class="outline-4">
|
||||
<h4 id="orge5a6134"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb8b21a" class="outline-4">
|
||||
<h4 id="orgfb8b21a"><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-orgb9e13b1" class="outline-4">
|
||||
<h4 id="orgb9e13b1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9dad4bf" class="outline-4">
|
||||
<h4 id="org9dad4bf"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org241cf69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80b216d" 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-org9ac3365" class="outline-4">
|
||||
<h4 id="org9ac3365"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0e2b491" class="outline-4">
|
||||
<h4 id="org0e2b491"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org765d691">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4691edb">2. Precision</a></li>
|
||||
<li><a href="#orgfcaef50">3. Range</a></li>
|
||||
<li><a href="#orgbad01d0">4. Helper functions</a></li>
|
||||
<li><a href="#org37428a5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgf8d7a4b">2. Precision</a></li>
|
||||
<li><a href="#org0e0d1a3">3. Range</a></li>
|
||||
<li><a href="#org88f9fe2">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org765d691" class="outline-2">
|
||||
<h2 id="org765d691"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org37428a5" class="outline-2">
|
||||
<h2 id="org37428a5"><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="orgc60e9e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9892062" 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-org4691edb" class="outline-2">
|
||||
<h2 id="org4691edb"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgf8d7a4b" class="outline-2">
|
||||
<h2 id="orgf8d7a4b"><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-orgfcaef50" class="outline-2">
|
||||
<h2 id="orgfcaef50"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org0e0d1a3" class="outline-2">
|
||||
<h2 id="org0e0d1a3"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbad01d0" class="outline-2">
|
||||
<h2 id="orgbad01d0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org88f9fe2" class="outline-2">
|
||||
<h2 id="org88f9fe2"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org210f13e">1. Context</a>
|
||||
<li><a href="#org0f5ab55">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org568338d">1.1. Data structure</a></li>
|
||||
<li><a href="#org35e4fae">1.2. Access functions</a>
|
||||
<li><a href="#orgb398889">1.1. Data structure</a></li>
|
||||
<li><a href="#org33e73b9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge96d28a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org6c13e7a">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orga5a73e5">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga7f008c">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92d81d4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org91d590d">1.4. Test</a></li>
|
||||
<li><a href="#org4a51e56">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0f32f3b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org210f13e" class="outline-2">
|
||||
<h2 id="org210f13e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0f5ab55" class="outline-2">
|
||||
<h2 id="org0f5ab55"><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-org568338d" class="outline-3">
|
||||
<h3 id="org568338d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb398889" class="outline-3">
|
||||
<h3 id="orgb398889"><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-org35e4fae" class="outline-3">
|
||||
<h3 id="org35e4fae"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org33e73b9" class="outline-3">
|
||||
<h3 id="org33e73b9"><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-orge96d28a" class="outline-4">
|
||||
<h4 id="orge96d28a"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orga5a73e5" class="outline-4">
|
||||
<h4 id="orga5a73e5"><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-org6c13e7a" class="outline-4">
|
||||
<h4 id="org6c13e7a"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orga7f008c" class="outline-4">
|
||||
<h4 id="orga7f008c"><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-org92d81d4" class="outline-3">
|
||||
<h3 id="org92d81d4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4a51e56" class="outline-3">
|
||||
<h3 id="org4a51e56"><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-org91d590d" class="outline-3">
|
||||
<h3 id="org91d590d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0f32f3b" class="outline-3">
|
||||
<h3 id="org0f32f3b"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#orgca1a717">1. Headers</a></li>
|
||||
<li><a href="#org9a9026b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org752d125">1. Headers</a></li>
|
||||
<li><a href="#orgd34e7a8">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org10327cd">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org14a82c4">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2e6cf27">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f743a2">2.1.2. C header</a></li>
|
||||
<li><a href="#org669e396">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf286562">2.1.4. Performance</a></li>
|
||||
<li><a href="#org527901f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3a04aae">2.1.2. C header</a></li>
|
||||
<li><a href="#org9f39420">2.1.3. C source</a></li>
|
||||
<li><a href="#org29d8de9">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e4fbf8">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgeebdfbd">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org7146599">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org3515025">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge0382aa">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f9635e">3.1.2. C header</a></li>
|
||||
<li><a href="#org7dbbc6f">3.1.3. C source</a></li>
|
||||
