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commit
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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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<!-- 2022-08-08 Mon 16:19 -->
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<!-- 2022-08-10 Wed 14:21 -->
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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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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
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||||
<p class="date">Created: 2022-08-10 Wed 14:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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||||
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||||
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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||||
<!-- 2022-08-08 Mon 16:19 -->
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||||
<!-- 2022-08-10 Wed 14:21 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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||||
<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org34b54c7">1. Installing QMCkl</a>
|
||||
<li><a href="#org52f8bae">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org7b149ab">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org34872dc">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5d05508">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org14faadf">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="#orga7e0a14">2. Using QMCkl</a></li>
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||||
<li><a href="#org1384992">3. Developing in QMCkl</a>
|
||||
<li><a href="#org2768f0e">2. Using QMCkl</a></li>
|
||||
<li><a href="#org342da64">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org0779fe1">3.1. Literate programming</a></li>
|
||||
<li><a href="#org7914f3b">3.2. Source code editing</a></li>
|
||||
<li><a href="#org6a57328">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0d8627a">3.4. Coding rules</a></li>
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||||
<li><a href="#org75f54f0">3.5. Design of the library</a></li>
|
||||
<li><a href="#org0a61fb4">3.6. Naming conventions</a></li>
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||||
<li><a href="#org1c0f1fc">3.7. Application programming interface</a></li>
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||||
<li><a href="#org1dd9dba">3.8. Global state</a></li>
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||||
<li><a href="#org6538f0d">3.9. Headers</a></li>
|
||||
<li><a href="#org1912f21">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0e0ec49">3.11. High-level functions</a></li>
|
||||
<li><a href="#org6db5b86">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org0c5bb60">3.13. Algorithms</a></li>
|
||||
<li><a href="#org51f9d01">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgaf0c1d1">3.2. Source code editing</a></li>
|
||||
<li><a href="#org3262370">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org652b5b4">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgd9ed84c">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgc530685">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org2736051">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orga9394bd">3.8. Global state</a></li>
|
||||
<li><a href="#orgacc0c99">3.9. Headers</a></li>
|
||||
<li><a href="#orgf2c97dd">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgfe9995d">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgf2d1bea">3.12. Numerical precision</a></li>
|
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<li><a href="#orgede114d">3.13. Algorithms</a></li>
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||||
</ul>
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||||
</li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org34b54c7" class="outline-2">
|
||||
<h2 id="org34b54c7"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org52f8bae" class="outline-2">
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||||
<h2 id="org52f8bae"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org7b149ab" class="outline-3">
|
||||
<h3 id="org7b149ab"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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||||
<div id="outline-container-org5d05508" class="outline-3">
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||||
<h3 id="org5d05508"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org34872dc" class="outline-3">
|
||||
<h3 id="org34872dc"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org14faadf" class="outline-3">
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||||
<h3 id="org14faadf"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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||||
@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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||||
<div id="outline-container-orga7e0a14" class="outline-2">
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||||
<h2 id="orga7e0a14"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org2768f0e" class="outline-2">
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||||
<h2 id="org2768f0e"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1384992" class="outline-2">
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||||
<h2 id="org1384992"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org342da64" class="outline-2">
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||||
<h2 id="org342da64"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
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||||
</div>
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||||
<div id="outline-container-org0779fe1" class="outline-3">
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||||
<h3 id="org0779fe1"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org51f9d01" class="outline-3">
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||||
<h3 id="org51f9d01"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div class="outline-text-3" id="text-3-1">
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||||
<p>
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||||
In a traditional source code, most of the lines of source files of a program
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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||||
</div>
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</div>
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<div id="outline-container-org7914f3b" class="outline-3">
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<h3 id="org7914f3b"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgaf0c1d1" class="outline-3">
|
||||
<h3 id="orgaf0c1d1"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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||||
@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6a57328" class="outline-3">
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||||
<h3 id="org6a57328"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org3262370" class="outline-3">
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||||
<h3 id="org3262370"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org0d8627a" class="outline-3">
|
||||
<h3 id="org0d8627a"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org652b5b4" class="outline-3">
|
||||
<h3 id="org652b5b4"><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
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org75f54f0" class="outline-3">
|
||||
<h3 id="org75f54f0"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgd9ed84c" class="outline-3">
|
||||
<h3 id="orgd9ed84c"><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
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org0a61fb4" class="outline-3">
|
||||
<h3 id="org0a61fb4"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgc530685" class="outline-3">
|
||||
<h3 id="orgc530685"><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.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1c0f1fc" class="outline-3">
|
||||
<h3 id="org1c0f1fc"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org2736051" class="outline-3">
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||||
<h3 id="org2736051"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1dd9dba" class="outline-3">
|
||||
<h3 id="org1dd9dba"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orga9394bd" class="outline-3">
|
||||
<h3 id="orga9394bd"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
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="org3e082bc">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org549b25c">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
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||||
</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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<div id="outline-container-org6538f0d" class="outline-3">
|
||||
<h3 id="org6538f0d"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgacc0c99" class="outline-3">
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||||
<h3 id="orgacc0c99"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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||||
<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-org1912f21" class="outline-3">
|
||||
<h3 id="org1912f21"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf2c97dd" class="outline-3">
|
||||
<h3 id="orgf2c97dd"><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="#org3e082bc"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org549b25c"><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-org0e0ec49" class="outline-3">
|
||||
<h3 id="org0e0ec49"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgfe9995d" class="outline-3">
|
||||
<h3 id="orgfe9995d"><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-org6db5b86" class="outline-3">
|
||||
<h3 id="org6db5b86"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgf2d1bea" class="outline-3">
|
||||
<h3 id="orgf2d1bea"><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="#org3e082bc"><code>context</code></a> variable.
|
||||
specified in the <a href="#org549b25c"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c5bb60" class="outline-3">
|
||||
<h3 id="org0c5bb60"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgede114d" class="outline-3">
|
||||
<h3 id="orgede114d"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org18f1e0d">1. Introduction</a></li>
|
||||
<li><a href="#orgcc8f019">2. Context</a>
|
||||
<li><a href="#orgbf1e802">1. Introduction</a></li>
|
||||
<li><a href="#orga2c6c71">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8da44e7">2.1. Constant data</a>
|
||||
<li><a href="#orgc355a06">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd798d03">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga22bc88">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga1fa733">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0b3d130">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb0c5d03">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org549a19d">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91a3d41">2.1.2. Access functions</a>
|
||||
<li><a href="#org5e847ea">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9ad9c02">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org5ad0b87">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbb1f710">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf65d369">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org772d264">2.2. Computed data</a>
|
||||
<li><a href="#org5b59888">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc97f25">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0320fae">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org1ef8503">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org22fc235">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org35b97cd">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgeab197a">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa326db">3. Radial part</a>
|
||||
<li><a href="#orge3725e1">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org76d620d">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge43d807">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdeded00">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org69d4878">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb302ce1">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org75be79f">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9960f87">4. Polynomial part</a>
|
||||
<li><a href="#org276b838">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0bfcea6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb218884">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org3ef042c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6e3fb8a">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde2293a">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc65fdc6">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7ac54a">5.1. Values only</a>
|
||||
<li><a href="#orgc3078e4">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org06324f1">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgffe939b">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgce5a21a">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org261eb83">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org363cf32">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3f330b8">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a4b854">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org510a424">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgb013acb">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org13d61b4">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org6987d35">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgdbedcd9">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf3d46d2">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org91ab66b">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18f1e0d" class="outline-2">
|
||||
<h2 id="org18f1e0d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgbf1e802" class="outline-2">
|
||||
<h2 id="orgbf1e802"><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
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc8f019" class="outline-2">
|
||||
<h2 id="orgcc8f019"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orga2c6c71" class="outline-2">
|
||||
<h2 id="orga2c6c71"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8da44e7" class="outline-3">
|
||||
<h3 id="org8da44e7"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgc355a06" class="outline-3">
|
||||
<h3 id="orgc355a06"><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="orgd8689a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a45776" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9d6c311"><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="org54e8e3d"><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>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org960543c"><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="org5ebaadb"><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>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd798d03" class="outline-4">
|
||||
<h4 id="orgd798d03"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga22bc88" class="outline-4">
|
||||
<h4 id="orga22bc88"><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="#orgcc8f019">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga2c6c71">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1fa733" class="outline-5">
|
||||
<h5 id="orga1fa733"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb0c5d03" class="outline-5">
|
||||
<h5 id="orgb0c5d03"><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
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b3d130" class="outline-5">
|
||||
<h5 id="org0b3d130"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org549a19d" class="outline-5">
|
||||
<h5 id="org549a19d"><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>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91a3d41" class="outline-4">
|
||||
<h4 id="org91a3d41"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org5e847ea" class="outline-4">
|
||||
<h4 id="org5e847ea"><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="#orgcc8f019">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga2c6c71">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ad9c02" class="outline-5">
|
||||
<h5 id="org9ad9c02"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbb1f710" class="outline-5">
|
||||
<h5 id="orgbb1f710"><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>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ad0b87" class="outline-5">
|
||||
<h5 id="org5ad0b87"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf65d369" class="outline-5">
|
||||
<h5 id="orgf65d369"><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>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org772d264" class="outline-3">
|
||||
<h3 id="org772d264"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org5b59888" class="outline-3">
|
||||
<h3 id="org5b59888"><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:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc97f25" class="outline-4">
|
||||
<h4 id="orgbc97f25"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org22fc235" class="outline-4">
|
||||
<h4 id="org22fc235"><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
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0320fae" class="outline-4">
|
||||
<h4 id="org0320fae"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org35b97cd" class="outline-4">
|
||||
<h4 id="org35b97cd"><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:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ef8503" class="outline-4">
|
||||
<h4 id="org1ef8503"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgeab197a" class="outline-4">
|
||||
<h4 id="orgeab197a"><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>
|
||||
@ -1482,7 +1482,7 @@ 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="#orge43d807">3.2</a>.
|
||||
See section <a href="#orgb302ce1">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orge43d807">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgdeded00">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org75be79f">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgdeded00">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="#orgde2293a">5</a>.
|
||||
See section <a href="#orgc65fdc6">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orgde2293a">5</a>.
