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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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<!-- 2022-07-11 Mon 09:06 -->
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<!-- 2022-07-27 Wed 17:32 -->
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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
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-07-11 Mon 09:06</p>
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||||
<p class="date">Created: 2022-07-27 Wed 17:32</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-07-11 Mon 09:05 -->
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<!-- 2022-07-27 Wed 17:32 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#org2585f5c">1. Installing QMCkl</a>
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||||
<li><a href="#orgd3b59b0">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org1f218cd">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org7005218">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org4961e85">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgeac86a0">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="#org8ee5f33">2. Using QMCkl</a></li>
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||||
<li><a href="#orgbf0ca66">3. Developing in QMCkl</a>
|
||||
<li><a href="#org4a5212e">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc88aaf0">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org6916ccf">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgf2a1289">3.2. Source code editing</a></li>
|
||||
<li><a href="#org753badf">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org8929b5a">3.4. Coding rules</a></li>
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||||
<li><a href="#org8ee16f0">3.5. Design of the library</a></li>
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||||
<li><a href="#orgdaed4a1">3.6. Naming conventions</a></li>
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||||
<li><a href="#org1faa061">3.7. Application programming interface</a></li>
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<li><a href="#org85f4b70">3.8. Global state</a></li>
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||||
<li><a href="#orgd1757b6">3.9. Headers</a></li>
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||||
<li><a href="#orgac45703">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org2df1c6d">3.11. High-level functions</a></li>
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||||
<li><a href="#orgf143822">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgb378d48">3.13. Algorithms</a></li>
|
||||
<li><a href="#org9e7f656">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0e0ae74">3.2. Source code editing</a></li>
|
||||
<li><a href="#org0bf547b">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7f64f73">3.4. Coding rules</a></li>
|
||||
<li><a href="#org5005597">3.5. Design of the library</a></li>
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||||
<li><a href="#org3b33db2">3.6. Naming conventions</a></li>
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||||
<li><a href="#org677bf16">3.7. Application programming interface</a></li>
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||||
<li><a href="#org35c13dd">3.8. Global state</a></li>
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||||
<li><a href="#org4eaab79">3.9. Headers</a></li>
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||||
<li><a href="#org1ecb048">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org603480f">3.11. High-level functions</a></li>
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||||
<li><a href="#org7e61346">3.12. Numerical precision</a></li>
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<li><a href="#orgadbf354">3.13. Algorithms</a></li>
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||||
</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org2585f5c" class="outline-2">
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||||
<h2 id="org2585f5c"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgd3b59b0" class="outline-2">
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||||
<h2 id="orgd3b59b0"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
|
||||
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||||
<div id="outline-container-org1f218cd" class="outline-3">
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<h3 id="org1f218cd"><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-org4961e85" class="outline-3">
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<h3 id="org4961e85"><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-org7005218" class="outline-3">
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<h3 id="org7005218"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgeac86a0" class="outline-3">
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||||
<h3 id="orgeac86a0"><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-org8ee5f33" class="outline-2">
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<h2 id="org8ee5f33"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org4a5212e" class="outline-2">
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<h2 id="org4a5212e"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-orgbf0ca66" class="outline-2">
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<h2 id="orgbf0ca66"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc88aaf0" class="outline-2">
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<h2 id="orgc88aaf0"><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-org6916ccf" class="outline-3">
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<h3 id="org6916ccf"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org9e7f656" class="outline-3">
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<h3 id="org9e7f656"><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-orgf2a1289" class="outline-3">
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<h3 id="orgf2a1289"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org0e0ae74" class="outline-3">
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||||
<h3 id="org0e0ae74"><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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||||
<div id="outline-container-org753badf" class="outline-3">
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<h3 id="org753badf"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org0bf547b" class="outline-3">
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<h3 id="org0bf547b"><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-org8929b5a" class="outline-3">
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||||
<h3 id="org8929b5a"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org7f64f73" class="outline-3">
|
||||
<h3 id="org7f64f73"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<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-org8ee16f0" class="outline-3">
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||||
<h3 id="org8ee16f0"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org5005597" class="outline-3">
|
||||
<h3 id="org5005597"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
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||||
<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-orgdaed4a1" class="outline-3">
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||||
<h3 id="orgdaed4a1"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org3b33db2" class="outline-3">
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||||
<h3 id="org3b33db2"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
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@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1faa061" class="outline-3">
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||||
<h3 id="org1faa061"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org677bf16" class="outline-3">
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<h3 id="org677bf16"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org85f4b70" class="outline-3">
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||||
<h3 id="org85f4b70"><span class="section-number-3">3.8</span> Global state</h3>
|
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<div id="outline-container-org35c13dd" class="outline-3">
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<h3 id="org35c13dd"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org7495047">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org045def9">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-orgd1757b6" class="outline-3">
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||||
<h3 id="orgd1757b6"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org4eaab79" class="outline-3">
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||||
<h3 id="org4eaab79"><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>
|
||||
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||||
<div id="outline-container-orgac45703" class="outline-3">
|
||||
<h3 id="orgac45703"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org1ecb048" class="outline-3">
|
||||
<h3 id="org1ecb048"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<div class="outline-text-3" id="text-3-10">
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||||
<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="#org7495047"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org045def9"><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-org2df1c6d" class="outline-3">
|
||||
<h3 id="org2df1c6d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org603480f" class="outline-3">
|
||||
<h3 id="org603480f"><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-orgf143822" class="outline-3">
|
||||
<h3 id="orgf143822"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org7e61346" class="outline-3">
|
||||
<h3 id="org7e61346"><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="#org7495047"><code>context</code></a> variable.
|
||||
specified in the <a href="#org045def9"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb378d48" class="outline-3">
|
||||
<h3 id="orgb378d48"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgadbf354" class="outline-3">
|
||||
<h3 id="orgadbf354"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#orgc29fb7a">1. Introduction</a></li>
|
||||
<li><a href="#org3acd378">2. Context</a>
|
||||
<li><a href="#org3d0d44f">1. Introduction</a></li>
|
||||
<li><a href="#org827d045">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9dd283c">2.1. Constant data</a>
|
||||
<li><a href="#org380df1b">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org9bc24aa">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org891d3cb">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0e91c5b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4751a3c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgcd180f1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org6f8c506">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec94bee">2.1.2. Access functions</a>
|
||||
<li><a href="#org892780d">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc69e02e">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org10d5ead">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org56ac519">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org2295f42">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org623c326">2.2. Computed data</a>
|
||||
<li><a href="#org0e17e4d">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc09dcea">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9d7c5b1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9afe0bb">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org17ab8f4">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9e78ebb">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0effcec">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d23c25">3. Radial part</a>
|
||||
<li><a href="#org84a0df2">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9e5ed88">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgc1cc0fd">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org527bf90">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org115cc86">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf696d51">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org5b63b58">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82167fc">4. Polynomial part</a>
|
||||
<li><a href="#org55166d5">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0173b2">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgc8c72ba">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgc020645">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgf596f33">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4aeecd7">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc7d75a7">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org26a784d">5.1. Values only</a>
|
||||
<li><a href="#orgb047d4f">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga7d28c1">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd762daf">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orga5fee2f">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgd4a106f">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org328face">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org2af312d">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1455ce">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org607399b">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org30861a8">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgfbd4976">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org0d87d00">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgb035df2">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgaa0287e">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgd8f164a">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-orgc29fb7a" class="outline-2">
|
||||
<h2 id="orgc29fb7a"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org3d0d44f" class="outline-2">
|
||||
<h2 id="org3d0d44f"><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-org3acd378" class="outline-2">
|
||||
<h2 id="org3acd378"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org827d045" class="outline-2">
|
||||
<h2 id="org827d045"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9dd283c" class="outline-3">
|
||||
<h3 id="org9dd283c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org380df1b" class="outline-3">
|
||||
<h3 id="org380df1b"><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="orga434489" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc78d2cf" 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="org3e22437"><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="org782877f"><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="org8eb0754"><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="orgb899f74"><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-org9bc24aa" class="outline-4">
|
||||
<h4 id="org9bc24aa"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org891d3cb" class="outline-4">
|
||||
<h4 id="org891d3cb"><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="#org3acd378">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org827d045">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e91c5b" class="outline-5">
|
||||
<h5 id="org0e91c5b"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgcd180f1" class="outline-5">
|
||||
<h5 id="orgcd180f1"><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-org4751a3c" class="outline-5">
|
||||
<h5 id="org4751a3c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6f8c506" class="outline-5">
|
||||
<h5 id="org6f8c506"><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-orgec94bee" class="outline-4">
|
||||
<h4 id="orgec94bee"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org892780d" class="outline-4">
|
||||
<h4 id="org892780d"><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="#org3acd378">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org827d045">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc69e02e" class="outline-5">
|
||||
<h5 id="orgc69e02e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org56ac519" class="outline-5">
|
||||
<h5 id="org56ac519"><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-org10d5ead" class="outline-5">
|
||||
<h5 id="org10d5ead"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org2295f42" class="outline-5">
|
||||
<h5 id="org2295f42"><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-org623c326" class="outline-3">
|
||||
<h3 id="org623c326"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org0e17e4d" class="outline-3">
|
||||
<h3 id="org0e17e4d"><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-orgc09dcea" class="outline-4">
|
||||
<h4 id="orgc09dcea"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org17ab8f4" class="outline-4">
|
||||
<h4 id="org17ab8f4"><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-org9d7c5b1" class="outline-4">
|
||||
<h4 id="org9d7c5b1"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org9e78ebb" class="outline-4">
|
||||
<h4 id="org9e78ebb"><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-org9afe0bb" class="outline-4">
|
||||
<h4 id="org9afe0bb"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org0effcec" class="outline-4">
|
||||
<h4 id="org0effcec"><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="#orgc1cc0fd">3.2</a>.