<li><a href="#org3cca7ea">3.1.4. Performance</a></li>
|
||||
<li><a href="#org7947de1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga49e3e5">3.1.2. C header</a></li>
|
||||
<li><a href="#org425b834">3.1.3. C source</a></li>
|
||||
<li><a href="#org957d028">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa30453">4. Woodbury 3x3</a>
|
||||
<li><a href="#org64d596e">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org6d5d8ef">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orga4474f6">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4eeafbe">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org027f6cf">4.1.2. C header</a></li>
|
||||
<li><a href="#orge6ba6da">4.1.3. C source</a></li>
|
||||
<li><a href="#org8824cdc">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgad78ff3">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org894fc56">4.1.2. C header</a></li>
|
||||
<li><a href="#org9bc1189">4.1.3. C source</a></li>
|
||||
<li><a href="#org01e0291">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge975deb">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org4e00570">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org390eadd">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orge979976">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgead356e">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org0c4f276">5.1.2. C header</a></li>
|
||||
<li><a href="#orgba42cac">5.1.3. C source</a></li>
|
||||
<li><a href="#org99ba41f">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org4d712d5">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org8c77250">5.1.2. C header</a></li>
|
||||
<li><a href="#orgf1caeb9">5.1.3. C source</a></li>
|
||||
<li><a href="#org4ced99d">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d556bd">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org89ee584">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2216bc9">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org5a5fa37">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org29a4d27">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb7f0d77">6.1.2. C header</a></li>
|
||||
<li><a href="#org4153ff0">6.1.3. C source</a></li>
|
||||
<li><a href="#org6143beb">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgde36dee">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org56508d9">6.1.2. C header</a></li>
|
||||
<li><a href="#org72a3ead">6.1.3. C source</a></li>
|
||||
<li><a href="#orgda2e1d4">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ebe7b0">7. Helper Functions</a>
|
||||
<li><a href="#orgd432f2f">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7f22a9f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc3e54c7">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org98975c7">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org62e34cd">7.1.2. C header</a></li>
|
||||
<li><a href="#orgd9817ed">7.1.3. C source</a></li>
|
||||
<li><a href="#org9774402">7.1.4. Performance</a></li>
|
||||
<li><a href="#org96e454e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb394dc7">7.1.2. C header</a></li>
|
||||
<li><a href="#org353f605">7.1.3. C source</a></li>
|
||||
<li><a href="#orgf004185">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7b7bda">8. End of files</a></li>
|
||||
<li><a href="#org4dfadf5">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1a717" class="outline-2">
|
||||
<h2 id="orgca1a717"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org752d125" class="outline-2">
|
||||
<h2 id="org752d125"><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-org9a9026b" class="outline-2">
|
||||
<h2 id="org9a9026b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd34e7a8" class="outline-2">
|
||||
<h2 id="orgd34e7a8"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org10327cd" class="outline-3">
|
||||
<h3 id="org10327cd"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org14a82c4" class="outline-3">
|
||||
<h3 id="org14a82c4"><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="orga4a3dfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1cd4ce" 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-org2e6cf27" class="outline-4">
|
||||
<h4 id="org2e6cf27"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org527901f" class="outline-4">
|
||||
<h4 id="org527901f"><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-org7f743a2" class="outline-4">
|
||||
<h4 id="org7f743a2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3a04aae" class="outline-4">
|
||||
<h4 id="org3a04aae"><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-org669e396" class="outline-4">
|
||||
<h4 id="org669e396"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9f39420" class="outline-4">
|
||||
<h4 id="org9f39420"><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-orgf286562" class="outline-4">
|
||||
<h4 id="orgf286562"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org29d8de9" class="outline-4">
|
||||
<h4 id="org29d8de9"><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-org9e4fbf8" class="outline-2">
|
||||
<h2 id="org9e4fbf8"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgeebdfbd" class="outline-2">
|
||||
<h2 id="orgeebdfbd"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7146599" class="outline-3">
|
||||
<h3 id="org7146599"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org3515025" class="outline-3">
|
||||
<h3 id="org3515025"><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="orgc974ebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc52d557" 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-orge0382aa" class="outline-4">
|
||||
<h4 id="orge0382aa"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7947de1" class="outline-4">
|
||||
<h4 id="org7947de1"><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-org7f9635e" class="outline-4">
|
||||