|
||||
the current coordinates. See section <a href="#orgc65fdc6">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa326db" class="outline-2">
|
||||
<h2 id="orgfa326db"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orge3725e1" class="outline-2">
|
||||
<h2 id="orge3725e1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org76d620d" class="outline-3">
|
||||
<h3 id="org76d620d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org69d4878" class="outline-3">
|
||||
<h3 id="org69d4878"><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
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge43d807" class="outline-3">
|
||||
<h3 id="orge43d807"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgb302ce1" class="outline-3">
|
||||
<h3 id="orgb302ce1"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org49e4280" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4a334c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeded00" class="outline-3">
|
||||
<h3 id="orgdeded00"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org75be79f" class="outline-3">
|
||||
<h3 id="org75be79f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orga48fd1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41f4fc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9960f87" class="outline-2">
|
||||
<h2 id="org9960f87"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org276b838" class="outline-2">
|
||||
<h2 id="org276b838"><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
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bfcea6" class="outline-3">
|
||||
<h3 id="org0bfcea6"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org3ef042c" class="outline-3">
|
||||
<h3 id="org3ef042c"><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>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org48ef7c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb748e4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb218884" class="outline-3">
|
||||
<h3 id="orgb218884"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org6e3fb8a" class="outline-3">
|
||||
<h3 id="org6e3fb8a"><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 \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org1453032" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd272e91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde2293a" class="outline-2">
|
||||
<h2 id="orgde2293a"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc65fdc6" class="outline-2">
|
||||
<h2 id="orgc65fdc6"><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-orgb7ac54a" class="outline-3">
|
||||
<h3 id="orgb7ac54a"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgc3078e4" class="outline-3">
|
||||
<h3 id="orgc3078e4"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org06324f1" class="outline-4">
|
||||
<h4 id="org06324f1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org261eb83" class="outline-4">
|
||||
<h4 id="org261eb83"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org13764b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7177bf2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffe939b" class="outline-4">
|
||||
<h4 id="orgffe939b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org363cf32" class="outline-4">
|
||||
<h4 id="org363cf32"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orga9dee01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e2cfd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce5a21a" class="outline-4">
|
||||
<h4 id="orgce5a21a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3f330b8" class="outline-4">
|
||||
<h4 id="org3f330b8"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<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_value_doc</span> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a4b854" class="outline-3">
|
||||
<h3 id="org8a4b854"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org510a424" class="outline-3">
|
||||
<h3 id="org510a424"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb013acb" class="outline-4">
|
||||
<h4 id="orgb013acb"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgdbedcd9" class="outline-4">
|
||||
<h4 id="orgdbedcd9"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org840df82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29fc29e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13d61b4" class="outline-4">
|
||||
<h4 id="org13d61b4"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf3d46d2" class="outline-4">
|
||||
<h4 id="orgf3d46d2"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org2345862" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org643d4f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6987d35" class="outline-4">
|
||||
<h4 id="org6987d35"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org91ab66b" class="outline-4">
|
||||
<h4 id="org91ab66b"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<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> (
|
||||
@ -4073,7 +4073,7 @@ 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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#orgf208dd5">-</a></li>
|
||||
<li><a href="#org266f51d">1. Data types</a>
|
||||
<li><a href="#org897cbfa">-</a></li>
|
||||
<li><a href="#org4449add">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6faafea">1.1. Vector</a></li>
|
||||
<li><a href="#org241ad25">1.2. Matrix</a></li>
|
||||
<li><a href="#orge8ec719">1.3. Tensor</a></li>
|
||||
<li><a href="#org6d42c02">1.4. Reshaping</a>
|
||||
<li><a href="#org9d36ed2">1.1. Vector</a></li>
|
||||
<li><a href="#orgc252221">1.2. Matrix</a></li>
|
||||
<li><a href="#orgcdf5f62">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfae0462">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org1b09336">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org4d3fd3d">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orga134d98">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgfd9ad8d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org45ef51e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org95fc61c">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org306d003">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org229786a">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgfc220df">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org92c56d3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9a60895">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org54c8938">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41e9297">1.5. Access macros</a></li>
|
||||
<li><a href="#orgf68522f">1.6. Set all elements</a>
|
||||
<li><a href="#orga77cbfe">1.5. Access macros</a></li>
|
||||
<li><a href="#org5ba99cf">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org67086b6">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgeaa3590">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb3fafba">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org0aeac1a">1.6.1. Vector</a></li>
|
||||
<li><a href="#org8b71ed2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org657a27a">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaff1bb8">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org89d02b9">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76c9c2e">2. Matrix operations</a>
|
||||
<li><a href="#org0d3a8fb">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org6ae7879">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgabb4c47">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgf1b59d9">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8134456">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org470f904">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf5586b0">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4fcfe37">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org79256fb">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf208dd5" class="outline-2">
|
||||
<h2 id="orgf208dd5">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf208dd5">
|
||||
<div id="outline-container-org897cbfa" class="outline-2">
|
||||
<h2 id="org897cbfa">-</h2>
|
||||
<div class="outline-text-2" id="text-org897cbfa">
|
||||
<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-org266f51d" class="outline-2">
|
||||
<h2 id="org266f51d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org4449add" class="outline-2">
|
||||
<h2 id="org4449add"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6faafea" class="outline-3">
|
||||
<h3 id="org6faafea"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org9d36ed2" class="outline-3">
|
||||
<h3 id="org9d36ed2"><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-org241ad25" class="outline-3">
|
||||
<h3 id="org241ad25"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgc252221" class="outline-3">
|
||||
<h3 id="orgc252221"><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-orge8ec719" class="outline-3">
|
||||
<h3 id="orge8ec719"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgcdf5f62" class="outline-3">
|
||||
<h3 id="orgcdf5f62"><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-org6d42c02" class="outline-3">
|
||||
<h3 id="org6d42c02"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgfae0462" class="outline-3">
|
||||
<h3 id="orgfae0462"><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-org1b09336" class="outline-4">
|
||||
<h4 id="org1b09336"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org306d003" class="outline-4">
|
||||
<h4 id="org306d003"><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-org4d3fd3d" class="outline-4">
|
||||
<h4 id="org4d3fd3d"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org229786a" class="outline-4">
|
||||
<h4 id="org229786a"><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-orga134d98" class="outline-4">
|
||||
<h4 id="orga134d98"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgfc220df" class="outline-4">
|
||||
<h4 id="orgfc220df"><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-orgfd9ad8d" class="outline-4">
|
||||
<h4 id="orgfd9ad8d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org92c56d3" class="outline-4">
|
||||
<h4 id="org92c56d3"><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-org45ef51e" class="outline-4">
|
||||
<h4 id="org45ef51e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org9a60895" class="outline-4">
|
||||
<h4 id="org9a60895"><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-org95fc61c" class="outline-4">
|
||||
<h4 id="org95fc61c"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org54c8938" class="outline-4">
|
||||
<h4 id="org54c8938"><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-org41e9297" class="outline-3">
|
||||
<h3 id="org41e9297"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orga77cbfe" class="outline-3">
|
||||
<h3 id="orga77cbfe"><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-orgf68522f" class="outline-3">
|
||||
<h3 id="orgf68522f"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org5ba99cf" class="outline-3">
|
||||
<h3 id="org5ba99cf"><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-org67086b6" class="outline-4">
|
||||
<h4 id="org67086b6"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org0aeac1a" class="outline-4">
|
||||
<h4 id="org0aeac1a"><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-orgeaa3590" class="outline-4">
|
||||
<h4 id="orgeaa3590"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org8b71ed2" class="outline-4">
|
||||
<h4 id="org8b71ed2"><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-orgb3fafba" class="outline-4">
|
||||
<h4 id="orgb3fafba"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org657a27a" class="outline-4">
|
||||
<h4 id="org657a27a"><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-orgaff1bb8" class="outline-3">
|
||||
<h3 id="orgaff1bb8"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org89d02b9" class="outline-3">
|
||||
<h3 id="org89d02b9"><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-org76c9c2e" class="outline-2">
|
||||
<h2 id="org76c9c2e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0d3a8fb" class="outline-2">
|
||||
<h2 id="org0d3a8fb"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6ae7879" class="outline-3">
|
||||
<h3 id="org6ae7879"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org470f904" class="outline-3">
|
||||
<h3 id="org470f904"><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="org22cb53f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb02c6be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb4c47" class="outline-3">
|
||||
<h3 id="orgabb4c47"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgf5586b0" class="outline-3">
|
||||
<h3 id="orgf5586b0"><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="org9755035" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50218e2" 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-orgf1b59d9" class="outline-3">
|
||||
<h3 id="orgf1b59d9"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org4fcfe37" class="outline-3">
|
||||
<h3 id="org4fcfe37"><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="orge0f3c8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d027a9" 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-org8134456" class="outline-3">
|
||||
<h3 id="org8134456"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org79256fb" class="outline-3">
|
||||
<h3 id="org79256fb"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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="#orgcb2efb6">1. Context handling</a>
|
||||
<li><a href="#org38b2798">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org61cd684">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdace924">1.2. Creation</a></li>
|
||||
<li><a href="#org91fbf8e">1.3. Locking</a></li>
|
||||
<li><a href="#org000eae1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd2d0dcc">1.5. Destroy</a></li>
|
||||
<li><a href="#org6304301">1.1. Data structure</a></li>
|
||||
<li><a href="#org9f5839c">1.2. Creation</a></li>
|
||||
<li><a href="#orge110377">1.3. Locking</a></li>
|
||||
<li><a href="#org80ce3ec">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org29416a5">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb2efb6" class="outline-2">
|
||||
<h2 id="orgcb2efb6"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org38b2798" class="outline-2">
|
||||
<h2 id="org38b2798"><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="org9aff4bb"><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="org0399e03"><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-org61cd684" class="outline-3">
|
||||
<h3 id="org61cd684"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6304301" class="outline-3">
|
||||
<h3 id="org6304301"><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="#orgdace924"><code>qmckl_context_create</code></a> <a href="#orgd2d0dcc"><code>qmckl_context_destroy</code></a> and <a href="#org000eae1"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org9f5839c"><code>qmckl_context_create</code></a> <a href="#org29416a5"><code>qmckl_context_destroy</code></a> and <a href="#org80ce3ec"><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-orgdace924" class="outline-3">
|
||||
<h3 id="orgdace924"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org9f5839c" class="outline-3">
|
||||
<h3 id="org9f5839c"><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-org91fbf8e" class="outline-3">
|
||||
<h3 id="org91fbf8e"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orge110377" class="outline-3">
|
||||
<h3 id="orge110377"><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-org000eae1" class="outline-3">
|
||||
<h3 id="org000eae1"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org80ce3ec" class="outline-3">
|
||||
<h3 id="org80ce3ec"><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-orgd2d0dcc" class="outline-3">
|
||||
<h3 id="orgd2d0dcc"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org29416a5" class="outline-3">
|
||||
<h3 id="org29416a5"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#org8a25648">1. Context</a>
|
||||
<li><a href="#org1782b55">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0cf4961">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf511efa">1.2. Access functions</a></li>
|
||||
<li><a href="#org6970708">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org772e17c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc46b68d">1.5. Test</a></li>
|
||||
<li><a href="#org74b2570">1.1. Data structure</a></li>
|
||||
<li><a href="#org3805bcb">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdd71c0a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8fc056d">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd9f6f70">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org45a4c49">2. Computation</a>
|
||||
<li><a href="#orge3389be">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgac6d35d">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgdbef135">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org80a5013">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd7f31f1">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd6f8666">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org85ff544">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org22c648b">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd8fe775">2.1.1. Get</a></li>
|
||||
<li><a href="#org069e981">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge28365f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org915a5b9">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgdcab23d">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09f5c16">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga52ae38">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org52af3bc">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb0e8788">2.2.2. Provide</a></li>
|
||||
<li><a href="#org181e638">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org88f68ea">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgbf5f858">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf1e94d4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org90074ee">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgccdf536">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-org8a25648" class="outline-2">
|
||||
<h2 id="org8a25648"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1782b55" class="outline-2">
|
||||
<h2 id="org1782b55"><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:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf4961" class="outline-3">
|
||||
<h3 id="org0cf4961"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org74b2570" class="outline-3">
|
||||
<h3 id="org74b2570"><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> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf511efa" class="outline-3">
|
||||
<h3 id="orgf511efa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3805bcb" class="outline-3">
|
||||
<h3 id="org3805bcb"><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
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6970708" class="outline-3">
|
||||
<h3 id="org6970708"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdd71c0a" class="outline-3">
|
||||
<h3 id="orgdd71c0a"><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
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org772e17c" class="outline-3">
|
||||
<h3 id="org772e17c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org8fc056d" class="outline-3">
|
||||
<h3 id="org8fc056d"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc46b68d" class="outline-3">
|
||||
<h3 id="orgc46b68d"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd9f6f70" class="outline-3">
|
||||
<h3 id="orgd9f6f70"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org45a4c49" class="outline-2">
|
||||
<h2 id="org45a4c49"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge3389be" class="outline-2">
|
||||
<h2 id="orge3389be"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgac6d35d" class="outline-3">
|
||||
<h3 id="orgac6d35d"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgdbef135" class="outline-3">
|
||||
<h3 id="orgdbef135"><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-org80a5013" class="outline-4">
|
||||
<h4 id="org80a5013"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd8fe775" class="outline-4">
|
||||
<h4 id="orgd8fe775"><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>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7f31f1" class="outline-4">
|
||||
<h4 id="orgd7f31f1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org069e981" class="outline-4">
|
||||
<h4 id="org069e981"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6f8666" class="outline-4">
|
||||
<h4 id="orgd6f8666"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge28365f" class="outline-4">
|
||||
<h4 id="orge28365f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgfa83a6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2875ffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85ff544" class="outline-4">
|
||||
<h4 id="org85ff544"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org915a5b9" class="outline-4">
|
||||
<h4 id="org915a5b9"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org453e5e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ce785a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22c648b" class="outline-4">
|
||||
<h4 id="org22c648b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgdcab23d" class="outline-4">
|
||||
<h4 id="orgdcab23d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09f5c16" class="outline-3">
|
||||