|
||||
See section <a href="#orgf696d51">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgc1cc0fd">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org527bf90">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org5b63b58">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org527bf90">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="#org4aeecd7">5</a>.
|
||||
See section <a href="#orgc7d75a7">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="#org4aeecd7">5</a>.
|
||||
the current coordinates. See section <a href="#orgc7d75a7">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d23c25" class="outline-2">
|
||||
<h2 id="org1d23c25"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org84a0df2" class="outline-2">
|
||||
<h2 id="org84a0df2"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9e5ed88" class="outline-3">
|
||||
<h3 id="org9e5ed88"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org115cc86" class="outline-3">
|
||||
<h3 id="org115cc86"><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-orgc1cc0fd" class="outline-3">
|
||||
<h3 id="orgc1cc0fd"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgf696d51" class="outline-3">
|
||||
<h3 id="orgf696d51"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgb705eb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org33ef6f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org527bf90" class="outline-3">
|
||||
<h3 id="org527bf90"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org5b63b58" class="outline-3">
|
||||
<h3 id="org5b63b58"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org46eaaff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc023628" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82167fc" class="outline-2">
|
||||
<h2 id="org82167fc"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org55166d5" class="outline-2">
|
||||
<h2 id="org55166d5"><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-orgf0173b2" class="outline-3">
|
||||
<h3 id="orgf0173b2"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgc020645" class="outline-3">
|
||||
<h3 id="orgc020645"><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="org662b3ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ff9163" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8c72ba" class="outline-3">
|
||||
<h3 id="orgc8c72ba"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgf596f33" class="outline-3">
|
||||
<h3 id="orgf596f33"><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="orgb37bb23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org085b057" 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-org4aeecd7" class="outline-2">
|
||||
<h2 id="org4aeecd7"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc7d75a7" class="outline-2">
|
||||
<h2 id="orgc7d75a7"><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-org26a784d" class="outline-3">
|
||||
<h3 id="org26a784d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgb047d4f" class="outline-3">
|
||||
<h3 id="orgb047d4f"><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-orga7d28c1" class="outline-4">
|
||||
<h4 id="orga7d28c1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgd4a106f" class="outline-4">
|
||||
<h4 id="orgd4a106f"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org095372f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97ec959" 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-orgd762daf" class="outline-4">
|
||||
<h4 id="orgd762daf"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org328face" class="outline-4">
|
||||
<h4 id="org328face"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org9bf17a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org371965c" 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-orga5fee2f" class="outline-4">
|
||||
<h4 id="orga5fee2f"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org2af312d" class="outline-4">
|
||||
<h4 id="org2af312d"><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-orgd1455ce" class="outline-3">
|
||||
<h3 id="orgd1455ce"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org607399b" class="outline-3">
|
||||
<h3 id="org607399b"><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-org30861a8" class="outline-4">
|
||||
<h4 id="org30861a8"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgb035df2" class="outline-4">
|
||||
<h4 id="orgb035df2"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orge32d88e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga160061" 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-orgfbd4976" class="outline-4">
|
||||
<h4 id="orgfbd4976"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgaa0287e" class="outline-4">
|
||||
<h4 id="orgaa0287e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org008bbb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org958c46a" 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-org0d87d00" class="outline-4">
|
||||
<h4 id="org0d87d00"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgd8f164a" class="outline-4">
|
||||
<h4 id="orgd8f164a"><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: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#orgab73edf">-</a></li>
|
||||
<li><a href="#orgc7e0ab2">1. Data types</a>
|
||||
<li><a href="#orgfc05429">-</a></li>
|
||||
<li><a href="#org959060a">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org195539a">1.1. Vector</a></li>
|
||||
<li><a href="#org97188f7">1.2. Matrix</a></li>
|
||||
<li><a href="#orge1e5181">1.3. Tensor</a></li>
|
||||
<li><a href="#org1648091">1.4. Reshaping</a>
|
||||
<li><a href="#org4dfeb3d">1.1. Vector</a></li>
|
||||
<li><a href="#orgb37f469">1.2. Matrix</a></li>
|
||||
<li><a href="#org9f281b4">1.3. Tensor</a></li>
|
||||
<li><a href="#org67b7ff8">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org659af74">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org35d92cb">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb528487">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org82e525d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3ae3cf6">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgfb52397">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgcd52d98">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org147528d">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org16e38b0">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org89a628f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org0e343ce">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org407a04b">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdba9ad">1.5. Access macros</a></li>
|
||||
<li><a href="#orge2d2099">1.6. Set all elements</a>
|
||||
<li><a href="#org29ae8d6">1.5. Access macros</a></li>
|
||||
<li><a href="#org57145ea">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org4e6ec5b">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgcdaa5ae">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgce11db9">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org1e0911c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org3d3517f">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9880d87">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb2b524">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org825c679">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b8ec92">2. Matrix operations</a>
|
||||
<li><a href="#org0c59307">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0e9a35b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd9446cf">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orge8647dc">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org16cf769">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgec04432">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgfe39fd1">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgeac40b6">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org9c4964f">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab73edf" class="outline-2">
|
||||
<h2 id="orgab73edf">-</h2>
|
||||
<div class="outline-text-2" id="text-orgab73edf">
|
||||
<div id="outline-container-orgfc05429" class="outline-2">
|
||||
<h2 id="orgfc05429">-</h2>
|
||||
<div class="outline-text-2" id="text-orgfc05429">
|
||||
<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-orgc7e0ab2" class="outline-2">
|
||||
<h2 id="orgc7e0ab2"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org959060a" class="outline-2">
|
||||
<h2 id="org959060a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org195539a" class="outline-3">
|
||||
<h3 id="org195539a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4dfeb3d" class="outline-3">
|
||||
<h3 id="org4dfeb3d"><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-org97188f7" class="outline-3">
|
||||
<h3 id="org97188f7"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgb37f469" class="outline-3">
|
||||
<h3 id="orgb37f469"><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-orge1e5181" class="outline-3">
|
||||
<h3 id="orge1e5181"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org9f281b4" class="outline-3">
|
||||
<h3 id="org9f281b4"><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-org1648091" class="outline-3">
|
||||
<h3 id="org1648091"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org67b7ff8" class="outline-3">
|
||||
<h3 id="org67b7ff8"><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-org659af74" class="outline-4">
|
||||
<h4 id="org659af74"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgcd52d98" class="outline-4">
|
||||
<h4 id="orgcd52d98"><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-org35d92cb" class="outline-4">
|
||||
<h4 id="org35d92cb"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org147528d" class="outline-4">
|
||||
<h4 id="org147528d"><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-orgb528487" class="outline-4">
|
||||
<h4 id="orgb528487"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org16e38b0" class="outline-4">
|
||||
<h4 id="org16e38b0"><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-org82e525d" class="outline-4">
|
||||
<h4 id="org82e525d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org89a628f" class="outline-4">
|
||||
<h4 id="org89a628f"><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-org3ae3cf6" class="outline-4">
|
||||
<h4 id="org3ae3cf6"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org0e343ce" class="outline-4">
|
||||
<h4 id="org0e343ce"><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-orgfb52397" class="outline-4">
|
||||
<h4 id="orgfb52397"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org407a04b" class="outline-4">
|
||||
<h4 id="org407a04b"><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-orgbdba9ad" class="outline-3">
|
||||
<h3 id="orgbdba9ad"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org29ae8d6" class="outline-3">
|
||||
<h3 id="org29ae8d6"><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-orge2d2099" class="outline-3">
|
||||
<h3 id="orge2d2099"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org57145ea" class="outline-3">
|
||||
<h3 id="org57145ea"><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-org4e6ec5b" class="outline-4">
|
||||
<h4 id="org4e6ec5b"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org1e0911c" class="outline-4">
|
||||
<h4 id="org1e0911c"><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-orgcdaa5ae" class="outline-4">
|
||||
<h4 id="orgcdaa5ae"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org3d3517f" class="outline-4">
|
||||
<h4 id="org3d3517f"><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-orgce11db9" class="outline-4">
|
||||
<h4 id="orgce11db9"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org9880d87" class="outline-4">
|
||||