<h4 id="org7f9635e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga49e3e5" class="outline-4">
|
||||
<h4 id="orga49e3e5"><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-org7dbbc6f" class="outline-4">
|
||||
<h4 id="org7dbbc6f"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org425b834" class="outline-4">
|
||||
<h4 id="org425b834"><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-org3cca7ea" class="outline-4">
|
||||
<h4 id="org3cca7ea"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org957d028" class="outline-4">
|
||||
<h4 id="org957d028"><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-orgaa30453" class="outline-2">
|
||||
<h2 id="orgaa30453"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org64d596e" class="outline-2">
|
||||
<h2 id="org64d596e"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6d5d8ef" class="outline-3">
|
||||
<h3 id="org6d5d8ef"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orga4474f6" class="outline-3">
|
||||
<h3 id="orga4474f6"><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="orgd90aacb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85472b2" 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-org4eeafbe" class="outline-4">
|
||||
<h4 id="org4eeafbe"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgad78ff3" class="outline-4">
|
||||
<h4 id="orgad78ff3"><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-org027f6cf" class="outline-4">
|
||||
<h4 id="org027f6cf"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org894fc56" class="outline-4">
|
||||
<h4 id="org894fc56"><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-orge6ba6da" class="outline-4">
|
||||
<h4 id="orge6ba6da"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9bc1189" class="outline-4">
|
||||
<h4 id="org9bc1189"><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-org8824cdc" class="outline-4">
|
||||
<h4 id="org8824cdc"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org01e0291" class="outline-4">
|
||||
<h4 id="org01e0291"><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-orge975deb" class="outline-2">
|
||||
<h2 id="orge975deb"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org4e00570" class="outline-2">
|
||||
<h2 id="org4e00570"><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-org390eadd" class="outline-3">
|
||||
<h3 id="org390eadd"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orge979976" class="outline-3">
|
||||
<h3 id="orge979976"><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="orgb057a88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org648e2ec" 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-orgead356e" class="outline-4">
|
||||
<h4 id="orgead356e"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4d712d5" class="outline-4">
|
||||
<h4 id="org4d712d5"><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-org0c4f276" class="outline-4">
|
||||
<h4 id="org0c4f276"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8c77250" class="outline-4">
|
||||
<h4 id="org8c77250"><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-orgba42cac" class="outline-4">
|
||||
<h4 id="orgba42cac"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf1caeb9" class="outline-4">
|
||||
<h4 id="orgf1caeb9"><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-org99ba41f" class="outline-4">
|
||||
<h4 id="org99ba41f"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4ced99d" class="outline-4">
|
||||
<h4 id="org4ced99d"><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-org2d556bd" class="outline-2">
|
||||
<h2 id="org2d556bd"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org89ee584" class="outline-2">
|
||||
<h2 id="org89ee584"><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-org2216bc9" class="outline-3">
|
||||
<h3 id="org2216bc9"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org5a5fa37" class="outline-3">
|
||||
<h3 id="org5a5fa37"><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="org895d7e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7db4f12" 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-org29a4d27" class="outline-4">
|
||||
<h4 id="org29a4d27"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgde36dee" class="outline-4">
|
||||
<h4 id="orgde36dee"><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-orgb7f0d77" class="outline-4">
|
||||
<h4 id="orgb7f0d77"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org56508d9" class="outline-4">
|
||||
<h4 id="org56508d9"><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-org4153ff0" class="outline-4">
|
||||
<h4 id="org4153ff0"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org72a3ead" class="outline-4">
|
||||
<h4 id="org72a3ead"><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-org6143beb" class="outline-4">
|
||||
<h4 id="org6143beb"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgda2e1d4" class="outline-4">
|
||||
<h4 id="orgda2e1d4"><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-org9ebe7b0" class="outline-2">
|
||||
<h2 id="org9ebe7b0"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgd432f2f" class="outline-2">
|
||||
<h2 id="orgd432f2f"><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-org7f22a9f" class="outline-3">
|
||||
<h3 id="org7f22a9f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc3e54c7" class="outline-3">
|
||||
<h3 id="orgc3e54c7"><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="orgc206425" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff6a072" 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-org98975c7" class="outline-4">
|
||||
<h4 id="org98975c7"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org96e454e" class="outline-4">
|
||||
<h4 id="org96e454e"><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-org62e34cd" class="outline-4">
|
||||
<h4 id="org62e34cd"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb394dc7" class="outline-4">