<h3 id="org09f5c16"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga52ae38" class="outline-3">
|
||||
<h3 id="orga52ae38"><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-org52af3bc" class="outline-4">
|
||||
<h4 id="org52af3bc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbf5f858" class="outline-4">
|
||||
<h4 id="orgbf5f858"><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>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e8788" class="outline-4">
|
||||
<h4 id="orgb0e8788"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf1e94d4" class="outline-4">
|
||||
<h4 id="orgf1e94d4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org181e638" class="outline-4">
|
||||
<h4 id="org181e638"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org90074ee" class="outline-4">
|
||||
<h4 id="org90074ee"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd10534a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8de7bb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88f68ea" class="outline-4">
|
||||
<h4 id="org88f68ea"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgccdf536" class="outline-4">
|
||||
<h4 id="orgccdf536"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgad75d2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89f6d38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#org0e2b461">1. Squared distance</a>
|
||||
<li><a href="#orgc59a982">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6c5333b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org92512d7">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1bd0afc">1.1.1. Performance</a></li>
|
||||
<li><a href="#org0e9537b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0f3089">2. Distance</a>
|
||||
<li><a href="#org28ea1f8">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgde2c3f9">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org248d232">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc4b1569">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org244e977">2.1.2. C header</a></li>
|
||||
<li><a href="#orge96c8c3">2.1.3. Source</a></li>
|
||||
<li><a href="#orgffe96fe">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgce0d19e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc6b2e41">2.1.2. C header</a></li>
|
||||
<li><a href="#org4e8a0ce">2.1.3. Source</a></li>
|
||||
<li><a href="#orga9dcc02">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a5aaea">3. Rescaled Distance</a>
|
||||
<li><a href="#orgff761d4">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8070dbc">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org8f1937b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4d49004">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org701f401">3.1.2. C header</a></li>
|
||||
<li><a href="#orgde39ab7">3.1.3. Source</a></li>
|
||||
<li><a href="#org5b26e89">3.1.4. Performance</a></li>
|
||||
<li><a href="#org898b18d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org732a996">3.1.2. C header</a></li>
|
||||
<li><a href="#org920184b">3.1.3. Source</a></li>
|
||||
<li><a href="#org52677a9">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdca8dc">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org6c6a831">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9eb4503">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orge45bbd6">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2b461" class="outline-2">
|
||||
<h2 id="org0e2b461"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgc59a982" class="outline-2">
|
||||
<h2 id="orgc59a982"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6c5333b" class="outline-3">
|
||||
<h3 id="org6c5333b"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org92512d7" class="outline-3">
|
||||
<h3 id="org92512d7"><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="org28fac97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca1056e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bd0afc" class="outline-4">
|
||||
<h4 id="org1bd0afc"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org0e9537b" class="outline-4">
|
||||
<h4 id="org0e9537b"><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-orga0f3089" class="outline-2">
|
||||
<h2 id="orga0f3089"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org28ea1f8" class="outline-2">
|
||||
<h2 id="org28ea1f8"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgde2c3f9" class="outline-3">
|
||||
<h3 id="orgde2c3f9"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org248d232" class="outline-3">
|
||||
<h3 id="org248d232"><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="orge640ae4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc960b3f" 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-orgc4b1569" class="outline-4">
|
||||
<h4 id="orgc4b1569"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgce0d19e" class="outline-4">
|
||||
<h4 id="orgce0d19e"><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-org244e977" class="outline-4">
|
||||
<h4 id="org244e977"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc6b2e41" class="outline-4">
|
||||
<h4 id="orgc6b2e41"><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-orge96c8c3" class="outline-4">
|
||||
<h4 id="orge96c8c3"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4e8a0ce" class="outline-4">
|
||||
<h4 id="org4e8a0ce"><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-orgffe96fe" class="outline-4">
|
||||
<h4 id="orgffe96fe"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga9dcc02" class="outline-4">
|
||||
<h4 id="orga9dcc02"><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-org2a5aaea" class="outline-2">
|
||||
<h2 id="org2a5aaea"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgff761d4" class="outline-2">
|
||||
<h2 id="orgff761d4"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8070dbc" class="outline-3">
|
||||
<h3 id="org8070dbc"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org8f1937b" class="outline-3">
|
||||
<h3 id="org8f1937b"><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="org32f7490" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc21cdd" 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-org4d49004" class="outline-4">
|
||||
<h4 id="org4d49004"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org898b18d" class="outline-4">
|
||||
<h4 id="org898b18d"><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-org701f401" class="outline-4">
|
||||
<h4 id="org701f401"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org732a996" class="outline-4">
|
||||
<h4 id="org732a996"><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-orgde39ab7" class="outline-4">
|
||||
<h4 id="orgde39ab7"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org920184b" class="outline-4">
|
||||
<h4 id="org920184b"><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-org5b26e89" class="outline-4">
|
||||
<h4 id="org5b26e89"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org52677a9" class="outline-4">
|
||||
<h4 id="org52677a9"><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-orgbdca8dc" class="outline-2">
|
||||
<h2 id="orgbdca8dc"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org6c6a831" class="outline-2">
|
||||
<h2 id="org6c6a831"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9eb4503" class="outline-3">
|
||||
<h3 id="org9eb4503"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orge45bbd6" class="outline-3">
|
||||
<h3 id="orge45bbd6"><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="org58ef299" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac08704" 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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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="#org40424f1">1. Context</a>
|
||||
<li><a href="#orgcd67312">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga9870d9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfb1f240">1.2. Access functions</a>
|
||||
<li><a href="#org8a4fbf5">1.1. Data structure</a></li>
|
||||
<li><a href="#org7646c6f">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5a1b7de">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org453bbda">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org838ed46">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgb4ccb7e">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org197b150">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org29abfec">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgabbdc31">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgb99d787">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39d7f50">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge3da997">1.4. Test</a></li>
|
||||
<li><a href="#org412545c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf8921e8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3eb6623">2. Computation</a>
|
||||
<li><a href="#org6c8f370">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8f2a8ef">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org73953f5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4c1e8c5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc883de5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8062309">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd793f6e">2.1.1. Get</a></li>
|
||||
<li><a href="#org68ef813">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcbc1239">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6be2dfc">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orga73adcf">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org068a0d1">2.2.1. Get</a></li>
|
||||
<li><a href="#org8549399">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5765d5e">2.2.3. Test</a></li>
|
||||
<li><a href="#org6580c1a">2.2.1. Get</a></li>
|
||||
<li><a href="#org98afa8b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga63ef7c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ef8c43">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#org74639bb">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org8c53533">2.3.1. Get</a></li>
|
||||
<li><a href="#org3f330d3">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7162dfa">2.3.3. Test</a></li>
|
||||
<li><a href="#orgcb3a157">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf1d36d2">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4655608">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3507221">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org0dd6f3a">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgedf1e71">2.4.1. Get</a></li>
|
||||
<li><a href="#org426b74d">2.4.2. Compute</a></li>
|
||||
<li><a href="#org40629c4">2.4.3. Test</a></li>
|
||||
<li><a href="#orgdaca409">2.4.1. Get</a></li>
|
||||
<li><a href="#org4fd7805">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0c23940">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04b482d">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgcd0d502">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf76129">2.5.1. Get</a></li>
|
||||
<li><a href="#org78b835d">2.5.2. Compute</a></li>
|
||||
<li><a href="#org887cf6e">2.5.3. Test</a></li>
|
||||
<li><a href="#orgbe01ffd">2.5.1. Get</a></li>
|
||||
<li><a href="#orgce1f483">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgfcf3a0f">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee8bfa9">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgbdb5d38">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5b6a266">2.6.1. Get</a></li>
|
||||
<li><a href="#orgc10c415">2.6.2. Compute</a></li>
|
||||
<li><a href="#org82e9fc5">2.6.3. Test</a></li>
|
||||
<li><a href="#org77df64e">2.6.1. Get</a></li>
|
||||
<li><a href="#orgedec91e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org905d99a">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc188c18">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orge3e8ad4">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgee9af10">2.7.1. Get</a></li>
|
||||
<li><a href="#org670d7fa">2.7.2. Compute</a></li>
|
||||
<li><a href="#org1a28419">2.7.3. Test</a></li>
|
||||
<li><a href="#org6bafe2c">2.7.1. Get</a></li>
|
||||
<li><a href="#org82e4283">2.7.2. Compute</a></li>
|
||||
<li><a href="#org2461099">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org816c162">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org9859222">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge43cca0">2.8.1. Get</a></li>
|
||||
<li><a href="#org976ae63">2.8.2. Compute</a></li>
|
||||
<li><a href="#orga979d7c">2.8.3. Test</a></li>
|
||||
<li><a href="#orgbc36eae">2.8.1. Get</a></li>
|
||||
<li><a href="#org761da9f">2.8.2. Compute</a></li>
|
||||
<li><a href="#org009aa87">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4471f6f">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgb4afeec">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40424f1" class="outline-2">
|
||||
<h2 id="org40424f1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcd67312" class="outline-2">
|
||||
<h2 id="orgcd67312"><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:
|
||||
@ -615,8 +615,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9870d9" class="outline-3">
|
||||
<h3 id="orga9870d9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8a4fbf5" class="outline-3">
|
||||
<h3 id="org8a4fbf5"><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">
|
||||
@ -699,8 +699,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb1f240" class="outline-3">
|
||||
<h3 id="orgfb1f240"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7646c6f" class="outline-3">
|
||||
<h3 id="org7646c6f"><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
|
||||
@ -712,12 +712,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a1b7de" class="outline-4">
|
||||
<h4 id="org5a1b7de"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org197b150" class="outline-4">
|
||||
<h4 id="org197b150"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org453bbda" class="outline-4">
|
||||
<h4 id="org453bbda"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org29abfec" class="outline-4">
|
||||
<h4 id="org29abfec"><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
|
||||
@ -726,12 +726,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org838ed46" class="outline-4">
|
||||
<h4 id="org838ed46"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgabbdc31" class="outline-4">
|
||||
<h4 id="orgabbdc31"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4ccb7e" class="outline-4">
|
||||
<h4 id="orgb4ccb7e"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgb99d787" class="outline-4">
|
||||
<h4 id="orgb99d787"><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
|
||||
@ -781,8 +781,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39d7f50" class="outline-3">
|
||||
<h3 id="org39d7f50"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org412545c" class="outline-3">
|
||||
<h3 id="org412545c"><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
|
||||
@ -862,8 +862,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3da997" class="outline-3">
|
||||
<h3 id="orge3da997"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf8921e8" class="outline-3">
|
||||
<h3 id="orgf8921e8"><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>*/
|
||||
@ -968,8 +968,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb6623" class="outline-2">
|
||||
<h2 id="org3eb6623"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6c8f370" class="outline-2">
|
||||
<h2 id="org6c8f370"><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
|
||||
@ -982,12 +982,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f2a8ef" class="outline-3">
|
||||
<h3 id="org8f2a8ef"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org73953f5" class="outline-3">
|
||||
<h3 id="org73953f5"><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-org4c1e8c5" class="outline-4">
|
||||
<h4 id="org4c1e8c5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd793f6e" class="outline-4">
|
||||
<h4 id="orgd793f6e"><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>);
|
||||
@ -996,10 +996,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc883de5" class="outline-4">
|
||||
<h4 id="orgc883de5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org68ef813" class="outline-4">
|
||||
<h4 id="org68ef813"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga31a88f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50adcaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1104,8 +1104,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8062309" class="outline-4">
|
||||
<h4 id="org8062309"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgcbc1239" class="outline-4">
|
||||
<h4 id="orgcbc1239"><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>));
|
||||
@ -1139,8 +1139,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6be2dfc" class="outline-3">
|
||||
<h3 id="org6be2dfc"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orga73adcf" class="outline-3">
|
||||
<h3 id="orga73adcf"><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
|
||||
@ -1158,8 +1158,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org068a0d1" class="outline-4">
|
||||
<h4 id="org068a0d1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6580c1a" class="outline-4">
|
||||
<h4 id="org6580c1a"><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>);
|
||||
@ -1168,10 +1168,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8549399" class="outline-4">
|
||||
<h4 id="org8549399"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org98afa8b" class="outline-4">
|
||||
<h4 id="org98afa8b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc8ea469" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf131a33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1284,8 +1284,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5765d5e" class="outline-4">
|
||||
<h4 id="org5765d5e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga63ef7c" class="outline-4">
|
||||
<h4 id="orga63ef7c"><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>));
|
||||
@ -1319,8 +1319,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ef8c43" class="outline-3">
|
||||
<h3 id="org0ef8c43"><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-org74639bb" class="outline-3">
|
||||
<h3 id="org74639bb"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1332,8 +1332,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c53533" class="outline-4">
|
||||
<h4 id="org8c53533"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgcb3a157" class="outline-4">
|
||||
<h4 id="orgcb3a157"><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>);
|
||||
@ -1342,10 +1342,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f330d3" class="outline-4">
|
||||
<h4 id="org3f330d3"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf1d36d2" class="outline-4">
|
||||
<h4 id="orgf1d36d2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd003206" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf053fb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1458,8 +1458,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7162dfa" class="outline-4">
|
||||
<h4 id="org7162dfa"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4655608" class="outline-4">
|
||||
<h4 id="org4655608"><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>));
|
||||
@ -1494,8 +1494,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3507221" class="outline-3">
|
||||
<h3 id="org3507221"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org0dd6f3a" class="outline-3">
|
||||
<h3 id="org0dd6f3a"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1513,8 +1513,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedf1e71" class="outline-4">
|
||||
<h4 id="orgedf1e71"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdaca409" class="outline-4">
|
||||
<h4 id="orgdaca409"><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_potential</span>);
|
||||
@ -1523,10 +1523,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org426b74d" class="outline-4">
|
||||
<h4 id="org426b74d"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org4fd7805" class="outline-4">
|
||||
<h4 id="org4fd7805"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgee1f55d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org911b3c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40629c4" class="outline-4">
|
||||
<h4 id="org40629c4"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0c23940" class="outline-4">
|
||||
<h4 id="org0c23940"><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_potential</span>[walk_num];
|
||||
@ -1655,12 +1655,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org04b482d" class="outline-3">
|
||||
<h3 id="org04b482d"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgcd0d502" class="outline-3">
|
||||
<h3 id="orgcd0d502"><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-orgcf76129" class="outline-4">
|
||||
<h4 id="orgcf76129"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgbe01ffd" class="outline-4">
|
||||
<h4 id="orgbe01ffd"><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>);
|
||||
@ -1669,10 +1669,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78b835d" class="outline-4">
|
||||
<h4 id="org78b835d"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgce1f483" class="outline-4">
|
||||
<h4 id="orgce1f483"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgc01d1be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf291f59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1797,8 +1797,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org887cf6e" class="outline-4">
|
||||