<h4 id="org9880d87"><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-orgeb2b524" class="outline-3">
|
||||
<h3 id="orgeb2b524"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org825c679" class="outline-3">
|
||||
<h3 id="org825c679"><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-org4b8ec92" class="outline-2">
|
||||
<h2 id="org4b8ec92"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0c59307" class="outline-2">
|
||||
<h2 id="org0c59307"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0e9a35b" class="outline-3">
|
||||
<h3 id="org0e9a35b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgec04432" class="outline-3">
|
||||
<h3 id="orgec04432"><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="orgc21fb6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3918fa3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9446cf" class="outline-3">
|
||||
<h3 id="orgd9446cf"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgfe39fd1" class="outline-3">
|
||||
<h3 id="orgfe39fd1"><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="org09365ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org549ebc9" 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-orge8647dc" class="outline-3">
|
||||
<h3 id="orge8647dc"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgeac40b6" class="outline-3">
|
||||
<h3 id="orgeac40b6"><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="orgebb8ac0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2563755" 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-org16cf769" class="outline-3">
|
||||
<h3 id="org16cf769"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org9c4964f" class="outline-3">
|
||||
<h3 id="org9c4964f"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#orgca74d47">1. Context handling</a>
|
||||
<li><a href="#orgb8ad96d">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgb94fa0e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd2f30f6">1.2. Creation</a></li>
|
||||
<li><a href="#org2abab29">1.3. Locking</a></li>
|
||||
<li><a href="#org335163c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org59d3880">1.5. Destroy</a></li>
|
||||
<li><a href="#orgbaf3abe">1.1. Data structure</a></li>
|
||||
<li><a href="#orgff03dbd">1.2. Creation</a></li>
|
||||
<li><a href="#org3338dad">1.3. Locking</a></li>
|
||||
<li><a href="#org35762be">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd1fda83">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca74d47" class="outline-2">
|
||||
<h2 id="orgca74d47"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb8ad96d" class="outline-2">
|
||||
<h2 id="orgb8ad96d"><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="orgfd63708"><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="org712a94c"><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-orgb94fa0e" class="outline-3">
|
||||
<h3 id="orgb94fa0e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbaf3abe" class="outline-3">
|
||||
<h3 id="orgbaf3abe"><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="#orgd2f30f6"><code>qmckl_context_create</code></a> <a href="#org59d3880"><code>qmckl_context_destroy</code></a> and <a href="#org335163c"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgff03dbd"><code>qmckl_context_create</code></a> <a href="#orgd1fda83"><code>qmckl_context_destroy</code></a> and <a href="#org35762be"><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-orgd2f30f6" class="outline-3">
|
||||
<h3 id="orgd2f30f6"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgff03dbd" class="outline-3">
|
||||
<h3 id="orgff03dbd"><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-org2abab29" class="outline-3">
|
||||
<h3 id="org2abab29"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org3338dad" class="outline-3">
|
||||
<h3 id="org3338dad"><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-org335163c" class="outline-3">
|
||||
<h3 id="org335163c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org35762be" class="outline-3">
|
||||
<h3 id="org35762be"><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-org59d3880" class="outline-3">
|
||||
<h3 id="org59d3880"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgd1fda83" class="outline-3">
|
||||
<h3 id="orgd1fda83"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#orga66791c">1. Context</a>
|
||||
<li><a href="#org83825a9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6df5677">1.1. Data structure</a></li>
|
||||
<li><a href="#orgccbff65">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfa67d5c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb557975">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc0c2964">1.5. Test</a></li>
|
||||
<li><a href="#org90dc713">1.1. Data structure</a></li>
|
||||
<li><a href="#org56069fb">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb724e67">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org69ff26f">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org326c90c">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf12ec66">2. Computation</a>
|
||||
<li><a href="#orgee9e1f9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org212f792">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgc9670d2">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org22d14d0">2.1.1. Get</a></li>
|
||||
<li><a href="#org8c7a996">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8978a83">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf04db08">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgf2be991">2.1.5. Test</a></li>
|
||||
<li><a href="#orga6b1dc5">2.1.1. Get</a></li>
|
||||
<li><a href="#orge39a72b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org31b80e7">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2f99774">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org64a928d">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org251cb31">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org111c334">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org73b9ce1">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcdd5cb6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0cda1e1">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6b5cb8e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org9e9e276">2.2.1. Get</a></li>
|
||||
<li><a href="#org2e6064a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge40f4b5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd0fd082">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-orga66791c" class="outline-2">
|
||||
<h2 id="orga66791c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org83825a9" class="outline-2">
|
||||
<h2 id="org83825a9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6df5677" class="outline-3">
|
||||
<h3 id="org6df5677"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org90dc713" class="outline-3">
|
||||
<h3 id="org90dc713"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccbff65" class="outline-3">
|
||||
<h3 id="orgccbff65"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org56069fb" class="outline-3">
|
||||
<h3 id="org56069fb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa67d5c" class="outline-3">
|
||||
<h3 id="orgfa67d5c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb724e67" class="outline-3">
|
||||
<h3 id="orgb724e67"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb557975" class="outline-3">
|
||||
<h3 id="orgb557975"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org69ff26f" class="outline-3">
|
||||
<h3 id="org69ff26f"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc0c2964" class="outline-3">
|
||||
<h3 id="orgc0c2964"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org326c90c" class="outline-3">
|
||||
<h3 id="org326c90c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf12ec66" class="outline-2">
|
||||
<h2 id="orgf12ec66"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgee9e1f9" class="outline-2">
|
||||
<h2 id="orgee9e1f9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org212f792" class="outline-3">
|
||||
<h3 id="org212f792"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgc9670d2" class="outline-3">
|
||||
<h3 id="orgc9670d2"><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-org22d14d0" class="outline-4">
|
||||
<h4 id="org22d14d0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga6b1dc5" class="outline-4">
|
||||
<h4 id="orga6b1dc5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c7a996" class="outline-4">
|
||||
<h4 id="org8c7a996"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge39a72b" class="outline-4">
|
||||
<h4 id="orge39a72b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8978a83" class="outline-4">
|
||||
<h4 id="org8978a83"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org31b80e7" class="outline-4">
|
||||
<h4 id="org31b80e7"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3d4a94a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4c7442" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf04db08" class="outline-4">
|
||||
<h4 id="orgf04db08"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2f99774" class="outline-4">
|
||||
<h4 id="org2f99774"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org6d116fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09ecd6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2be991" class="outline-4">
|
||||
<h4 id="orgf2be991"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org64a928d" class="outline-4">
|
||||
<h4 id="org64a928d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org251cb31" class="outline-3">
|
||||
<h3 id="org251cb31"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org111c334" class="outline-3">
|
||||
<h3 id="org111c334"><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-org73b9ce1" class="outline-4">
|
||||
<h4 id="org73b9ce1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9e9e276" class="outline-4">
|
||||
<h4 id="org9e9e276"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdd5cb6" class="outline-4">
|
||||
<h4 id="orgcdd5cb6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2e6064a" class="outline-4">
|
||||
<h4 id="org2e6064a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cda1e1" class="outline-4">
|
||||
<h4 id="org0cda1e1"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge40f4b5" class="outline-4">
|
||||
<h4 id="orge40f4b5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgafcc977" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf30918" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b5cb8e" class="outline-4">
|
||||
<h4 id="org6b5cb8e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgd0fd082" class="outline-4">
|
||||
<h4 id="orgd0fd082"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org14a6e05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25df958" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#org5ca9e35">1. Squared distance</a>
|
||||
<li><a href="#org41f5cd4">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org946b158">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orga341d9b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0aeab10">1.1.1. Performance</a></li>
|
||||
<li><a href="#org8e3601b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d18562">2. Distance</a>
|
||||
<li><a href="#org1dd726e">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org67fbf77">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org50962f3">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7059fb4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd148a9c">2.1.2. C header</a></li>
|
||||
<li><a href="#orgafae503">2.1.3. Source</a></li>
|
||||
<li><a href="#org40aeccc">2.1.4. Performance</a></li>
|
||||
<li><a href="#org5c62cbe">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb166008">2.1.2. C header</a></li>
|