|
||||
<h4 id="orgb394dc7"><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-orgd9817ed" class="outline-4">
|
||||
<h4 id="orgd9817ed"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org353f605" class="outline-4">
|
||||
<h4 id="org353f605"><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-org9774402" class="outline-4">
|
||||
<h4 id="org9774402"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf004185" class="outline-4">
|
||||
<h4 id="orgf004185"><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-orgc7b7bda" class="outline-2">
|
||||
<h2 id="orgc7b7bda"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org4dfadf5" class="outline-2">
|
||||
<h2 id="org4dfadf5"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#orgf1dac32">1. CHBrClF</a>
|
||||
<li><a href="#org2264266">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1a8911">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc653cfc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf539045">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6675fd1">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org74301f6">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org192f651">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orge7886ed">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgbc02ab5">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28054e5">2. N2</a>
|
||||
<li><a href="#org060f240">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org2ef74d4">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdff9cab">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgdd2af93">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org4a1333b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org24cbcd0">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org25d7ecf">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1dac32" class="outline-2">
|
||||
<h2 id="orgf1dac32"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2264266" class="outline-2">
|
||||
<h2 id="org2264266"><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-orgb1a8911" class="outline-3">
|
||||
<h3 id="orgb1a8911"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org74301f6" class="outline-3">
|
||||
<h3 id="org74301f6"><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-orgc653cfc" class="outline-3">
|
||||
<h3 id="orgc653cfc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org192f651" class="outline-3">
|
||||
<h3 id="org192f651"><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-orgf539045" class="outline-3">
|
||||
<h3 id="orgf539045"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge7886ed" class="outline-3">
|
||||
<h3 id="orge7886ed"><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-org6675fd1" class="outline-3">
|
||||
<h3 id="org6675fd1"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgbc02ab5" class="outline-3">
|
||||
<h3 id="orgbc02ab5"><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-org28054e5" class="outline-2">
|
||||
<h2 id="org28054e5"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org060f240" class="outline-2">
|
||||
<h2 id="org060f240"><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-org2ef74d4" class="outline-3">
|
||||
<h3 id="org2ef74d4"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org4a1333b" class="outline-3">
|
||||
<h3 id="org4a1333b"><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-orgdff9cab" class="outline-3">
|
||||
<h3 id="orgdff9cab"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org24cbcd0" class="outline-3">
|
||||
<h3 id="org24cbcd0"><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-orgdd2af93" class="outline-3">
|
||||
<h3 id="orgdd2af93"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org25d7ecf" class="outline-3">
|
||||
<h3 id="org25d7ecf"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#org63dcecb">1. Local functions</a>
|
||||
<li><a href="#org18f60c5">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0e81eda">1.1. Open file</a></li>
|
||||
<li><a href="#org3647d48">1.2. Electron</a></li>
|
||||
<li><a href="#orgd1574b9">1.3. Nucleus</a>
|
||||
<li><a href="#org3f56b87">1.1. Open file</a></li>
|
||||
<li><a href="#org136eb7c">1.2. Electron</a></li>
|
||||
<li><a href="#org345b3f4">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgbefbb33">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org00c4568">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd3a401a">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgc462690">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org6a68fae">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org5664da1">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf32d0a">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgae50b0d">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org876597e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org51c495d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgdb2c893">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgeba463a">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgb2e7b3f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge5cb3e2">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org36ace70">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org931ec89">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org35e7c9e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge71e92a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org507fb25">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgbcbac79">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org03200a0">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgd1c2bb0">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org0ab2487">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0514feb">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9766146">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5a99492">