<h4 id="org887cf6e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgfcf3a0f" class="outline-4">
|
||||
<h4 id="orgfcf3a0f"><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">
|
||||
@ -1846,8 +1846,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee8bfa9" class="outline-3">
|
||||
<h3 id="orgee8bfa9"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgbdb5d38" class="outline-3">
|
||||
<h3 id="orgbdb5d38"><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
|
||||
@ -1865,8 +1865,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b6a266" class="outline-4">
|
||||
<h4 id="org5b6a266"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org77df64e" class="outline-4">
|
||||
<h4 id="org77df64e"><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>);
|
||||
@ -1876,10 +1876,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc10c415" class="outline-4">
|
||||
<h4 id="orgc10c415"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgedec91e" class="outline-4">
|
||||
<h4 id="orgedec91e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgaa4e0ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01a0616" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2019,8 +2019,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82e9fc5" class="outline-4">
|
||||
<h4 id="org82e9fc5"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org905d99a" class="outline-4">
|
||||
<h4 id="org905d99a"><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">
|
||||
@ -2058,8 +2058,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc188c18" class="outline-3">
|
||||
<h3 id="orgc188c18"><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-orge3e8ad4" class="outline-3">
|
||||
<h3 id="orge3e8ad4"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2071,8 +2071,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee9af10" class="outline-4">
|
||||
<h4 id="orgee9af10"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org6bafe2c" class="outline-4">
|
||||
<h4 id="org6bafe2c"><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>);
|
||||
@ -2081,10 +2081,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org670d7fa" class="outline-4">
|
||||
<h4 id="org670d7fa"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org82e4283" class="outline-4">
|
||||
<h4 id="org82e4283"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgc6fd58a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e1ed9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2225,8 +2225,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a28419" class="outline-4">
|
||||
<h4 id="org1a28419"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org2461099" class="outline-4">
|
||||
<h4 id="org2461099"><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">
|
||||
@ -2269,8 +2269,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org816c162" class="outline-3">
|
||||
<h3 id="org816c162"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org9859222" class="outline-3">
|
||||
<h3 id="org9859222"><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
|
||||
@ -2288,8 +2288,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge43cca0" class="outline-4">
|
||||
<h4 id="orge43cca0"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc36eae" class="outline-4">
|
||||
<h4 id="orgbc36eae"><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_potential</span>);
|
||||
@ -2298,10 +2298,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org976ae63" class="outline-4">
|
||||
<h4 id="org976ae63"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org761da9f" class="outline-4">
|
||||
<h4 id="org761da9f"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgc2a0069" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9616242" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2435,8 +2435,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga979d7c" class="outline-4">
|
||||
<h4 id="orga979d7c"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org009aa87" class="outline-4">
|
||||
<h4 id="org009aa87"><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_potential</span>[walk_num];
|
||||
@ -2449,14 +2449,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4471f6f" class="outline-3">
|
||||
<h3 id="org4471f6f"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgb4afeec" class="outline-3">
|
||||
<h3 id="orgb4afeec"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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>
|
||||
@ -311,20 +311,24 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0a1e3c9">-</a></li>
|
||||
<li><a href="#org1d94b8d">1. Decoding errors</a></li>
|
||||
<li><a href="#org4b041c9">2. Data structure in context</a></li>
|
||||
<li><a href="#org6038fb5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgccd1834">4. Get the error</a></li>
|
||||
<li><a href="#org0066eee">5. Failing</a></li>
|
||||
<li><a href="#orgaae7755">6. Last error</a></li>
|
||||
<li><a href="#orgad2cbc1">-</a></li>
|
||||
<li><a href="#org09879e1">1. Decoding errors</a></li>
|
||||
<li><a href="#orga91084d">2. Data structure in context</a></li>
|
||||
<li><a href="#orga539410">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbd6488b">4. Get the error</a></li>
|
||||
<li><a href="#orga2c7c81">5. Failing</a></li>
|
||||
<li><a href="#orge023dd7">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org25d2e8e">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a1e3c9" class="outline-2">
|
||||
<h2 id="org0a1e3c9">-</h2>
|
||||
<div class="outline-text-2" id="text-org0a1e3c9">
|
||||
<div id="outline-container-orgad2cbc1" class="outline-2">
|
||||
<h2 id="orgad2cbc1">-</h2>
|
||||
<div class="outline-text-2" id="text-orgad2cbc1">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -335,7 +339,7 @@ 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="org51d8f61"><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="org0798f6c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -352,7 +356,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org6ecf75c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0be6fa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -560,8 +564,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d94b8d" class="outline-2">
|
||||
<h2 id="org1d94b8d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org09879e1" class="outline-2">
|
||||
<h2 id="org09879e1"><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
|
||||
@ -579,8 +583,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4b041c9" class="outline-2">
|
||||
<h2 id="org4b041c9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orga91084d" class="outline-2">
|
||||
<h2 id="orga91084d"><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
|
||||
@ -603,8 +607,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6038fb5" class="outline-2">
|
||||
<h2 id="org6038fb5"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orga539410" class="outline-2">
|
||||
<h2 id="orga539410"><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>.
|
||||
@ -623,8 +627,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgccd1834" class="outline-2">
|
||||
<h2 id="orgccd1834"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbd6488b" class="outline-2">
|
||||
<h2 id="orgbd6488b"><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
|
||||
@ -643,8 +647,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0066eee" class="outline-2">
|
||||
<h2 id="org0066eee"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orga2c7c81" class="outline-2">
|
||||
<h2 id="orga2c7c81"><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
|
||||
@ -681,8 +685,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaae7755" class="outline-2">
|
||||
<h2 id="orgaae7755"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orge023dd7" class="outline-2">
|
||||
<h2 id="orge023dd7"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -694,11 +698,14 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org25d2e8e" class="outline-3">
|
||||
<h3 id="org25d2e8e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org94fd539">1. Python</a>
|
||||
<li><a href="#org7ceb364">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa5d249">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org5b2073c">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a4ed74">2. Fortran</a>
|
||||
<li><a href="#org23b7ff1">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org5e4b872">2.1. Checking errors</a></li>
|
||||
<li><a href="#org620b0de">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org446e9e5">2.1. Checking errors</a></li>
|
||||
<li><a href="#org59725d0">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94fd539" class="outline-2">
|
||||
<h2 id="org94fd539"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org7ceb364" class="outline-2">
|
||||
<h2 id="org7ceb364"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgaa5d249" class="outline-3">
|
||||
<h3 id="orgaa5d249"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org5b2073c" class="outline-3">
|
||||
<h3 id="org5b2073c"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a4ed74" class="outline-2">
|
||||
<h2 id="org7a4ed74"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org23b7ff1" class="outline-2">
|
||||
<h2 id="org23b7ff1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5e4b872" class="outline-3">
|
||||
<h3 id="org5e4b872"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org446e9e5" class="outline-3">
|
||||
<h3 id="org446e9e5"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orga952ff4"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org71a5db6"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org620b0de" class="outline-3">
|
||||
<h3 id="org620b0de"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org59725d0" class="outline-3">
|
||||
<h3 id="org59725d0"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#org73fc0ae">1. Introduction</a></li>
|
||||
<li><a href="#org1bb988c">2. Context</a>
|
||||
<li><a href="#org6d9f307">1. Introduction</a></li>
|
||||
<li><a href="#org8da7103">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4fc47ea">2.1. Data structure</a></li>
|
||||
<li><a href="#org29edecf">2.2. Access functions</a></li>
|
||||
<li><a href="#org09c7575">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgecaaaa9">2.4. Test</a></li>
|
||||
<li><a href="#org46f8b01">2.1. Data structure</a></li>
|
||||
<li><a href="#org6f8e483">2.2. Access functions</a></li>
|
||||
<li><a href="#orgfa936b0">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org8d1eb9b">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ede7d2">3. Computation</a>
|
||||
<li><a href="#orgd2bd796">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6317faa">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orga014898">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge255433">3.1.1. Get</a></li>
|
||||
<li><a href="#org563543a">3.1.2. Compute</a></li>
|
||||
<li><a href="#org7d0c803">3.1.3. Test</a></li>
|
||||
<li><a href="#orgb322479">3.1.1. Get</a></li>
|
||||
<li><a href="#org516db81">3.1.2. Compute</a></li>
|
||||
<li><a href="#orgb50bbfe">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74b1b06">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org178063a">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgca71ba3">3.2.1. Get</a></li>
|
||||
<li><a href="#org3cb9d1c">3.2.2. Compute</a></li>
|
||||
<li><a href="#org101f921">3.2.3. Test</a></li>
|
||||
<li><a href="#orgc64f66b">3.2.1. Get</a></li>
|
||||
<li><a href="#org5a47f3d">3.2.2. Compute</a></li>
|
||||
<li><a href="#org1cd601b">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b5d491">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org57b8c90">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org84de06c">3.3.1. Get</a></li>
|
||||
<li><a href="#org1e93a04">3.3.2. Compute</a></li>
|
||||
<li><a href="#org28e194c">3.3.3. Test</a></li>
|
||||
<li><a href="#org9b7d797">3.3.1. Get</a></li>
|
||||
<li><a href="#orga3062a4">3.3.2. Compute</a></li>
|
||||
<li><a href="#org7b45338">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e99c1c">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org7767fd6">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org06eb0ec">3.4.1. Get</a></li>
|
||||
<li><a href="#org7a5e1d4">3.4.2. Compute</a></li>
|
||||
<li><a href="#org5f451f1">3.4.3. Test</a></li>
|
||||
<li><a href="#org92d7efc">3.4.1. Get</a></li>
|
||||
<li><a href="#orgc4a46c9">3.4.2. Compute</a></li>
|
||||
<li><a href="#org6efc9e7">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3595e0e">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgb10100b">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7805ab5">3.5.1. Get</a></li>
|
||||
<li><a href="#org352bb01">3.5.2. Compute</a></li>
|
||||
<li><a href="#org2534b47">3.5.3. Test</a></li>
|
||||
<li><a href="#org2f71d38">3.5.1. Get</a></li>
|
||||
<li><a href="#org5de1fff">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgdcd237f">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc117670">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgb51d36c">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org714d460">3.6.1. Get</a></li>
|
||||
<li><a href="#org15c541b">3.6.2. Compute</a></li>
|
||||
<li><a href="#org039ab16">3.6.3. Test</a></li>
|
||||
<li><a href="#org0b6471f">3.6.1. Get</a></li>
|
||||
<li><a href="#org4adb8aa">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgee601a4">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67c1bed">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org3874a31">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org5fb9202">3.7.1. Get</a></li>
|
||||
<li><a href="#orgc04a174">3.7.2. Compute</a></li>
|
||||
<li><a href="#org17ee866">3.7.3. Test</a></li>
|
||||
<li><a href="#orgac395d4">3.7.1. Get</a></li>
|
||||
<li><a href="#orgebcae58">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgf44dc1c">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2317843">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgbee89f3">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd412d4">3.8.1. Get</a></li>
|
||||
<li><a href="#orge4a19a6">3.8.2. Compute</a></li>
|
||||
<li><a href="#org3fde8f8">3.8.3. Test</a></li>
|
||||
<li><a href="#org55e1577">3.8.1. Get</a></li>
|
||||
<li><a href="#org664a707">3.8.2. Compute</a></li>
|
||||
<li><a href="#orge504f93">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d6bcaf">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgf3cb0fd">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgda79121">3.9.1. Get</a></li>
|
||||
<li><a href="#orgfd9b2a4">3.9.2. Compute</a></li>
|
||||
<li><a href="#org64b3927">3.9.3. Test</a></li>
|
||||
<li><a href="#org8e6d8ea">3.9.1. Get</a></li>
|
||||
<li><a href="#org264ed2e">3.9.2. Compute</a></li>
|
||||
<li><a href="#org27e6fbd">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8cbdf5">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgecafaf3">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge30f3f3">3.10.1. Get</a></li>
|
||||
<li><a href="#org69855ac">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgd0a1400">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgc55551c">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org932ae71">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgc84d291">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org1816376">3.10.7. Test</a></li>
|
||||
<li><a href="#orgaf9f12d">3.10.1. Get</a></li>
|
||||
<li><a href="#org9d85d6f">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org881eb80">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgd9cd4a7">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8092438">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgfef29e5">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org5dcdade">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org316c3e8">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgacbe0fa">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa26539">3.11.1. Get</a></li>
|
||||
<li><a href="#org22a8ecb">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgc575990">3.11.3. Compute</a></li>
|
||||
<li><a href="#org7bb1d1f">3.11.4. Test</a></li>
|
||||
<li><a href="#org0c95f11">3.11.1. Get</a></li>
|
||||
<li><a href="#org8b5eff1">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org045a80f">3.11.3. Compute</a></li>
|
||||
<li><a href="#org96f959c">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org259c294">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org161e78e">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org8b2ad91">3.12.1. Get</a></li>
|
||||
<li><a href="#orgc80c86f">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org98c4589">3.12.3. Compute</a></li>
|
||||
<li><a href="#org13ded88">3.12.4. Test</a></li>
|
||||
<li><a href="#org4b593b0">3.12.1. Get</a></li>
|
||||
<li><a href="#org6c228b0">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org7c74c23">3.12.3. Compute</a></li>
|
||||
<li><a href="#org1df4fb1">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-org73fc0ae" class="outline-2">
|
||||
<h2 id="org73fc0ae"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6d9f307" class="outline-2">
|
||||
<h2 id="org6d9f307"><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
|
||||
@ -522,14 +522,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bb988c" class="outline-2">
|
||||
<h2 id="org1bb988c"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org8da7103" class="outline-2">
|
||||
<h2 id="org8da7103"><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="orgc471be3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2bda817" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -820,8 +820,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fc47ea" class="outline-3">
|
||||
<h3 id="org4fc47ea"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org46f8b01" class="outline-3">
|
||||
<h3 id="org46f8b01"><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>{
|
||||
@ -912,8 +912,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29edecf" class="outline-3">
|
||||
<h3 id="org29edecf"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6f8e483" class="outline-3">
|
||||
<h3 id="org6f8e483"><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
|
||||
@ -933,8 +933,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09c7575" class="outline-3">
|
||||
<h3 id="org09c7575"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfa936b0" class="outline-3">
|
||||
<h3 id="orgfa936b0"><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
|
||||
@ -959,8 +959,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecaaaa9" class="outline-3">
|
||||
<h3 id="orgecaaaa9"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org8d1eb9b" class="outline-3">
|
||||
<h3 id="org8d1eb9b"><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>*/
|
||||
@ -1092,8 +1092,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ede7d2" class="outline-2">
|
||||
<h2 id="org1ede7d2"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-orgd2bd796" class="outline-2">
|
||||
<h2 id="orgd2bd796"><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
|
||||
@ -1106,8 +1106,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6317faa" class="outline-3">
|
||||
<h3 id="org6317faa"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orga014898" class="outline-3">
|
||||
<h3 id="orga014898"><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
|
||||
@ -1122,8 +1122,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge255433" class="outline-4">
|
||||
<h4 id="orge255433"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb322479" class="outline-4">
|
||||
<h4 id="orgb322479"><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>
|
||||
@ -1135,10 +1135,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org563543a" class="outline-4">
|
||||
<h4 id="org563543a"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org516db81" class="outline-4">
|
||||
<h4 id="org516db81"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org9435cdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga51dacd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1274,8 +1274,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d0c803" class="outline-4">
|
||||
<h4 id="org7d0c803"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb50bbfe" class="outline-4">
|
||||
<h4 id="orgb50bbfe"><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>));
|
||||
@ -1326,8 +1326,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74b1b06" class="outline-3">
|
||||
<h3 id="org74b1b06"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org178063a" class="outline-3">
|
||||
<h3 id="org178063a"><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>
|
||||
@ -1342,8 +1342,8 @@ 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-orgca71ba3" class="outline-4">
|
||||
<h4 id="orgca71ba3"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc64f66b" class="outline-4">
|
||||
<h4 id="orgc64f66b"><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>
|
||||
@ -1355,10 +1355,10 @@ 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-org3cb9d1c" class="outline-4">
|
||||
<h4 id="org3cb9d1c"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5a47f3d" class="outline-4">
|
||||
<h4 id="org5a47f3d"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org71eb7f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc34dc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1585,8 +1585,8 @@ 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-org101f921" class="outline-4">
|
||||
<h4 id="org101f921"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1cd601b" class="outline-4">
|
||||