||||
<li><a href="#org341b437">2.1.3. Source</a></li>
|
||||
<li><a href="#orgaee353c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61f751f">3. Rescaled Distance</a>
|
||||
<li><a href="#org508d7b6">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6d5646">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org41c1072">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8ffb0bd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge7fef25">3.1.2. C header</a></li>
|
||||
<li><a href="#orgeedba36">3.1.3. Source</a></li>
|
||||
<li><a href="#orgcf9a462">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1a3fcea">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org41fbb84">3.1.2. C header</a></li>
|
||||
<li><a href="#org98b3fc8">3.1.3. Source</a></li>
|
||||
<li><a href="#org6a8051b">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8cfc14">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org0aa544a">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org78caaf0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgbeb1322">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ca9e35" class="outline-2">
|
||||
<h2 id="org5ca9e35"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org41f5cd4" class="outline-2">
|
||||
<h2 id="org41f5cd4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org946b158" class="outline-3">
|
||||
<h3 id="org946b158"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orga341d9b" class="outline-3">
|
||||
<h3 id="orga341d9b"><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="org4b6398a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4571cbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aeab10" class="outline-4">
|
||||
<h4 id="org0aeab10"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org8e3601b" class="outline-4">
|
||||
<h4 id="org8e3601b"><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-org4d18562" class="outline-2">
|
||||
<h2 id="org4d18562"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org1dd726e" class="outline-2">
|
||||
<h2 id="org1dd726e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org67fbf77" class="outline-3">
|
||||
<h3 id="org67fbf77"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org50962f3" class="outline-3">
|
||||
<h3 id="org50962f3"><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="org557bf63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e092a9" 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-org7059fb4" class="outline-4">
|
||||
<h4 id="org7059fb4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5c62cbe" class="outline-4">
|
||||
<h4 id="org5c62cbe"><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-orgd148a9c" class="outline-4">
|
||||
<h4 id="orgd148a9c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb166008" class="outline-4">
|
||||
<h4 id="orgb166008"><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-orgafae503" class="outline-4">
|
||||
<h4 id="orgafae503"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org341b437" class="outline-4">
|
||||
<h4 id="org341b437"><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-org40aeccc" class="outline-4">
|
||||
<h4 id="org40aeccc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgaee353c" class="outline-4">
|
||||
<h4 id="orgaee353c"><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-org61f751f" class="outline-2">
|
||||
<h2 id="org61f751f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org508d7b6" class="outline-2">
|
||||
<h2 id="org508d7b6"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf6d5646" class="outline-3">
|
||||
<h3 id="orgf6d5646"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org41c1072" class="outline-3">
|
||||
<h3 id="org41c1072"><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="org8c0b768" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f24625" 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-org8ffb0bd" class="outline-4">
|
||||
<h4 id="org8ffb0bd"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1a3fcea" class="outline-4">
|
||||
<h4 id="org1a3fcea"><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-orge7fef25" class="outline-4">
|
||||
<h4 id="orge7fef25"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org41fbb84" class="outline-4">
|
||||
<h4 id="org41fbb84"><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-orgeedba36" class="outline-4">
|
||||
<h4 id="orgeedba36"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org98b3fc8" class="outline-4">
|
||||
<h4 id="org98b3fc8"><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-orgcf9a462" class="outline-4">
|
||||
<h4 id="orgcf9a462"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6a8051b" class="outline-4">
|
||||
<h4 id="org6a8051b"><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-orgd8cfc14" class="outline-2">
|
||||
<h2 id="orgd8cfc14"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org0aa544a" class="outline-2">
|
||||
<h2 id="org0aa544a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org78caaf0" class="outline-3">
|
||||
<h3 id="org78caaf0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgbeb1322" class="outline-3">
|
||||
<h3 id="orgbeb1322"><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="org19c5e5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf471b89" 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: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#orgdd94ceb">1. Context</a>
|
||||
<li><a href="#org1f93ff5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga4b8b23">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd890351">1.2. Access functions</a>
|
||||
<li><a href="#org11e5f31">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc4f64c7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2e001e3">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org8246aab">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd2b2b5d">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgc1c711d">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgaee8bbe">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org8fcc0ae">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc3ebf56">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orga2f7e62">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga09a424">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7d0b63f">1.4. Test</a></li>
|
||||
<li><a href="#org70e5e3d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7eca7d6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga229f7c">2. Computation</a>
|
||||
<li><a href="#org5519c9d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org21d4f85">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga731d20">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2e50e33">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfc1ac32">2.1.2. Compute</a></li>
|
||||
<li><a href="#org48cd7b2">2.1.3. Test</a></li>
|
||||
<li><a href="#orgbbb2e8a">2.1.1. Get</a></li>
|
||||
<li><a href="#orge669b6e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org94c6463">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9bac6c">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgfeafe56">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org56b2179">2.2.1. Get</a></li>
|
||||
<li><a href="#org5f10dc3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org92ea8ba">2.2.3. Test</a></li>
|
||||
<li><a href="#org1dd1fbe">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb4cfb84">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3c2dcb3">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae1c6a6">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#org99e30da">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5d70d8">2.3.1. Get</a></li>
|
||||
<li><a href="#org57d85eb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org02e335e">2.3.3. Test</a></li>
|
||||
<li><a href="#org9aa7205">2.3.1. Get</a></li>
|
||||
<li><a href="#org2711849">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgdc7e651">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ede5b0">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org9021601">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org97f677c">2.4.1. Get</a></li>
|
||||
<li><a href="#org80df100">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6ced8ce">2.4.3. Test</a></li>
|
||||
<li><a href="#org7adba83">2.4.1. Get</a></li>
|
||||
<li><a href="#orge8e356d">2.4.2. Compute</a></li>
|
||||
<li><a href="#org587da94">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgafe555b">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org64e9e4f">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org945dca6">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb7a2500">2.5.2. Compute</a></li>
|
||||
<li><a href="#org3f28a07">2.5.3. Test</a></li>
|
||||
<li><a href="#orgd9da033">2.5.1. Get</a></li>
|
||||
<li><a href="#orgba7c664">2.5.2. Compute</a></li>
|
||||
<li><a href="#org3c96a1e">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge00e907">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgcfb6d12">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbae0681">2.6.1. Get</a></li>
|
||||
<li><a href="#orgbfb1f2e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org85cf1af">2.6.3. Test</a></li>
|
||||
<li><a href="#org378bc48">2.6.1. Get</a></li>
|
||||
<li><a href="#org74b12b0">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge34a8f5">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org019d7d3">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgeb73a9f">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org5a6c97d">2.7.1. Get</a></li>
|
||||
<li><a href="#org152ce1f">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgc98122e">2.7.3. Test</a></li>
|
||||
<li><a href="#org8f8f5cb">2.7.1. Get</a></li>
|
||||
<li><a href="#orgd6d007b">2.7.2. Compute</a></li>
|
||||
<li><a href="#org1f4dd29">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b48ee2">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org3c23cef">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org8e73335">2.8.1. Get</a></li>
|
||||
<li><a href="#org4faf430">2.8.2. Compute</a></li>
|
||||
<li><a href="#org13b18da">2.8.3. Test</a></li>
|
||||
<li><a href="#orgae09234">2.8.1. Get</a></li>
|
||||
<li><a href="#orgd7473b5">2.8.2. Compute</a></li>
|
||||
<li><a href="#org3a01e61">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33c549e">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#orga1907da">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd94ceb" class="outline-2">
|
||||
<h2 id="orgdd94ceb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1f93ff5" class="outline-2">
|
||||
<h2 id="org1f93ff5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4b8b23" class="outline-3">
|
||||
<h3 id="orga4b8b23"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org11e5f31" class="outline-3">
|
||||
<h3 id="org11e5f31"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd890351" class="outline-3">
|
||||
<h3 id="orgd890351"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc4f64c7" class="outline-3">
|
||||
<h3 id="orgc4f64c7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e001e3" class="outline-4">
|
||||
<h4 id="org2e001e3"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgaee8bbe" class="outline-4">
|
||||
<h4 id="orgaee8bbe"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8246aab" class="outline-4">
|
||||
<h4 id="org8246aab"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org8fcc0ae" class="outline-4">
|
||||
<h4 id="org8fcc0ae"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2b2b5d" class="outline-4">
|
||||
<h4 id="orgd2b2b5d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgc3ebf56" class="outline-4">
|
||||