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org18dd674">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org313c0f0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org199cf55">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf3f116d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org9f5bdb7">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgcb1769b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga599572">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf911686">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb8ac42b">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5d1ec34">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org468f3fe">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org72462be">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgf86bb5b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org6052c4b">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgd9e6a9f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org13522a9">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org688a65f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgbfa5bce">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2b4b3c">2. Read everything</a></li>
|
||||
<li><a href="#org76a5c20">3. Test</a>
|
||||
<li><a href="#org096968f">2. Read everything</a></li>
|
||||
<li><a href="#org2e92537">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd619ad5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge423e42">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1893457">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org63add07">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgc7a7f48">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0cb9448">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc2532c4">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgcbfb066">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-org63dcecb" class="outline-2">
|
||||
<h2 id="org63dcecb"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org18f60c5" class="outline-2">
|
||||
<h2 id="org18f60c5"><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-org0e81eda" class="outline-3">
|
||||
<h3 id="org0e81eda"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org3f56b87" class="outline-3">
|
||||
<h3 id="org3f56b87"><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-org3647d48" class="outline-3">
|
||||
<h3 id="org3647d48"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org136eb7c" class="outline-3">
|
||||
<h3 id="org136eb7c"><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-orgd1574b9" class="outline-3">
|
||||
<h3 id="orgd1574b9"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org345b3f4" class="outline-3">
|
||||
<h3 id="org345b3f4"><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-orgbefbb33" class="outline-4">
|
||||
<h4 id="orgbefbb33"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgc462690" class="outline-4">
|
||||
<h4 id="orgc462690"><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-org00c4568" class="outline-4">
|
||||
<h4 id="org00c4568"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org6a68fae" class="outline-4">
|
||||
<h4 id="org6a68fae"><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-orgd3a401a" class="outline-4">
|
||||
<h4 id="orgd3a401a"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org5664da1" class="outline-4">
|
||||
<h4 id="org5664da1"><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-orgdf32d0a" class="outline-3">
|
||||
<h3 id="orgdf32d0a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgae50b0d" class="outline-3">
|
||||
<h3 id="orgae50b0d"><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-org876597e" class="outline-4">
|
||||
<h4 id="org876597e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org0ab2487" class="outline-4">
|
||||
<h4 id="org0ab2487"><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-org51c495d" class="outline-4">
|
||||
<h4 id="org51c495d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0514feb" class="outline-4">
|
||||
<h4 id="org0514feb"><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-orgdb2c893" class="outline-4">
|
||||
<h4 id="orgdb2c893"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org9766146" class="outline-4">
|
||||
<h4 id="org9766146"><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-orgeba463a" class="outline-4">
|
||||
<h4 id="orgeba463a"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org5a99492" class="outline-4">
|
||||
<h4 id="org5a99492"><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-orgb2e7b3f" class="outline-4">
|
||||
<h4 id="orgb2e7b3f"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org18dd674" class="outline-4">
|
||||
<h4 id="org18dd674"><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-orge5cb3e2" class="outline-4">
|
||||
<h4 id="orge5cb3e2"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org313c0f0" class="outline-4">
|
||||
<h4 id="org313c0f0"><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-org36ace70" class="outline-4">
|
||||
<h4 id="org36ace70"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org199cf55" class="outline-4">
|
||||
<h4 id="org199cf55"><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-org931ec89" class="outline-4">
|
||||
<h4 id="org931ec89"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgf3f116d" class="outline-4">
|
||||
<h4 id="orgf3f116d"><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-org35e7c9e" class="outline-4">
|
||||
<h4 id="org35e7c9e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org9f5bdb7" class="outline-4">
|
||||
<h4 id="org9f5bdb7"><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-orge71e92a" class="outline-4">
|
||||
<h4 id="orge71e92a"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgcb1769b" class="outline-4">
|
||||
<h4 id="orgcb1769b"><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-org507fb25" class="outline-4">