<h4 id="org1cd601b"><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>*/
|
||||
@ -1604,8 +1604,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b5d491" class="outline-3">
|
||||
<h3 id="org0b5d491"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org57b8c90" class="outline-3">
|
||||
<h3 id="org57b8c90"><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
|
||||
@ -1620,8 +1620,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org84de06c" class="outline-4">
|
||||
<h4 id="org84de06c"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9b7d797" class="outline-4">
|
||||
<h4 id="org9b7d797"><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>
|
||||
@ -1633,10 +1633,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e93a04" class="outline-4">
|
||||
<h4 id="org1e93a04"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orga3062a4" class="outline-4">
|
||||
<h4 id="orga3062a4"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orge470260" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8fcac0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1998,8 +1998,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org28e194c" class="outline-4">
|
||||
<h4 id="org28e194c"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org7b45338" class="outline-4">
|
||||
<h4 id="org7b45338"><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>*/
|
||||
@ -2020,8 +2020,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e99c1c" class="outline-3">
|
||||
<h3 id="org8e99c1c"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org7767fd6" class="outline-3">
|
||||
<h3 id="org7767fd6"><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>
|
||||
@ -2036,8 +2036,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org06eb0ec" class="outline-4">
|
||||
<h4 id="org06eb0ec"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org92d7efc" class="outline-4">
|
||||
<h4 id="org92d7efc"><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>
|
||||
@ -2049,10 +2049,10 @@ 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-org7a5e1d4" class="outline-4">
|
||||
<h4 id="org7a5e1d4"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc4a46c9" class="outline-4">
|
||||
<h4 id="orgc4a46c9"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org848bd06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c8cc31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2305,8 +2305,8 @@ 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-org5f451f1" class="outline-4">
|
||||
<h4 id="org5f451f1"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6efc9e7" class="outline-4">
|
||||
<h4 id="org6efc9e7"><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>*/
|
||||
@ -2324,8 +2324,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3595e0e" class="outline-3">
|
||||
<h3 id="org3595e0e"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgb10100b" class="outline-3">
|
||||
<h3 id="orgb10100b"><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
|
||||
@ -2338,8 +2338,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7805ab5" class="outline-4">
|
||||
<h4 id="org7805ab5"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2f71d38" class="outline-4">
|
||||
<h4 id="org2f71d38"><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>
|
||||
@ -2351,10 +2351,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org352bb01" class="outline-4">
|
||||
<h4 id="org352bb01"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org5de1fff" class="outline-4">
|
||||
<h4 id="org5de1fff"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org885d39d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca311b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2559,8 +2559,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2534b47" class="outline-4">
|
||||
<h4 id="org2534b47"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgdcd237f" class="outline-4">
|
||||
<h4 id="orgdcd237f"><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>*/
|
||||
@ -2582,8 +2582,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc117670" class="outline-3">
|
||||
<h3 id="orgc117670"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgb51d36c" class="outline-3">
|
||||
<h3 id="orgb51d36c"><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
|
||||
@ -2601,8 +2601,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org714d460" class="outline-4">
|
||||
<h4 id="org714d460"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org0b6471f" class="outline-4">
|
||||
<h4 id="org0b6471f"><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>
|
||||
@ -2614,10 +2614,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15c541b" class="outline-4">
|
||||
<h4 id="org15c541b"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org4adb8aa" class="outline-4">
|
||||
<h4 id="org4adb8aa"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org4393820" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06271f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2946,8 +2946,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org039ab16" class="outline-4">
|
||||
<h4 id="org039ab16"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgee601a4" class="outline-4">
|
||||
<h4 id="orgee601a4"><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>));
|
||||
@ -2969,8 +2969,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67c1bed" class="outline-3">
|
||||
<h3 id="org67c1bed"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org3874a31" class="outline-3">
|
||||
<h3 id="org3874a31"><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
|
||||
@ -2985,8 +2985,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5fb9202" class="outline-4">
|
||||
<h4 id="org5fb9202"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgac395d4" class="outline-4">
|
||||
<h4 id="orgac395d4"><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>
|
||||
@ -2998,10 +2998,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc04a174" class="outline-4">
|
||||
<h4 id="orgc04a174"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgebcae58" class="outline-4">
|
||||
<h4 id="orgebcae58"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgf5c00ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c1ca0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3179,8 +3179,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17ee866" class="outline-4">
|
||||
<h4 id="org17ee866"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgf44dc1c" class="outline-4">
|
||||
<h4 id="orgf44dc1c"><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>
|
||||
@ -3202,8 +3202,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2317843" class="outline-3">
|
||||
<h3 id="org2317843"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgbee89f3" class="outline-3">
|
||||
<h3 id="orgbee89f3"><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
|
||||
@ -3221,8 +3221,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd412d4" class="outline-4">
|
||||
<h4 id="orgcd412d4"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org55e1577" class="outline-4">
|
||||
<h4 id="org55e1577"><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>
|
||||
@ -3234,10 +3234,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4a19a6" class="outline-4">
|
||||
<h4 id="orge4a19a6"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org664a707" class="outline-4">
|
||||
<h4 id="org664a707"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org532c97e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc431521" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3454,8 +3454,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fde8f8" class="outline-4">
|
||||
<h4 id="org3fde8f8"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orge504f93" class="outline-4">
|
||||
<h4 id="orge504f93"><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>));
|
||||
@ -3477,8 +3477,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d6bcaf" class="outline-3">
|
||||
<h3 id="org0d6bcaf"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgf3cb0fd" class="outline-3">
|
||||
<h3 id="orgf3cb0fd"><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
|
||||
@ -3487,8 +3487,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgda79121" class="outline-4">
|
||||
<h4 id="orgda79121"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org8e6d8ea" class="outline-4">
|
||||
<h4 id="org8e6d8ea"><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>
|
||||
@ -3500,10 +3500,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd9b2a4" class="outline-4">
|
||||
<h4 id="orgfd9b2a4"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org264ed2e" class="outline-4">
|
||||
<h4 id="org264ed2e"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org0b144ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org182d659" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3703,8 +3703,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64b3927" class="outline-4">
|
||||
<h4 id="org64b3927"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org27e6fbd" class="outline-4">
|
||||
<h4 id="org27e6fbd"><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>));
|
||||
@ -3727,8 +3727,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8cbdf5" class="outline-3">
|
||||
<h3 id="orga8cbdf5"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgecafaf3" class="outline-3">
|
||||
<h3 id="orgecafaf3"><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
|
||||
@ -3737,8 +3737,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge30f3f3" class="outline-4">
|
||||
<h4 id="orge30f3f3"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf9f12d" class="outline-4">
|
||||
<h4 id="orgaf9f12d"><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>);
|
||||
@ -3751,10 +3751,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69855ac" class="outline-4">
|
||||
<h4 id="org69855ac"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org9d85d6f" class="outline-4">
|
||||
<h4 id="org9d85d6f"><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="orga47643b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cb3a1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3882,10 +3882,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0a1400" class="outline-4">
|
||||
<h4 id="orgd0a1400"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org881eb80" class="outline-4">
|
||||
<h4 id="org881eb80"><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="org72db7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0626fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4090,10 +4090,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc55551c" class="outline-4">
|
||||
<h4 id="orgc55551c"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgd9cd4a7" class="outline-4">
|
||||
<h4 id="orgd9cd4a7"><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="orgca4617c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e1e505" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4249,10 +4249,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org932ae71" class="outline-4">
|
||||
<h4 id="org932ae71"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org8092438" class="outline-4">
|
||||
<h4 id="org8092438"><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="orgd1a6804" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68a701d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4435,10 +4435,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc84d291" class="outline-4">
|
||||
<h4 id="orgc84d291"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgfef29e5" class="outline-4">
|
||||
<h4 id="orgfef29e5"><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="orgb1e1d16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3156d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4611,8 +4611,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1816376" class="outline-4">
|
||||
<h4 id="org1816376"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org5dcdade" class="outline-4">
|
||||
<h4 id="org5dcdade"><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>));
|
||||
@ -4634,8 +4634,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org316c3e8" class="outline-3">
|
||||
<h3 id="org316c3e8"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgacbe0fa" class="outline-3">
|
||||
<h3 id="orgacbe0fa"><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>
|
||||
@ -4647,8 +4647,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa26539" class="outline-4">
|
||||
<h4 id="orgfa26539"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org0c95f11" class="outline-4">
|
||||
<h4 id="org0c95f11"><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>
|
||||
@ -4660,10 +4660,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22a8ecb" class="outline-4">
|
||||
<h4 id="org22a8ecb"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org8b5eff1" class="outline-4">
|
||||
<h4 id="org8b5eff1"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgd6d3af7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge130059" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4844,10 +4844,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc575990" class="outline-4">
|
||||
<h4 id="orgc575990"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org045a80f" class="outline-4">
|
||||
<h4 id="org045a80f"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgf4105e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org953fe45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5021,8 +5021,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bb1d1f" class="outline-4">
|
||||
<h4 id="org7bb1d1f"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org96f959c" class="outline-4">
|
||||
<h4 id="org96f959c"><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>*/
|
||||
@ -5038,8 +5038,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org259c294" class="outline-3">
|
||||
<h3 id="org259c294"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org161e78e" class="outline-3">
|
||||
<h3 id="org161e78e"><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>
|
||||
@ -5051,8 +5051,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b2ad91" class="outline-4">
|
||||
<h4 id="org8b2ad91"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org4b593b0" class="outline-4">
|
||||
<h4 id="org4b593b0"><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>
|
||||
@ -5064,10 +5064,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc80c86f" class="outline-4">
|
||||
<h4 id="orgc80c86f"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org6c228b0" class="outline-4">
|
||||
<h4 id="org6c228b0"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org47b5d4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8e18ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5281,10 +5281,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98c4589" class="outline-4">
|
||||
<h4 id="org98c4589"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org7c74c23" class="outline-4">
|
||||
<h4 id="org7c74c23"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org50e0677" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcffbd44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5492,8 +5492,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13ded88" class="outline-4">
|
||||
<h4 id="org13ded88"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org1df4fb1" class="outline-4">
|
||||
<h4 id="org1df4fb1"><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>*/
|
||||
@ -5512,7 +5512,7 @@ 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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#orgbb9f6e2">1. Context</a>
|
||||
<li><a href="#orgfc3e298">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf11c882">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf4b70ff">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org709beab">2. Computation</a>
|
||||
<li><a href="#org864f232">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org187449f">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgf1806a5">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0ebb6bf">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf786dc7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3100019">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgaf92af4">2.1.4. Test</a></li>
|
||||
<li><a href="#org34bdc28">2.1.1. Get</a></li>
|
||||
<li><a href="#orga62713a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org058be56">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfaabe4e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4377856">2.2. Potential energy</a>
|
||||
<li><a href="#org6c3467d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3917bcc">2.2.1. Get</a></li>
|
||||
<li><a href="#org97f9581">2.2.2. Provide</a></li>
|
||||
<li><a href="#org64dc631">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1506b5d">2.2.4. Test</a></li>
|
||||
<li><a href="#org5c4e497">2.2.1. Get</a></li>
|
||||
<li><a href="#org7e80284">2.2.2. Provide</a></li>
|
||||
<li><a href="#org14a60b5">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge271b20">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33377d7">2.3. Local energy</a>
|
||||
<li><a href="#orgdc0ae48">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org22248eb">2.3.1. Get</a></li>
|
||||
<li><a href="#org74c2c3e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org0117de5">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org334ae6d">2.3.4. Test</a></li>
|
||||
<li><a href="#org8cb1d36">2.3.1. Get</a></li>
|
||||
<li><a href="#org7b74403">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgca789ac">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgea1915d">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa565c3">2.4. Drift vector</a>
|
||||
<li><a href="#org6c4c89b">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgba4822e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb4c11b8">2.4.2. Provide</a></li>
|
||||
<li><a href="#org16e6c52">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org25d13e8">2.4.4. Test</a></li>
|
||||
<li><a href="#org73bf94e">2.4.1. Get</a></li>
|
||||
<li><a href="#org05f602f">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2b8a506">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org41804a1">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-orgbb9f6e2" class="outline-2">
|
||||
<h2 id="orgbb9f6e2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfc3e298" class="outline-2">
|
||||
<h2 id="orgfc3e298"><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-orgf11c882" class="outline-3">
|
||||
<h3 id="orgf11c882"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf4b70ff" class="outline-3">
|
||||
<h3 id="orgf4b70ff"><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-org709beab" class="outline-2">
|
||||
<h2 id="org709beab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org864f232" class="outline-2">
|
||||
<h2 id="org864f232"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org187449f" class="outline-3">
|
||||
<h3 id="org187449f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgf1806a5" class="outline-3">
|
||||
<h3 id="orgf1806a5"><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-org0ebb6bf" class="outline-4">
|
||||
<h4 id="org0ebb6bf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org34bdc28" class="outline-4">
|
||||
<h4 id="org34bdc28"><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-orgf786dc7" class="outline-4">
|
||||
<h4 id="orgf786dc7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga62713a" class="outline-4">
|
||||
<h4 id="orga62713a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3100019" class="outline-4">
|
||||
<h4 id="org3100019"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org058be56" class="outline-4">
|
||||
<h4 id="org058be56"><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="org256feab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4363ae" 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-orgaf92af4" class="outline-4">
|
||||
<h4 id="orgaf92af4"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfaabe4e" class="outline-4">
|
||||
<h4 id="orgfaabe4e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4377856" class="outline-3">
|
||||
<h3 id="org4377856"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org6c3467d" class="outline-3">
|
||||
<h3 id="org6c3467d"><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-org3917bcc" class="outline-4">
|
||||
<h4 id="org3917bcc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5c4e497" class="outline-4">
|
||||
<h4 id="org5c4e497"><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-org97f9581" class="outline-4">
|
||||
<h4 id="org97f9581"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7e80284" class="outline-4">
|
||||
<h4 id="org7e80284"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64dc631" class="outline-4">
|
||||
<h4 id="org64dc631"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org14a60b5" class="outline-4">
|
||||
<h4 id="org14a60b5"><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="org68d5696" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6d48d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1506b5d" class="outline-4">
|
||||
<h4 id="org1506b5d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orge271b20" class="outline-4">
|
||||
<h4 id="orge271b20"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org33377d7" class="outline-3">
|
||||
<h3 id="org33377d7"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgdc0ae48" class="outline-3">
|
||||
<h3 id="orgdc0ae48"><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.