<h4 id="orgc3ebf56"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1c711d" class="outline-4">
|
||||
<h4 id="orgc1c711d"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orga2f7e62" class="outline-4">
|
||||
<h4 id="orga2f7e62"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09a424" class="outline-3">
|
||||
<h3 id="orga09a424"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org70e5e3d" class="outline-3">
|
||||
<h3 id="org70e5e3d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d0b63f" class="outline-3">
|
||||
<h3 id="org7d0b63f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7eca7d6" class="outline-3">
|
||||
<h3 id="org7eca7d6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga229f7c" class="outline-2">
|
||||
<h2 id="orga229f7c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5519c9d" class="outline-2">
|
||||
<h2 id="org5519c9d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21d4f85" class="outline-3">
|
||||
<h3 id="org21d4f85"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga731d20" class="outline-3">
|
||||
<h3 id="orga731d20"><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-org2e50e33" class="outline-4">
|
||||
<h4 id="org2e50e33"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbbb2e8a" class="outline-4">
|
||||
<h4 id="orgbbb2e8a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc1ac32" class="outline-4">
|
||||
<h4 id="orgfc1ac32"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orge669b6e" class="outline-4">
|
||||
<h4 id="orge669b6e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc4ce889" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2a984a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48cd7b2" class="outline-4">
|
||||
<h4 id="org48cd7b2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org94c6463" class="outline-4">
|
||||
<h4 id="org94c6463"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9bac6c" class="outline-3">
|
||||
<h3 id="orgd9bac6c"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgfeafe56" class="outline-3">
|
||||
<h3 id="orgfeafe56"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56b2179" class="outline-4">
|
||||
<h4 id="org56b2179"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1dd1fbe" class="outline-4">
|
||||
<h4 id="org1dd1fbe"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f10dc3" class="outline-4">
|
||||
<h4 id="org5f10dc3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb4cfb84" class="outline-4">
|
||||
<h4 id="orgb4cfb84"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org72f1f04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org070a64b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92ea8ba" class="outline-4">
|
||||
<h4 id="org92ea8ba"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3c2dcb3" class="outline-4">
|
||||
<h4 id="org3c2dcb3"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae1c6a6" class="outline-3">
|
||||
<h3 id="orgae1c6a6"><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-org99e30da" class="outline-3">
|
||||
<h3 id="org99e30da"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d70d8" class="outline-4">
|
||||
<h4 id="orgb5d70d8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9aa7205" class="outline-4">
|
||||
<h4 id="org9aa7205"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57d85eb" class="outline-4">
|
||||
<h4 id="org57d85eb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org2711849" class="outline-4">
|
||||
<h4 id="org2711849"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7fda860" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org90fe51e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02e335e" class="outline-4">
|
||||
<h4 id="org02e335e"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgdc7e651" class="outline-4">
|
||||
<h4 id="orgdc7e651"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ede5b0" class="outline-3">
|
||||
<h3 id="org2ede5b0"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org9021601" class="outline-3">
|
||||
<h3 id="org9021601"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97f677c" class="outline-4">
|
||||
<h4 id="org97f677c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7adba83" class="outline-4">
|
||||
<h4 id="org7adba83"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80df100" class="outline-4">
|
||||
<h4 id="org80df100"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge8e356d" class="outline-4">
|
||||
<h4 id="orge8e356d"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org80ca2b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b1b786" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ced8ce" class="outline-4">
|
||||
<h4 id="org6ced8ce"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org587da94" class="outline-4">
|
||||
<h4 id="org587da94"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgafe555b" class="outline-3">
|
||||
<h3 id="orgafe555b"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org64e9e4f" class="outline-3">
|
||||
<h3 id="org64e9e4f"><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-org945dca6" class="outline-4">
|
||||
<h4 id="org945dca6"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgd9da033" class="outline-4">
|
||||
<h4 id="orgd9da033"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7a2500" class="outline-4">
|
||||
<h4 id="orgb7a2500"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgba7c664" class="outline-4">
|
||||
<h4 id="orgba7c664"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org751adb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ca07ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f28a07" class="outline-4">
|
||||
<h4 id="org3f28a07"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org3c96a1e" class="outline-4">
|
||||
<h4 id="org3c96a1e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge00e907" class="outline-3">
|
||||
<h3 id="orge00e907"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgcfb6d12" class="outline-3">
|
||||
<h3 id="orgcfb6d12"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbae0681" class="outline-4">
|
||||
<h4 id="orgbae0681"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org378bc48" class="outline-4">
|
||||
<h4 id="org378bc48"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbfb1f2e" class="outline-4">
|
||||
<h4 id="orgbfb1f2e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org74b12b0" class="outline-4">
|
||||
<h4 id="org74b12b0"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org48b40b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2895dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85cf1af" class="outline-4">
|
||||
<h4 id="org85cf1af"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orge34a8f5" class="outline-4">
|
||||
<h4 id="orge34a8f5"><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">
|
||||
@ -2082,8 +2082,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org019d7d3" class="outline-3">
|
||||
<h3 id="org019d7d3"><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-orgeb73a9f" class="outline-3">
|
||||
<h3 id="orgeb73a9f"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2095,8 +2095,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a6c97d" class="outline-4">
|
||||
<h4 id="org5a6c97d"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org8f8f5cb" class="outline-4">
|
||||
<h4 id="org8f8f5cb"><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>);
|
||||
@ -2105,10 +2105,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org152ce1f" class="outline-4">
|
||||
<h4 id="org152ce1f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd6d007b" class="outline-4">
|
||||
<h4 id="orgd6d007b"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgca709ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b33ca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2249,8 +2249,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc98122e" class="outline-4">
|
||||
<h4 id="orgc98122e"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org1f4dd29" class="outline-4">
|
||||
<h4 id="org1f4dd29"><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">
|
||||
@ -2293,8 +2293,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b48ee2" class="outline-3">
|
||||
<h3 id="org6b48ee2"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org3c23cef" class="outline-3">
|
||||
<h3 id="org3c23cef"><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
|
||||
@ -2312,8 +2312,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e73335" class="outline-4">
|
||||
<h4 id="org8e73335"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgae09234" class="outline-4">
|
||||
<h4 id="orgae09234"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
@ -2322,10 +2322,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4faf430" class="outline-4">
|
||||
<h4 id="org4faf430"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd7473b5" class="outline-4">
|
||||
<h4 id="orgd7473b5"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgc1eec54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74fcc91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2459,8 +2459,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13b18da" class="outline-4">
|
||||
<h4 id="org13b18da"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org3a01e61" class="outline-4">
|
||||
<h4 id="org3a01e61"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2473,14 +2473,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33c549e" class="outline-3">
|
||||
<h3 id="org33c549e"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orga1907da" class="outline-3">
|
||||
<h3 id="orga1907da"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org12da451">-</a></li>
|
||||
<li><a href="#org2a548bc">1. Decoding errors</a></li>
|
||||
<li><a href="#org7e6d700">2. Data structure in context</a></li>
|
||||
<li><a href="#org8742ed2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0f05376">4. Get the error</a></li>
|
||||
<li><a href="#orgba60f06">5. Failing</a></li>
|
||||
<li><a href="#orgd6420c8">-</a></li>
|
||||
<li><a href="#orgc61f37d">1. Decoding errors</a></li>
|
||||
<li><a href="#org167366c">2. Data structure in context</a></li>
|
||||
<li><a href="#org6035a4c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org370c17f">4. Get the error</a></li>
|
||||
<li><a href="#orgcab96eb">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12da451" class="outline-2">
|
||||
<h2 id="org12da451">-</h2>
|
||||
<div class="outline-text-2" id="text-org12da451">
|
||||
<div id="outline-container-orgd6420c8" class="outline-2">
|
||||
<h2 id="orgd6420c8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd6420c8">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org07d2933"><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="org51d0a21"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org49e795b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b14720" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -559,8 +559,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a548bc" class="outline-2">
|
||||
<h2 id="org2a548bc"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgc61f37d" class="outline-2">
|
||||
<h2 id="orgc61f37d"><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
|
||||
@ -578,8 +578,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7e6d700" class="outline-2">
|
||||
<h2 id="org7e6d700"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org167366c" class="outline-2">
|
||||
<h2 id="org167366c"><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
|
||||
@ -602,8 +602,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8742ed2" class="outline-2">
|
||||
<h2 id="org8742ed2"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org6035a4c" class="outline-2">
|
||||
<h2 id="org6035a4c"><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>.