|
||||
<h4 id="org507fb25"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orga599572" class="outline-4">
|
||||
<h4 id="orga599572"><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-orgbcbac79" class="outline-4">
|
||||
<h4 id="orgbcbac79"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgf911686" class="outline-4">
|
||||
<h4 id="orgf911686"><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-org03200a0" class="outline-4">
|
||||
<h4 id="org03200a0"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgb8ac42b" class="outline-4">
|
||||
<h4 id="orgb8ac42b"><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-orgd1c2bb0" class="outline-4">
|
||||
<h4 id="orgd1c2bb0"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org5d1ec34" class="outline-4">
|
||||
<h4 id="org5d1ec34"><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-org468f3fe" class="outline-3">
|
||||
<h3 id="org468f3fe"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org72462be" class="outline-3">
|
||||
<h3 id="org72462be"><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-orgf86bb5b" class="outline-4">
|
||||
<h4 id="orgf86bb5b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgd9e6a9f" class="outline-4">
|
||||
<h4 id="orgd9e6a9f"><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-org6052c4b" class="outline-4">
|
||||
<h4 id="org6052c4b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org13522a9" class="outline-4">
|
||||
<h4 id="org13522a9"><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-org688a65f" class="outline-3">
|
||||
<h3 id="org688a65f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgbfa5bce" class="outline-3">
|
||||
<h3 id="orgbfa5bce"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge2b4b3c" class="outline-2">
|
||||
<h2 id="orge2b4b3c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org096968f" class="outline-2">
|
||||
<h2 id="org096968f"><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-org76a5c20" class="outline-2">
|
||||
<h2 id="org76a5c20"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org2e92537" class="outline-2">
|
||||
<h2 id="org2e92537"><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-orgd619ad5" class="outline-4">
|
||||
<h4 id="orgd619ad5"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgc7a7f48" class="outline-4">
|
||||
<h4 id="orgc7a7f48"><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-orge423e42" class="outline-4">
|
||||
<h4 id="orge423e42"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org0cb9448" class="outline-4">
|
||||
<h4 id="org0cb9448"><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-org1893457" class="outline-4">
|
||||
<h4 id="org1893457"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgc2532c4" class="outline-4">
|
||||
<h4 id="orgc2532c4"><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-org63add07" class="outline-4">
|
||||
<h4 id="org63add07"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgcbfb066" class="outline-4">
|
||||
<h4 id="orgcbfb066"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</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>
|
||||
<!-- 2022-03-28 Mon 15:59 -->
|
||||
<!-- 2022-03-28 Mon 16:38 -->
|
||||
<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="#orgab89f46">1. Verificarlo probes</a>
|
||||
<li><a href="#org392c8c0">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org91a7b48">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7a3222e">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org826e20c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga788b43">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org86e8f6f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org46bd21b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0b2bb5c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgea93cb4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org5b94f52">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga32969d">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="#orgcbdae05">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org3f7824f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab89f46" class="outline-2">
|
||||
<h2 id="orgab89f46"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org392c8c0" class="outline-2">
|
||||
<h2 id="org392c8c0"><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-org91a7b48" class="outline-3">
|
||||
<h3 id="org91a7b48"><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-org46bd21b" class="outline-3">
|
||||
<h3 id="org46bd21b"><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-org7a3222e" class="outline-3">
|
||||
<h3 id="org7a3222e"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org0b2bb5c" class="outline-3">
|
||||
<h3 id="org0b2bb5c"><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-org826e20c" class="outline-3">
|
||||
<h3 id="org826e20c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgea93cb4" class="outline-3">
|
||||
<h3 id="orgea93cb4"><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-orga788b43" class="outline-3">
|
||||
<h3 id="orga788b43"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org5b94f52" class="outline-3">
|
||||
<h3 id="org5b94f52"><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-org86e8f6f" class="outline-3">
|
||||
<h3 id="org86e8f6f"><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-orga32969d" class="outline-3">
|
||||
<h3 id="orga32969d"><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-orgcbdae05" class="outline-2">
|
||||
<h2 id="orgcbdae05"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org3f7824f" class="outline-2">
|
||||
<h2 id="org3f7824f"><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: 2022-03-28 Mon 15:59</p>
|
||||
<p class="date">Created: 2022-03-28 Mon 16:38</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user