|
||||
@ -967,8 +967,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org22248eb" class="outline-4">
|
||||
<h4 id="org22248eb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8cb1d36" class="outline-4">
|
||||
<h4 id="org8cb1d36"><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>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -977,14 +977,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74c2c3e" class="outline-4">
|
||||
<h4 id="org74c2c3e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org7b74403" class="outline-4">
|
||||
<h4 id="org7b74403"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0117de5" class="outline-4">
|
||||
<h4 id="org0117de5"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgca789ac" class="outline-4">
|
||||
<h4 id="orgca789ac"><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="org6adac33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e4dff8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1080,12 +1080,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org334ae6d" class="outline-4">
|
||||
<h4 id="org334ae6d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgea1915d" class="outline-4">
|
||||
<h4 id="orgea1915d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaa565c3" class="outline-3">
|
||||
<h3 id="orgaa565c3"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6c4c89b" class="outline-3">
|
||||
<h3 id="org6c4c89b"><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
|
||||
@ -1099,8 +1099,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba4822e" class="outline-4">
|
||||
<h4 id="orgba4822e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org73bf94e" class="outline-4">
|
||||
<h4 id="org73bf94e"><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>);
|
||||
@ -1109,14 +1109,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4c11b8" class="outline-4">
|
||||
<h4 id="orgb4c11b8"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org05f602f" class="outline-4">
|
||||
<h4 id="org05f602f"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16e6c52" class="outline-4">
|
||||
<h4 id="org16e6c52"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org2b8a506" class="outline-4">
|
||||
<h4 id="org2b8a506"><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="org337e70a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ac3e9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,15 +1337,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25d13e8" class="outline-4">
|
||||
<h4 id="org25d13e8"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org41804a1" class="outline-4">
|
||||
<h4 id="org41804a1"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org01dfe62">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org52c1124">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org33e597f">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9cc8b67">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgbf722d9">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga78cd93">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3f88ea3">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org50aed88">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01dfe62" class="outline-2">
|
||||
<h2 id="org01dfe62"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgbf722d9" class="outline-2">
|
||||
<h2 id="orgbf722d9"><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
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52c1124" class="outline-2">
|
||||
<h2 id="org52c1124"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orga78cd93" class="outline-2">
|
||||
<h2 id="orga78cd93"><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
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33e597f" class="outline-2">
|
||||
<h2 id="org33e597f"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org3f88ea3" class="outline-2">
|
||||
<h2 id="org3f88ea3"><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
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9cc8b67" class="outline-2">
|
||||
<h2 id="org9cc8b67"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org50aed88" class="outline-2">
|
||||
<h2 id="org50aed88"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
110
qmckl_mo.html
110
qmckl_mo.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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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>
|
||||
@ -311,44 +311,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0eab37c">1. Context</a>
|
||||
<li><a href="#org1e88b58">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org74114d6">1.1. Data structure</a></li>
|
||||
<li><a href="#org54a758c">1.2. Access functions</a>
|
||||
<li><a href="#orgea859f0">1.1. Data structure</a></li>
|
||||
<li><a href="#org1014d2a">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3c75a8e">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgccc580b">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga473c36">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5f8789c">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4206fbf">2. Computation</a>
|
||||
<li><a href="#org66c530e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org96e0de4">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgdbad406">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4968b10">2.1.1. Get</a></li>
|
||||
<li><a href="#org622eeac">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgdbec297">2.1.3. Compute</a></li>
|
||||
<li><a href="#org55f0bf0">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org2e9f065">2.1.1. Get</a></li>
|
||||
<li><a href="#org5244de9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7799843">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd630983">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga770e85">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga67c266">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga20c302">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd137dce">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga18d69e">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgc5585b3">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgc37e578">2.2.1. Get</a></li>
|
||||
<li><a href="#org0c58fdb">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgead672d">2.2.3. Compute</a></li>
|
||||
<li><a href="#org72a2584">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e3d1f0">2.3. Test</a></li>
|
||||
<li><a href="#org999589e">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0eab37c" class="outline-2">
|
||||
<h2 id="org0eab37c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1e88b58" class="outline-2">
|
||||
<h2 id="org1e88b58"><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:
|
||||
@ -428,8 +428,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74114d6" class="outline-3">
|
||||
<h3 id="org74114d6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgea859f0" class="outline-3">
|
||||
<h3 id="orgea859f0"><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> {
|
||||
@ -481,8 +481,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54a758c" class="outline-3">
|
||||
<h3 id="org54a758c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1014d2a" class="outline-3">
|
||||
<h3 id="org1014d2a"><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
|
||||
@ -495,13 +495,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c75a8e" class="outline-4">
|
||||
<h4 id="org3c75a8e"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgccc580b" class="outline-4">
|
||||
<h4 id="orgccc580b"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga473c36" class="outline-3">
|
||||
<h3 id="orga473c36"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5f8789c" class="outline-3">
|
||||
<h3 id="org5f8789c"><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
|
||||
@ -522,16 +522,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4206fbf" class="outline-2">
|
||||
<h2 id="org4206fbf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org66c530e" class="outline-2">
|
||||
<h2 id="org66c530e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org96e0de4" class="outline-3">
|
||||
<h3 id="org96e0de4"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgdbad406" class="outline-3">
|
||||
<h3 id="orgdbad406"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org4968b10" class="outline-4">
|
||||
<h4 id="org4968b10"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2e9f065" class="outline-4">
|
||||
<h4 id="org2e9f065"><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>
|
||||
@ -555,8 +555,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org622eeac" class="outline-4">
|
||||
<h4 id="org622eeac"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5244de9" class="outline-4">
|
||||
<h4 id="org5244de9"><span class="section-number-4">2.1.2</span> Provide</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -640,10 +640,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbec297" class="outline-4">
|
||||
<h4 id="orgdbec297"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org7799843" class="outline-4">
|
||||
<h4 id="org7799843"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4dfa423" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf504a2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -817,8 +817,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55f0bf0" class="outline-4">
|
||||
<h4 id="org55f0bf0"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd630983" class="outline-4">
|
||||
<h4 id="orgd630983"><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
|
||||
@ -912,12 +912,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga770e85" class="outline-3">
|
||||
<h3 id="orga770e85"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orga67c266" class="outline-3">
|
||||
<h3 id="orga67c266"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orga20c302" class="outline-4">
|
||||
<h4 id="orga20c302"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc37e578" class="outline-4">
|
||||
<h4 id="orgc37e578"><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>
|
||||
@ -941,8 +941,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd137dce" class="outline-4">
|
||||
<h4 id="orgd137dce"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0c58fdb" class="outline-4">
|
||||
<h4 id="org0c58fdb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1026,10 +1026,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga18d69e" class="outline-4">
|
||||
<h4 id="orga18d69e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgead672d" class="outline-4">
|
||||
<h4 id="orgead672d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org646f895" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org370eab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1201,8 +1201,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5585b3" class="outline-4">
|
||||
<h4 id="orgc5585b3"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org72a2584" class="outline-4">
|
||||
<h4 id="org72a2584"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1349,14 +1349,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e3d1f0" class="outline-3">
|
||||
<h3 id="org1e3d1f0"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org999589e" class="outline-3">
|
||||
<h3 id="org999589e"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#orgdd81901">1. Context</a>
|
||||
<li><a href="#org59dce9b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd625d87">1.1. Data structure</a></li>
|
||||
<li><a href="#org3862b5c">1.2. Access functions</a></li>
|
||||
<li><a href="#org33f8916">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfc14a2b">1.4. Test</a></li>
|
||||
<li><a href="#orgd3df4be">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb15fe5f">1.2. Access functions</a></li>
|
||||
<li><a href="#org5c57f5c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2943b65">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b24e74">2. Computation</a>
|
||||
<li><a href="#orgac214d5">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0431353">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org0cbdec4">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb024043">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd3dcc65">2.1.2. Compute</a></li>
|
||||
<li><a href="#org77494b7">2.1.3. Test</a></li>
|
||||
<li><a href="#org5d7c793">2.1.1. Get</a></li>
|
||||
<li><a href="#org5bdfe7a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb59ce91">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e2a7f0">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org7b48d8e">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgee01155">2.2.1. Get</a></li>
|
||||
<li><a href="#orgef5e216">2.2.2. Compute</a></li>
|
||||
<li><a href="#org43621f7">2.2.3. Test</a></li>
|
||||
<li><a href="#orgf68399d">2.2.1. Get</a></li>
|
||||
<li><a href="#org4d42fd6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org415b4e2">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge1cf4a6">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org6f4091f">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org61a2e90">2.3.1. Get</a></li>
|
||||
<li><a href="#org4ea2b32">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2602744">2.3.3. Test</a></li>
|
||||
<li><a href="#org7fd7c19">2.3.1. Get</a></li>
|
||||
<li><a href="#org5b7935a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org034caf9">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-orgdd81901" class="outline-2">
|
||||
<h2 id="orgdd81901"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org59dce9b" class="outline-2">
|
||||
<h2 id="org59dce9b"><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-orgd625d87" class="outline-3">
|
||||
<h3 id="orgd625d87"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd3df4be" class="outline-3">
|
||||
<h3 id="orgd3df4be"><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-org3862b5c" class="outline-3">
|
||||
<h3 id="org3862b5c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb15fe5f" class="outline-3">
|
||||
<h3 id="orgb15fe5f"><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-org33f8916" class="outline-3">
|
||||
<h3 id="org33f8916"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5c57f5c" class="outline-3">
|
||||
<h3 id="org5c57f5c"><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-orgfc14a2b" class="outline-3">
|
||||
<h3 id="orgfc14a2b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2943b65" class="outline-3">
|
||||
<h3 id="org2943b65"><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;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -702,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b24e74" class="outline-2">
|
||||
<h2 id="org9b24e74"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgac214d5" class="outline-2">
|
||||
<h2 id="orgac214d5"><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
|
||||
@ -716,12 +716,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0431353" class="outline-3">
|
||||
<h3 id="org0431353"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org0cbdec4" class="outline-3">
|
||||
<h3 id="org0cbdec4"><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-orgb024043" class="outline-4">
|
||||
<h4 id="orgb024043"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5d7c793" class="outline-4">
|
||||
<h4 id="org5d7c793"><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>
|
||||
@ -733,10 +733,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3dcc65" class="outline-4">
|
||||
<h4 id="orgd3dcc65"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5bdfe7a" class="outline-4">
|
||||
<h4 id="org5bdfe7a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc2084e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef70ec2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77494b7" class="outline-4">
|
||||
<h4 id="org77494b7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb59ce91" class="outline-4">
|
||||
<h4 id="orgb59ce91"><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>*/
|
||||
@ -834,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2a7f0" class="outline-3">
|
||||
<h3 id="org7e2a7f0"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org7b48d8e" class="outline-3">
|
||||
<h3 id="org7b48d8e"><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-orgee01155" class="outline-4">
|
||||
<h4 id="orgee01155"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf68399d" class="outline-4">
|
||||
<h4 id="orgf68399d"><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>
|
||||
@ -851,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef5e216" class="outline-4">
|
||||
<h4 id="orgef5e216"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4d42fd6" class="outline-4">
|
||||
<h4 id="org4d42fd6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org9259d85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8851f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -933,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43621f7" class="outline-4">
|
||||
<h4 id="org43621f7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org415b4e2" class="outline-4">
|
||||
<h4 id="org415b4e2"><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>*/
|
||||
@ -954,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1cf4a6" class="outline-3">
|
||||
<h3 id="orge1cf4a6"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org6f4091f" class="outline-3">
|
||||
<h3 id="org6f4091f"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -964,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61a2e90" class="outline-4">
|
||||
<h4 id="org61a2e90"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7fd7c19" class="outline-4">
|
||||
<h4 id="org7fd7c19"><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>);
|
||||
@ -974,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ea2b32" class="outline-4">
|
||||
<h4 id="org4ea2b32"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org5b7935a" class="outline-4">
|
||||
<h4 id="org5b7935a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgecbe9be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc08cac6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1067,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2602744" class="outline-4">