|
||||
@ -622,8 +622,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0f05376" class="outline-2">
|
||||
<h2 id="org0f05376"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org370c17f" class="outline-2">
|
||||
<h2 id="org370c17f"><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
|
||||
@ -642,8 +642,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgba60f06" class="outline-2">
|
||||
<h2 id="orgba60f06"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgcab96eb" class="outline-2">
|
||||
<h2 id="orgcab96eb"><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
|
||||
@ -682,7 +682,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#org9cfae1e">1. Python</a>
|
||||
<li><a href="#org1f842b8">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org4b38e5c">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org93d2890">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd68cd9d">2. Fortran</a>
|
||||
<li><a href="#orge05a4cf">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org102695d">2.1. Checking errors</a></li>
|
||||
<li><a href="#org81ab6b8">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org1825acc">2.1. Checking errors</a></li>
|
||||
<li><a href="#org4808d9b">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cfae1e" class="outline-2">
|
||||
<h2 id="org9cfae1e"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org1f842b8" class="outline-2">
|
||||
<h2 id="org1f842b8"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4b38e5c" class="outline-3">
|
||||
<h3 id="org4b38e5c"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org93d2890" class="outline-3">
|
||||
<h3 id="org93d2890"><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-orgd68cd9d" class="outline-2">
|
||||
<h2 id="orgd68cd9d"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orge05a4cf" class="outline-2">
|
||||
<h2 id="orge05a4cf"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org102695d" class="outline-3">
|
||||
<h3 id="org102695d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org1825acc" class="outline-3">
|
||||
<h3 id="org1825acc"><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="org1c24b68"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga607ead"><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-org81ab6b8" class="outline-3">
|
||||
<h3 id="org81ab6b8"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org4808d9b" class="outline-3">
|
||||
<h3 id="org4808d9b"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#org19023ef">1. Introduction</a></li>
|
||||
<li><a href="#orge3767f3">2. Context</a>
|
||||
<li><a href="#org1fa1400">1. Introduction</a></li>
|
||||
<li><a href="#org59cb4e8">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org90df6d5">2.1. Data structure</a></li>
|
||||
<li><a href="#org2411780">2.2. Access functions</a></li>
|
||||
<li><a href="#orgc70e565">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb7e26df">2.4. Test</a></li>
|
||||
<li><a href="#org2b006df">2.1. Data structure</a></li>
|
||||
<li><a href="#org826a396">2.2. Access functions</a></li>
|
||||
<li><a href="#org2908f3c">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbee4961">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge807612">3. Computation</a>
|
||||
<li><a href="#orgc964802">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgae1b270">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org47a0056">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org64f20b3">3.1.1. Get</a></li>
|
||||
<li><a href="#org61dc3ef">3.1.2. Compute</a></li>
|
||||
<li><a href="#orge1814cc">3.1.3. Test</a></li>
|
||||
<li><a href="#org8797d1b">3.1.1. Get</a></li>
|
||||
<li><a href="#org97dfa6c">3.1.2. Compute</a></li>
|
||||
<li><a href="#org1f39170">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1536e48">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org9db0c14">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9dd45d5">3.2.1. Get</a></li>
|
||||
<li><a href="#org5124a52">3.2.2. Compute</a></li>
|
||||
<li><a href="#org9c47be1">3.2.3. Test</a></li>
|
||||
<li><a href="#orgd56cbe4">3.2.1. Get</a></li>
|
||||
<li><a href="#orgd75021a">3.2.2. Compute</a></li>
|
||||
<li><a href="#org8118388">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71baa9f">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgdb0ad64">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2bc8f5a">3.3.1. Get</a></li>
|
||||
<li><a href="#org6ba0f9d">3.3.2. Compute</a></li>
|
||||
<li><a href="#org1969f96">3.3.3. Test</a></li>
|
||||
<li><a href="#orga3711ff">3.3.1. Get</a></li>
|
||||
<li><a href="#orgcb790be">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgfcea9bf">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46ead27">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org0fb4a5b">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4d844cf">3.4.1. Get</a></li>
|
||||
<li><a href="#orgf186323">3.4.2. Compute</a></li>
|
||||
<li><a href="#org7409a1b">3.4.3. Test</a></li>
|
||||
<li><a href="#org8ae3351">3.4.1. Get</a></li>
|
||||
<li><a href="#orga6ac2cf">3.4.2. Compute</a></li>
|
||||
<li><a href="#org51b88ea">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e8a96d">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org1e0d342">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf14b2ef">3.5.1. Get</a></li>
|
||||
<li><a href="#orgf8186f8">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgbbc75bf">3.5.3. Test</a></li>
|
||||
<li><a href="#org4736d49">3.5.1. Get</a></li>
|
||||
<li><a href="#org97632ee">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgb337baf">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7422a92">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org41257fa">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org1df9673">3.6.1. Get</a></li>
|
||||
<li><a href="#org6829aa9">3.6.2. Compute</a></li>
|
||||
<li><a href="#org62e25c5">3.6.3. Test</a></li>
|
||||
<li><a href="#org3faa0d5">3.6.1. Get</a></li>
|
||||
<li><a href="#org329121c">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgaa18940">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5da2ad">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org66db94c">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb75129">3.7.1. Get</a></li>
|
||||
<li><a href="#org9589c1d">3.7.2. Compute</a></li>
|
||||
<li><a href="#orga80e89e">3.7.3. Test</a></li>
|
||||
<li><a href="#org92a7588">3.7.1. Get</a></li>
|
||||
<li><a href="#org870d37f">3.7.2. Compute</a></li>
|
||||
<li><a href="#orge12e425">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org492f991">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org6c4c795">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org838f6c3">3.8.1. Get</a></li>
|
||||
<li><a href="#org6504581">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgff6f291">3.8.3. Test</a></li>
|
||||
<li><a href="#org2326002">3.8.1. Get</a></li>
|
||||
<li><a href="#org6a7e97b">3.8.2. Compute</a></li>
|
||||
<li><a href="#org3edb7c3">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38753a3">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org4e94cef">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2f972e">3.9.1. Get</a></li>
|
||||
<li><a href="#org8c13c79">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgd3b28b6">3.9.3. Test</a></li>
|
||||
<li><a href="#org9b54672">3.9.1. Get</a></li>
|
||||
<li><a href="#orga93702a">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgd6803cc">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d50bfe">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgc132f17">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge057852">3.10.1. Get</a></li>
|
||||
<li><a href="#org092ae17">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org9043bee">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org9a07695">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org61058c3">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgeb599e3">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org4746274">3.10.7. Test</a></li>
|
||||
<li><a href="#org83c2543">3.10.1. Get</a></li>
|
||||
<li><a href="#org3232a69">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org1248055">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgd98b351">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8feee9a">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org9f31c0c">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orge6b1250">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org575728a">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orge6f9c76">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4282a10">3.11.1. Get</a></li>
|
||||
<li><a href="#orgaa567d5">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org38bf8a0">3.11.3. Compute</a></li>
|
||||
<li><a href="#org853e7c6">3.11.4. Test</a></li>
|
||||
<li><a href="#orgce650b9">3.11.1. Get</a></li>
|
||||
<li><a href="#org27f2147">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org3768c73">3.11.3. Compute</a></li>
|
||||
<li><a href="#org3cb23ef">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f9e1b8">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org75af2dc">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org3ee77f5">3.12.1. Get</a></li>
|
||||
<li><a href="#org6d11af0">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org8f09ed9">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgda212e5">3.12.4. Test</a></li>
|
||||
<li><a href="#org29eb66e">3.12.1. Get</a></li>
|
||||
<li><a href="#org81afdfc">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org6111b51">3.12.3. Compute</a></li>
|
||||
<li><a href="#org2a3e61c">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-org19023ef" class="outline-2">
|
||||
<h2 id="org19023ef"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org1fa1400" class="outline-2">
|
||||
<h2 id="org1fa1400"><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-orge3767f3" class="outline-2">
|
||||
<h2 id="orge3767f3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org59cb4e8" class="outline-2">
|
||||
<h2 id="org59cb4e8"><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="org942ea34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8469c8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90df6d5" class="outline-3">
|
||||
<h3 id="org90df6d5"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2b006df" class="outline-3">
|
||||
<h3 id="org2b006df"><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>{
|
||||
@ -925,8 +925,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2411780" class="outline-3">
|
||||
<h3 id="org2411780"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org826a396" class="outline-3">
|
||||
<h3 id="org826a396"><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
|
||||
@ -946,8 +946,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc70e565" class="outline-3">
|
||||
<h3 id="orgc70e565"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2908f3c" class="outline-3">
|
||||
<h3 id="org2908f3c"><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
|
||||
@ -972,8 +972,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7e26df" class="outline-3">
|
||||
<h3 id="orgb7e26df"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgbee4961" class="outline-3">
|
||||
<h3 id="orgbee4961"><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>*/
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge807612" class="outline-2">
|
||||
<h2 id="orge807612"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-orgc964802" class="outline-2">
|
||||
<h2 id="orgc964802"><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
|
||||
@ -1163,8 +1163,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae1b270" class="outline-3">
|
||||
<h3 id="orgae1b270"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org47a0056" class="outline-3">
|
||||
<h3 id="org47a0056"><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
|
||||
@ -1179,8 +1179,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64f20b3" class="outline-4">
|
||||
<h4 id="org64f20b3"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8797d1b" class="outline-4">
|
||||
<h4 id="org8797d1b"><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>
|
||||
@ -1192,10 +1192,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61dc3ef" class="outline-4">
|
||||
<h4 id="org61dc3ef"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org97dfa6c" class="outline-4">