|
||||
<h4 id="org2602744"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org034caf9" class="outline-4">
|
||||
<h4 id="org034caf9"><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>*/
|
||||
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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="#org0498e4f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga93557a">2. Precision</a></li>
|
||||
<li><a href="#orgedbe3b1">3. Range</a></li>
|
||||
<li><a href="#orgf57ccab">4. Helper functions</a></li>
|
||||
<li><a href="#org1dfb650">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgf2758b4">2. Precision</a></li>
|
||||
<li><a href="#org5126e5b">3. Range</a></li>
|
||||
<li><a href="#org3e15ea7">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0498e4f" class="outline-2">
|
||||
<h2 id="org0498e4f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org1dfb650" class="outline-2">
|
||||
<h2 id="org1dfb650"><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="orgd5b6377" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org571d9b4" 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-orga93557a" class="outline-2">
|
||||
<h2 id="orga93557a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgf2758b4" class="outline-2">
|
||||
<h2 id="orgf2758b4"><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-orgedbe3b1" class="outline-2">
|
||||
<h2 id="orgedbe3b1"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org5126e5b" class="outline-2">
|
||||
<h2 id="org5126e5b"><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-orgf57ccab" class="outline-2">
|
||||
<h2 id="orgf57ccab"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org3e15ea7" class="outline-2">
|
||||
<h2 id="org3e15ea7"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#orgcd57f79">1. Context</a>
|
||||
<li><a href="#orgee86c32">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf85cf5">1.1. Data structure</a></li>
|
||||
<li><a href="#org69f741d">1.2. Access functions</a>
|
||||
<li><a href="#org0901e1e">1.1. Data structure</a></li>
|
||||
<li><a href="#org21db014">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1cf3c61">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgee69af4">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org2a0b41e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org8dcaefc">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd142dc8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2b6f4c6">1.4. Test</a></li>
|
||||
<li><a href="#org5ccc1af">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org88c6658">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd57f79" class="outline-2">
|
||||
<h2 id="orgcd57f79"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgee86c32" class="outline-2">
|
||||
<h2 id="orgee86c32"><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-orgaf85cf5" class="outline-3">
|
||||
<h3 id="orgaf85cf5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0901e1e" class="outline-3">
|
||||
<h3 id="org0901e1e"><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-org69f741d" class="outline-3">
|
||||
<h3 id="org69f741d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org21db014" class="outline-3">
|
||||
<h3 id="org21db014"><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-org1cf3c61" class="outline-4">
|
||||
<h4 id="org1cf3c61"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org2a0b41e" class="outline-4">
|
||||
<h4 id="org2a0b41e"><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-orgee69af4" class="outline-4">
|
||||
<h4 id="orgee69af4"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org8dcaefc" class="outline-4">
|
||||
<h4 id="org8dcaefc"><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-orgd142dc8" class="outline-3">
|
||||
<h3 id="orgd142dc8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5ccc1af" class="outline-3">
|
||||
<h3 id="org5ccc1af"><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
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2b6f4c6" class="outline-3">
|
||||
<h3 id="org2b6f4c6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org88c6658" class="outline-3">
|
||||
<h3 id="org88c6658"><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>*/
|
||||
@ -695,7 +695,7 @@ 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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#org2dc98f8">1. Headers</a></li>
|
||||
<li><a href="#org4abf550">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgd1ddd52">1. Headers</a></li>
|
||||
<li><a href="#org3f4c3c5">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd59472d">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgfb526fb">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge426b7c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org45be112">2.1.2. C header</a></li>
|
||||
<li><a href="#org6ee4538">2.1.3. C source</a></li>
|
||||
<li><a href="#org9c62bb7">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgfebce0d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5a3c43f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfa5a456">2.1.3. C source</a></li>
|
||||
<li><a href="#orgea518a3">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02f51b7">3. Woodbury 2x2</a>
|
||||
<li><a href="#org3fe64dd">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd237d82">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org7645620">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org669b169">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1b785d4">3.1.2. C header</a></li>
|
||||
<li><a href="#orgda00bb2">3.1.3. C source</a></li>
|
||||
<li><a href="#org2ff4697">3.1.4. Performance</a></li>
|
||||
<li><a href="#org7c63f94">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge4e422d">3.1.2. C header</a></li>
|
||||
<li><a href="#org5124574">3.1.3. C source</a></li>
|
||||
<li><a href="#org1a3d9bc">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org898018e">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgb07fafc">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org83dee01">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org9a8425e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf60f8b3">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org50a55a3">4.1.2. C header</a></li>
|
||||
<li><a href="#org3f1d0b7">4.1.3. C source</a></li>
|
||||
<li><a href="#org0c22cc1">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgdb8576a">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org88fbc26">4.1.2. C header</a></li>
|
||||
<li><a href="#org49e4d7e">4.1.3. C source</a></li>
|
||||
<li><a href="#org7680c96">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08843da">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org0b8a4c3">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1d7695">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org0365b6d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org59f1f0e">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc86380f">5.1.2. C header</a></li>
|
||||
<li><a href="#org399138a">5.1.3. C source</a></li>
|
||||
<li><a href="#orgaa0452d">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org42ab138">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org7bf8dde">5.1.2. C header</a></li>
|
||||
<li><a href="#org0981162">5.1.3. C source</a></li>
|
||||
<li><a href="#org8374e1f">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacb4dd2">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org159c731">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2c50a7">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orga97751e">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgebb790a">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e29471">6.1.2. C header</a></li>
|
||||
<li><a href="#org5c660d4">6.1.3. C source</a></li>
|
||||
<li><a href="#org3dbd3c7">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org4d2d3a9">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org5ebc92b">6.1.2. C header</a></li>
|
||||
<li><a href="#org7da60db">6.1.3. C source</a></li>
|
||||
<li><a href="#org4490249">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge05664b">7. Helper Functions</a>
|
||||
<li><a href="#org3080810">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7c3be27">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgbb33130">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4ced588">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org472289e">7.1.2. C header</a></li>
|
||||
<li><a href="#org6571bd8">7.1.3. C source</a></li>
|
||||
<li><a href="#org9934dc4">7.1.4. Performance</a></li>
|
||||
<li><a href="#org5b27612">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb5a284e">7.1.2. C header</a></li>
|
||||
<li><a href="#org32a6a00">7.1.3. C source</a></li>
|
||||
<li><a href="#org940a677">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d992e1">8. End of files</a></li>
|
||||
<li><a href="#org84b408b">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dc98f8" class="outline-2">
|
||||
<h2 id="org2dc98f8"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgd1ddd52" class="outline-2">
|
||||
<h2 id="orgd1ddd52"><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-org4abf550" class="outline-2">
|
||||
<h2 id="org4abf550"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org3f4c3c5" class="outline-2">
|
||||
<h2 id="org3f4c3c5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd59472d" class="outline-3">
|
||||
<h3 id="orgd59472d"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgfb526fb" class="outline-3">
|
||||
<h3 id="orgfb526fb"><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="orgabb1f19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd371262" 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-orge426b7c" class="outline-4">
|
||||
<h4 id="orge426b7c"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfebce0d" class="outline-4">
|
||||
<h4 id="orgfebce0d"><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-org45be112" class="outline-4">
|
||||
<h4 id="org45be112"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5a3c43f" class="outline-4">
|
||||
<h4 id="org5a3c43f"><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-org6ee4538" class="outline-4">
|
||||
<h4 id="org6ee4538"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfa5a456" class="outline-4">
|
||||
<h4 id="orgfa5a456"><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-org9c62bb7" class="outline-4">
|
||||
<h4 id="org9c62bb7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgea518a3" class="outline-4">
|
||||
<h4 id="orgea518a3"><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-org02f51b7" class="outline-2">
|
||||
<h2 id="org02f51b7"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org3fe64dd" class="outline-2">
|
||||
<h2 id="org3fe64dd"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd237d82" class="outline-3">
|
||||
<h3 id="orgd237d82"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org7645620" class="outline-3">
|
||||
<h3 id="org7645620"><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="orgc6dd1fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef72324" 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-org669b169" class="outline-4">
|
||||
<h4 id="org669b169"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7c63f94" class="outline-4">
|
||||
<h4 id="org7c63f94"><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-org1b785d4" class="outline-4">
|
||||
<h4 id="org1b785d4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge4e422d" class="outline-4">
|
||||
<h4 id="orge4e422d"><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-orgda00bb2" class="outline-4">
|
||||
<h4 id="orgda00bb2"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5124574" class="outline-4">
|
||||
<h4 id="org5124574"><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-org2ff4697" class="outline-4">
|
||||
<h4 id="org2ff4697"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1a3d9bc" class="outline-4">
|
||||
<h4 id="org1a3d9bc"><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-org898018e" class="outline-2">
|
||||
<h2 id="org898018e"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgb07fafc" class="outline-2">
|
||||
<h2 id="orgb07fafc"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org83dee01" class="outline-3">
|
||||
<h3 id="org83dee01"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org9a8425e" class="outline-3">
|
||||
<h3 id="org9a8425e"><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="orgd8a4e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1feaa2" 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-orgf60f8b3" class="outline-4">
|
||||
<h4 id="orgf60f8b3"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdb8576a" class="outline-4">
|
||||
<h4 id="orgdb8576a"><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-org50a55a3" class="outline-4">
|
||||
<h4 id="org50a55a3"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org88fbc26" class="outline-4">
|
||||
<h4 id="org88fbc26"><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-org3f1d0b7" class="outline-4">
|
||||
<h4 id="org3f1d0b7"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org49e4d7e" class="outline-4">
|
||||
<h4 id="org49e4d7e"><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-org0c22cc1" class="outline-4">
|
||||
<h4 id="org0c22cc1"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7680c96" class="outline-4">
|
||||
<h4 id="org7680c96"><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-org08843da" class="outline-2">
|
||||
<h2 id="org08843da"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org0b8a4c3" class="outline-2">
|
||||
<h2 id="org0b8a4c3"><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-orgf1d7695" class="outline-3">
|
||||
<h3 id="orgf1d7695"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org0365b6d" class="outline-3">
|
||||
<h3 id="org0365b6d"><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="org952ba5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c06133" 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-org59f1f0e" class="outline-4">
|
||||
<h4 id="org59f1f0e"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org42ab138" class="outline-4">
|
||||
<h4 id="org42ab138"><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-orgc86380f" class="outline-4">
|
||||
<h4 id="orgc86380f"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7bf8dde" class="outline-4">
|
||||
<h4 id="org7bf8dde"><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-org399138a" class="outline-4">
|
||||
<h4 id="org399138a"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0981162" class="outline-4">
|
||||
<h4 id="org0981162"><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-orgaa0452d" class="outline-4">
|
||||
<h4 id="orgaa0452d"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org8374e1f" class="outline-4">
|
||||
<h4 id="org8374e1f"><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-orgacb4dd2" class="outline-2">
|
||||
<h2 id="orgacb4dd2"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org159c731" class="outline-2">
|
||||
<h2 id="org159c731"><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-orgf2c50a7" class="outline-3">
|
||||
<h3 id="orgf2c50a7"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orga97751e" class="outline-3">
|
||||
<h3 id="orga97751e"><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="org227e58f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfab2190" 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-orgebb790a" class="outline-4">
|
||||
<h4 id="orgebb790a"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4d2d3a9" class="outline-4">
|
||||
<h4 id="org4d2d3a9"><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-org0e29471" class="outline-4">
|
||||
<h4 id="org0e29471"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5ebc92b" class="outline-4">
|
||||
<h4 id="org5ebc92b"><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-org5c660d4" class="outline-4">
|
||||
<h4 id="org5c660d4"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7da60db" class="outline-4">
|
||||
<h4 id="org7da60db"><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-org3dbd3c7" class="outline-4">
|
||||
<h4 id="org3dbd3c7"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4490249" class="outline-4">
|
||||
<h4 id="org4490249"><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-orge05664b" class="outline-2">
|
||||
<h2 id="orge05664b"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org3080810" class="outline-2">
|
||||
<h2 id="org3080810"><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-org7c3be27" class="outline-3">
|
||||
<h3 id="org7c3be27"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgbb33130" class="outline-3">
|
||||
<h3 id="orgbb33130"><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="org48c14d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0a031f" 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-org4ced588" class="outline-4">
|
||||
<h4 id="org4ced588"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5b27612" class="outline-4">
|
||||
<h4 id="org5b27612"><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-org472289e" class="outline-4">
|
||||
<h4 id="org472289e"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb5a284e" class="outline-4">
|
||||
<h4 id="orgb5a284e"><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-org6571bd8" class="outline-4">
|
||||
<h4 id="org6571bd8"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org32a6a00" class="outline-4">
|
||||
<h4 id="org32a6a00"><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-org9934dc4" class="outline-4">
|
||||
<h4 id="org9934dc4"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org940a677" class="outline-4">
|
||||
<h4 id="org940a677"><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-org7d992e1" class="outline-2">
|
||||
<h2 id="org7d992e1"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org84b408b" class="outline-2">
|
||||
<h2 id="org84b408b"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#org0691f48">1. CHBrClF</a>
|
||||