|
||||
<h4 id="org97dfa6c"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org1590319" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd534325" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1331,8 +1331,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1814cc" class="outline-4">
|
||||
<h4 id="orge1814cc"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1f39170" class="outline-4">
|
||||
<h4 id="org1f39170"><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>));
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1536e48" class="outline-3">
|
||||
<h3 id="org1536e48"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org9db0c14" class="outline-3">
|
||||
<h3 id="org9db0c14"><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>
|
||||
@ -1399,8 +1399,8 @@ 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-org9dd45d5" class="outline-4">
|
||||
<h4 id="org9dd45d5"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd56cbe4" class="outline-4">
|
||||
<h4 id="orgd56cbe4"><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>
|
||||
@ -1412,10 +1412,10 @@ 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-org5124a52" class="outline-4">
|
||||
<h4 id="org5124a52"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd75021a" class="outline-4">
|
||||
<h4 id="orgd75021a"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org61c185a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8df4d25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ 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-org9c47be1" class="outline-4">
|
||||
<h4 id="org9c47be1"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8118388" class="outline-4">
|
||||
<h4 id="org8118388"><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>*/
|
||||
@ -1661,8 +1661,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71baa9f" class="outline-3">
|
||||
<h3 id="org71baa9f"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgdb0ad64" class="outline-3">
|
||||
<h3 id="orgdb0ad64"><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
|
||||
@ -1677,8 +1677,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2bc8f5a" class="outline-4">
|
||||
<h4 id="org2bc8f5a"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga3711ff" class="outline-4">
|
||||
<h4 id="orga3711ff"><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>
|
||||
@ -1690,10 +1690,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ba0f9d" class="outline-4">
|
||||
<h4 id="org6ba0f9d"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcb790be" class="outline-4">
|
||||
<h4 id="orgcb790be"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org0de8877" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e5d6c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org1969f96" class="outline-4">
|
||||
<h4 id="org1969f96"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgfcea9bf" class="outline-4">
|
||||
<h4 id="orgfcea9bf"><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>*/
|
||||
@ -2077,8 +2077,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46ead27" class="outline-3">
|
||||
<h3 id="org46ead27"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org0fb4a5b" class="outline-3">
|
||||
<h3 id="org0fb4a5b"><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>
|
||||
@ -2093,8 +2093,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4d844cf" class="outline-4">
|
||||
<h4 id="org4d844cf"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8ae3351" class="outline-4">
|
||||
<h4 id="org8ae3351"><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>
|
||||
@ -2106,10 +2106,10 @@ 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-orgf186323" class="outline-4">
|
||||
<h4 id="orgf186323"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga6ac2cf" class="outline-4">
|
||||
<h4 id="orga6ac2cf"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgb35fe8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org772b0e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2362,8 +2362,8 @@ 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-org7409a1b" class="outline-4">
|
||||
<h4 id="org7409a1b"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org51b88ea" class="outline-4">
|
||||
<h4 id="org51b88ea"><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>*/
|
||||
@ -2381,8 +2381,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e8a96d" class="outline-3">
|
||||
<h3 id="org0e8a96d"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org1e0d342" class="outline-3">
|
||||
<h3 id="org1e0d342"><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
|
||||
@ -2395,8 +2395,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf14b2ef" class="outline-4">
|
||||
<h4 id="orgf14b2ef"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org4736d49" class="outline-4">
|
||||
<h4 id="org4736d49"><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>
|
||||
@ -2408,10 +2408,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8186f8" class="outline-4">
|
||||
<h4 id="orgf8186f8"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org97632ee" class="outline-4">
|
||||
<h4 id="org97632ee"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgc1c1ed6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2d6af6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbc75bf" class="outline-4">
|
||||
<h4 id="orgbbc75bf"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgb337baf" class="outline-4">
|
||||
<h4 id="orgb337baf"><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>*/
|
||||
@ -2639,8 +2639,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7422a92" class="outline-3">
|
||||
<h3 id="org7422a92"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org41257fa" class="outline-3">
|
||||
<h3 id="org41257fa"><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
|
||||
@ -2658,8 +2658,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1df9673" class="outline-4">
|
||||
<h4 id="org1df9673"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org3faa0d5" class="outline-4">
|
||||
<h4 id="org3faa0d5"><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>
|
||||
@ -2671,10 +2671,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6829aa9" class="outline-4">
|
||||
<h4 id="org6829aa9"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org329121c" class="outline-4">
|
||||
<h4 id="org329121c"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org55c5d7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32ce802" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3003,8 +3003,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org62e25c5" class="outline-4">
|
||||
<h4 id="org62e25c5"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgaa18940" class="outline-4">
|
||||
<h4 id="orgaa18940"><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>));
|
||||
@ -3026,8 +3026,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5da2ad" class="outline-3">
|
||||
<h3 id="orge5da2ad"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org66db94c" class="outline-3">
|
||||
<h3 id="org66db94c"><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
|
||||
@ -3042,8 +3042,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbb75129" class="outline-4">
|
||||
<h4 id="orgbb75129"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org92a7588" class="outline-4">
|
||||
<h4 id="org92a7588"><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>
|
||||
@ -3055,10 +3055,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9589c1d" class="outline-4">
|
||||
<h4 id="org9589c1d"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org870d37f" class="outline-4">
|
||||
<h4 id="org870d37f"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orge7433e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8489df2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga80e89e" class="outline-4">
|
||||
<h4 id="orga80e89e"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orge12e425" class="outline-4">
|
||||
<h4 id="orge12e425"><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>
|
||||
@ -3259,8 +3259,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org492f991" class="outline-3">
|
||||
<h3 id="org492f991"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org6c4c795" class="outline-3">
|
||||
<h3 id="org6c4c795"><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
|
||||
@ -3278,8 +3278,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org838f6c3" class="outline-4">
|
||||
<h4 id="org838f6c3"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org2326002" class="outline-4">
|
||||
<h4 id="org2326002"><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>
|
||||
@ -3291,10 +3291,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6504581" class="outline-4">
|
||||
<h4 id="org6504581"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org6a7e97b" class="outline-4">
|
||||
<h4 id="org6a7e97b"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org9efcc03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13921fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3511,8 +3511,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff6f291" class="outline-4">
|
||||
<h4 id="orgff6f291"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org3edb7c3" class="outline-4">
|
||||
<h4 id="org3edb7c3"><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>));
|
||||
@ -3534,8 +3534,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38753a3" class="outline-3">
|
||||
<h3 id="org38753a3"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org4e94cef" class="outline-3">
|
||||
<h3 id="org4e94cef"><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
|
||||
@ -3544,8 +3544,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc2f972e" class="outline-4">
|
||||
<h4 id="orgc2f972e"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org9b54672" class="outline-4">
|
||||
<h4 id="org9b54672"><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>
|
||||
@ -3557,10 +3557,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c13c79" class="outline-4">
|
||||
<h4 id="org8c13c79"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orga93702a" class="outline-4">
|
||||
<h4 id="orga93702a"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orge1a940f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgceb0b58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3760,8 +3760,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3b28b6" class="outline-4">
|
||||
<h4 id="orgd3b28b6"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgd6803cc" class="outline-4">
|
||||
<h4 id="orgd6803cc"><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>));
|
||||
@ -3784,8 +3784,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d50bfe" class="outline-3">
|
||||
<h3 id="org1d50bfe"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgc132f17" class="outline-3">
|
||||
<h3 id="orgc132f17"><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
|
||||
@ -3794,8 +3794,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge057852" class="outline-4">
|
||||
<h4 id="orge057852"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org83c2543" class="outline-4">
|
||||
<h4 id="org83c2543"><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>);
|
||||
@ -3808,10 +3808,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org092ae17" class="outline-4">
|
||||
<h4 id="org092ae17"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org3232a69" class="outline-4">
|
||||
<h4 id="org3232a69"><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="orgb7ed88f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdde6f68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3939,10 +3939,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9043bee" class="outline-4">
|
||||
<h4 id="org9043bee"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org1248055" class="outline-4">
|
||||
<h4 id="org1248055"><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="orgfcc8b09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6cdcba2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4147,10 +4147,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org9a07695" class="outline-4">
|
||||
<h4 id="org9a07695"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgd98b351" class="outline-4">
|
||||