<li><a href="#orgb345661">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org99f63bf">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc829655">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org212ede9">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgee85e2a">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org077c892">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3d94a26">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0383236">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4a6efa2">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2769a4e">2. N2</a>
|
||||
<li><a href="#org1a7f1aa">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgce458c2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga48a90f">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org69dc369">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org590afb5">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdbe2425">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6b4dc0f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0691f48" class="outline-2">
|
||||
<h2 id="org0691f48"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgb345661" class="outline-2">
|
||||
<h2 id="orgb345661"><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-org99f63bf" class="outline-3">
|
||||
<h3 id="org99f63bf"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org077c892" class="outline-3">
|
||||
<h3 id="org077c892"><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-orgc829655" class="outline-3">
|
||||
<h3 id="orgc829655"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3d94a26" class="outline-3">
|
||||
<h3 id="org3d94a26"><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-org212ede9" class="outline-3">
|
||||
<h3 id="org212ede9"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0383236" class="outline-3">
|
||||
<h3 id="org0383236"><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-orgee85e2a" class="outline-3">
|
||||
<h3 id="orgee85e2a"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4a6efa2" class="outline-3">
|
||||
<h3 id="org4a6efa2"><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-org2769a4e" class="outline-2">
|
||||
<h2 id="org2769a4e"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org1a7f1aa" class="outline-2">
|
||||
<h2 id="org1a7f1aa"><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-orgce458c2" class="outline-3">
|
||||
<h3 id="orgce458c2"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org590afb5" class="outline-3">
|
||||
<h3 id="org590afb5"><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-orga48a90f" class="outline-3">
|
||||
<h3 id="orga48a90f"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgdbe2425" class="outline-3">
|
||||
<h3 id="orgdbe2425"><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-org69dc369" class="outline-3">
|
||||
<h3 id="org69dc369"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org6b4dc0f" class="outline-3">
|
||||
<h3 id="org6b4dc0f"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:21 -->
|
||||
<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="#orgb5c41b8">1. Local functions</a>
|
||||
<li><a href="#org28ac6d4">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3379f69">1.1. Open file</a></li>
|
||||
<li><a href="#org68cdd15">1.2. Electron</a></li>
|
||||
<li><a href="#org471555c">1.3. Nucleus</a>
|
||||
<li><a href="#org61d0738">1.1. Open file</a></li>
|
||||
<li><a href="#org0432689">1.2. Electron</a></li>
|
||||
<li><a href="#orga81002a">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgff7b2de">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3eb5460">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org24a7bed">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org2f045a6">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5180144">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org5ad7304">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52672c1">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgddf7d4e">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orge5e701f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgc941fd3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7102d75">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge5eb583">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgdac495d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org17a1e26">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1f75e2c">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org34dc9d7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org41d056a">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga0a042f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgac73805">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8504831">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org50825e2">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgedce918">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org42708ca">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org369a8a2">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org816b01d">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org658144a">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3193e9e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org42b4aa0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga40d102">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org1719e9a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org674c549">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org44e2f54">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd124edc">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org065a466">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7de8d70">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org0175e9e">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91a36e5">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org6af8a60">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org7c0b0f8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org99e256f">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3ff60c8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4b24310">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b00b75">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgd15725b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5fd24d0">2. Read everything</a></li>
|
||||
<li><a href="#org014c6c6">3. Test</a>
|
||||
<li><a href="#org2f68ef3">2. Read everything</a></li>
|
||||
<li><a href="#org1b825d6">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org77b8fea">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org950ce5a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6d96722">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org662c58d">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org3e490cd">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5546864">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org30328ed">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org000376a">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-orgb5c41b8" class="outline-2">
|
||||
<h2 id="orgb5c41b8"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org28ac6d4" class="outline-2">
|
||||
<h2 id="org28ac6d4"><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-org3379f69" class="outline-3">
|
||||
<h3 id="org3379f69"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org61d0738" class="outline-3">
|
||||
<h3 id="org61d0738"><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-org68cdd15" class="outline-3">
|
||||
<h3 id="org68cdd15"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org0432689" class="outline-3">
|
||||
<h3 id="org0432689"><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-org471555c" class="outline-3">
|
||||
<h3 id="org471555c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orga81002a" class="outline-3">
|
||||
<h3 id="orga81002a"><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-orgff7b2de" class="outline-4">
|
||||
<h4 id="orgff7b2de"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org2f045a6" class="outline-4">
|
||||
<h4 id="org2f045a6"><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-org3eb5460" class="outline-4">
|
||||
<h4 id="org3eb5460"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5180144" class="outline-4">
|
||||
<h4 id="org5180144"><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-org24a7bed" class="outline-4">
|
||||
<h4 id="org24a7bed"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org5ad7304" class="outline-4">
|
||||
<h4 id="org5ad7304"><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-org52672c1" class="outline-3">
|
||||
<h3 id="org52672c1"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgddf7d4e" class="outline-3">
|
||||
<h3 id="orgddf7d4e"><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-orge5e701f" class="outline-4">
|
||||
<h4 id="orge5e701f"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org42708ca" class="outline-4">
|
||||
<h4 id="org42708ca"><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-orgc941fd3" class="outline-4">
|
||||
<h4 id="orgc941fd3"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org369a8a2" class="outline-4">
|
||||
<h4 id="org369a8a2"><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-org7102d75" class="outline-4">
|
||||
<h4 id="org7102d75"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org816b01d" class="outline-4">
|
||||
<h4 id="org816b01d"><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-orge5eb583" class="outline-4">
|
||||
<h4 id="orge5eb583"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org658144a" class="outline-4">
|
||||
<h4 id="org658144a"><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-orgdac495d" class="outline-4">
|
||||
<h4 id="orgdac495d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org3193e9e" class="outline-4">
|
||||
<h4 id="org3193e9e"><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">{
|
||||
@ -832,8 +832,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17a1e26" class="outline-4">
|
||||
<h4 id="org17a1e26"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org42b4aa0" class="outline-4">
|
||||
<h4 id="org42b4aa0"><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">{
|
||||
@ -918,8 +918,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f75e2c" class="outline-4">
|
||||
<h4 id="org1f75e2c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orga40d102" class="outline-4">
|
||||
<h4 id="orga40d102"><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">{
|
||||
@ -964,8 +964,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34dc9d7" class="outline-4">
|
||||
<h4 id="org34dc9d7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org1719e9a" class="outline-4">
|
||||
<h4 id="org1719e9a"><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">{
|
||||
@ -1049,8 +1049,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41d056a" class="outline-4">
|
||||
<h4 id="org41d056a"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org674c549" class="outline-4">
|
||||
<h4 id="org674c549"><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">{
|
||||
@ -1130,8 +1130,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0a042f" class="outline-4">
|
||||
<h4 id="orga0a042f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org44e2f54" class="outline-4">
|
||||
<h4 id="org44e2f54"><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">{
|
||||
@ -1176,8 +1176,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac73805" class="outline-4">
|
||||
<h4 id="orgac73805"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgd124edc" class="outline-4">
|
||||
<h4 id="orgd124edc"><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">{
|
||||
@ -1222,8 +1222,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8504831" class="outline-4">
|
||||
<h4 id="org8504831"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org065a466" class="outline-4">
|
||||
<h4 id="org065a466"><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">{
|
||||
@ -1268,8 +1268,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50825e2" class="outline-4">
|
||||
<h4 id="org50825e2"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org7de8d70" class="outline-4">
|
||||
<h4 id="org7de8d70"><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">{
|
||||
@ -1314,8 +1314,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedce918" class="outline-4">
|
||||
<h4 id="orgedce918"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org0175e9e" class="outline-4">
|
||||
<h4 id="org0175e9e"><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">{
|
||||
@ -1370,8 +1370,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org91a36e5" class="outline-3">
|
||||
<h3 id="org91a36e5"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org6af8a60" class="outline-3">
|
||||
<h3 id="org6af8a60"><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.
|
||||
@ -1397,8 +1397,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c0b0f8" class="outline-4">
|
||||
<h4 id="org7c0b0f8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org3ff60c8" class="outline-4">
|
||||
<h4 id="org3ff60c8"><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;
|
||||
@ -1421,8 +1421,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99e256f" class="outline-4">
|
||||
<h4 id="org99e256f"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4b24310" class="outline-4">
|
||||
<h4 id="org4b24310"><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">{
|
||||
@ -1471,12 +1471,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b00b75" class="outline-3">
|
||||
<h3 id="org0b00b75"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgd15725b" class="outline-3">
|
||||
<h3 id="orgd15725b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5fd24d0" class="outline-2">
|
||||
<h2 id="org5fd24d0"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org2f68ef3" class="outline-2">
|
||||
<h2 id="org2f68ef3"><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>
|
||||
@ -1563,8 +1563,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org014c6c6" class="outline-2">
|
||||
<h2 id="org014c6c6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org1b825d6" class="outline-2">
|
||||
<h2 id="org1b825d6"><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
|
||||
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77b8fea" class="outline-4">
|
||||
<h4 id="org77b8fea"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org3e490cd" class="outline-4">
|
||||
<h4 id="org3e490cd"><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>);
|
||||
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org950ce5a" class="outline-4">
|
||||
<h4 id="org950ce5a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org5546864" class="outline-4">
|
||||
<h4 id="org5546864"><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>);
|
||||
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d96722" class="outline-4">
|
||||
<h4 id="org6d96722"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org30328ed" class="outline-4">
|
||||
<h4 id="org30328ed"><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>);
|
||||
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org662c58d" class="outline-4">
|
||||
<h4 id="org662c58d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org000376a" class="outline-4">
|
||||
<h4 id="org000376a"><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>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:21</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>
|
||||
<!-- 2022-08-08 Mon 16:19 -->
|
||||
<!-- 2022-08-10 Wed 14:20 -->
|
||||
<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="#org85c834f">1. Verificarlo probes</a>
|
||||
<li><a href="#orga0bd8c4">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb0b25c">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgee0e2d1">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge3c4f8f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8613bb8">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org5eb7e8f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge4fbc04">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9989265">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgb2cbc79">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org6ebf3b5">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org4839173">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="#org784028a">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org74d5b8f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85c834f" class="outline-2">
|
||||
<h2 id="org85c834f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orga0bd8c4" class="outline-2">
|
||||
<h2 id="orga0bd8c4"><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-orgdb0b25c" class="outline-3">
|
||||
<h3 id="orgdb0b25c"><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-orge4fbc04" class="outline-3">
|
||||
<h3 id="orge4fbc04"><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-orgee0e2d1" class="outline-3">
|
||||
<h3 id="orgee0e2d1"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org9989265" class="outline-3">
|
||||
<h3 id="org9989265"><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-orge3c4f8f" class="outline-3">
|
||||
<h3 id="orge3c4f8f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgb2cbc79" class="outline-3">
|
||||
<h3 id="orgb2cbc79"><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-org8613bb8" class="outline-3">
|
||||
<h3 id="org8613bb8"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org6ebf3b5" class="outline-3">
|
||||
<h3 id="org6ebf3b5"><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-org5eb7e8f" class="outline-3">
|
||||
<h3 id="org5eb7e8f"><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-org4839173" class="outline-3">
|
||||
<h3 id="org4839173"><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-org784028a" class="outline-2">
|
||||
<h2 id="org784028a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org74d5b8f" class="outline-2">
|
||||
<h2 id="org74d5b8f"><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: 2022-08-08 Mon 16:19</p>
|
||||
<p class="date">Created: 2022-08-10 Wed 14:20</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user