<h4 id="orgd98b351"><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="orga25d214" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgffa2843" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4306,10 +4306,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61058c3" class="outline-4">
|
||||
<h4 id="org61058c3"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org8feee9a" class="outline-4">
|
||||
<h4 id="org8feee9a"><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="orgfb0755e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82f2b47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4492,10 +4492,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeb599e3" class="outline-4">
|
||||
<h4 id="orgeb599e3"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org9f31c0c" class="outline-4">
|
||||
<h4 id="org9f31c0c"><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="org5ec5c24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga5415f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4668,8 +4668,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4746274" class="outline-4">
|
||||
<h4 id="org4746274"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-orge6b1250" class="outline-4">
|
||||
<h4 id="orge6b1250"><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>));
|
||||
@ -4691,8 +4691,8 @@ 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-org575728a" class="outline-3">
|
||||
<h3 id="org575728a"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orge6f9c76" class="outline-3">
|
||||
<h3 id="orge6f9c76"><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>
|
||||
@ -4704,8 +4704,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4282a10" class="outline-4">
|
||||
<h4 id="org4282a10"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgce650b9" class="outline-4">
|
||||
<h4 id="orgce650b9"><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>
|
||||
@ -4717,10 +4717,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa567d5" class="outline-4">
|
||||
<h4 id="orgaa567d5"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org27f2147" class="outline-4">
|
||||
<h4 id="org27f2147"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org0882963" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6353fec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4901,10 +4901,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38bf8a0" class="outline-4">
|
||||
<h4 id="org38bf8a0"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org3768c73" class="outline-4">
|
||||
<h4 id="org3768c73"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgdb9d236" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org636ac86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5078,8 +5078,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org853e7c6" class="outline-4">
|
||||
<h4 id="org853e7c6"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org3cb23ef" class="outline-4">
|
||||
<h4 id="org3cb23ef"><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>*/
|
||||
@ -5095,8 +5095,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f9e1b8" class="outline-3">
|
||||
<h3 id="org4f9e1b8"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org75af2dc" class="outline-3">
|
||||
<h3 id="org75af2dc"><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>
|
||||
@ -5108,8 +5108,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ee77f5" class="outline-4">
|
||||
<h4 id="org3ee77f5"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org29eb66e" class="outline-4">
|
||||
<h4 id="org29eb66e"><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>
|
||||
@ -5121,10 +5121,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d11af0" class="outline-4">
|
||||
<h4 id="org6d11af0"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org81afdfc" class="outline-4">
|
||||
<h4 id="org81afdfc"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org20366c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3bc8208" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5338,10 +5338,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f09ed9" class="outline-4">
|
||||
<h4 id="org8f09ed9"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org6111b51" class="outline-4">
|
||||
<h4 id="org6111b51"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org7aa8f46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org717cd9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5549,8 +5549,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda212e5" class="outline-4">
|
||||
<h4 id="orgda212e5"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org2a3e61c" class="outline-4">
|
||||
<h4 id="org2a3e61c"><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>*/
|
||||
@ -5569,7 +5569,7 @@ 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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#org8531245">1. Context</a>
|
||||
<li><a href="#org2bb480a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6cbc5de">1.1. Data structure</a></li>
|
||||
<li><a href="#org69f08fc">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3013c82">2. Computation</a>
|
||||
<li><a href="#org91dff65">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge1097af">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgfc159af">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1014fbc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd70d8b7">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb47016a">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9076a46">2.1.4. Test</a></li>
|
||||
<li><a href="#org4316472">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfb5e5f1">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga1cb3bb">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7c8553c">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1172b7">2.2. Potential energy</a>
|
||||
<li><a href="#org225d9f7">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org89361f2">2.2.1. Get</a></li>
|
||||
<li><a href="#org5170698">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd746594">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org96e867d">2.2.4. Test</a></li>
|
||||
<li><a href="#org12ee711">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac8453a">2.2.2. Provide</a></li>
|
||||
<li><a href="#org644d1ee">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org890a154">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org645c98a">2.3. Local energy</a>
|
||||
<li><a href="#org79d671f">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org12863d7">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf9da2f1">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd72294e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgde3c505">2.3.4. Test</a></li>
|
||||
<li><a href="#orgb7c4865">2.3.1. Get</a></li>
|
||||
<li><a href="#org014905c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org25edfbf">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org763312e">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2f4120">2.4. Drift vector</a>
|
||||
<li><a href="#org9c5da11">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org235946e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb5834d2">2.4.2. Provide</a></li>
|
||||
<li><a href="#org87cee78">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org808d40f">2.4.4. Test</a></li>
|
||||
<li><a href="#orgd1828b8">2.4.1. Get</a></li>
|
||||
<li><a href="#org0b6ec77">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga5bcf93">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org605ffc3">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-org8531245" class="outline-2">
|
||||
<h2 id="org8531245"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2bb480a" class="outline-2">
|
||||
<h2 id="org2bb480a"><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-org6cbc5de" class="outline-3">
|
||||
<h3 id="org6cbc5de"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org69f08fc" class="outline-3">
|
||||
<h3 id="org69f08fc"><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-org3013c82" class="outline-2">
|
||||
<h2 id="org3013c82"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org91dff65" class="outline-2">
|
||||
<h2 id="org91dff65"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge1097af" class="outline-3">
|
||||
<h3 id="orge1097af"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgfc159af" class="outline-3">
|
||||
<h3 id="orgfc159af"><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-org1014fbc" class="outline-4">
|
||||
<h4 id="org1014fbc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4316472" class="outline-4">
|
||||
<h4 id="org4316472"><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-orgd70d8b7" class="outline-4">
|
||||
<h4 id="orgd70d8b7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfb5e5f1" class="outline-4">
|
||||
<h4 id="orgfb5e5f1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb47016a" class="outline-4">
|
||||
<h4 id="orgb47016a"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga1cb3bb" class="outline-4">
|
||||
<h4 id="orga1cb3bb"><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="orgdc969c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d9f2e1" 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-org9076a46" class="outline-4">
|
||||
<h4 id="org9076a46"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7c8553c" class="outline-4">
|
||||
<h4 id="org7c8553c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf1172b7" class="outline-3">
|
||||
<h3 id="orgf1172b7"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org225d9f7" class="outline-3">
|
||||
<h3 id="org225d9f7"><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-org89361f2" class="outline-4">
|
||||
<h4 id="org89361f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org12ee711" class="outline-4">
|
||||
<h4 id="org12ee711"><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-org5170698" class="outline-4">
|
||||
<h4 id="org5170698"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgac8453a" class="outline-4">
|
||||
<h4 id="orgac8453a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd746594" class="outline-4">
|
||||
<h4 id="orgd746594"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org644d1ee" class="outline-4">
|
||||
<h4 id="org644d1ee"><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="orgf3daf0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2d22c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96e867d" class="outline-4">
|
||||
<h4 id="org96e867d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org890a154" class="outline-4">
|
||||
<h4 id="org890a154"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org645c98a" class="outline-3">
|
||||
<h3 id="org645c98a"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org79d671f" class="outline-3">
|
||||
<h3 id="org79d671f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org12863d7" class="outline-4">
|
||||
<h4 id="org12863d7"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7c4865" class="outline-4">
|
||||
<h4 id="orgb7c4865"><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>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9da2f1" class="outline-4">
|
||||
<h4 id="orgf9da2f1"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org014905c" class="outline-4">
|
||||
<h4 id="org014905c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd72294e" class="outline-4">
|
||||
<h4 id="orgd72294e"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org25edfbf" class="outline-4">
|
||||
<h4 id="org25edfbf"><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="org2858176" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org69f0dd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde3c505" class="outline-4">
|
||||
<h4 id="orgde3c505"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org763312e" class="outline-4">
|
||||
<h4 id="org763312e"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc2f4120" class="outline-3">
|
||||
<h3 id="orgc2f4120"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org9c5da11" class="outline-3">
|
||||
<h3 id="org9c5da11"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235946e" class="outline-4">
|
||||
<h4 id="org235946e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd1828b8" class="outline-4">
|
||||
<h4 id="orgd1828b8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5834d2" class="outline-4">
|
||||
<h4 id="orgb5834d2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org0b6ec77" class="outline-4">
|
||||
<h4 id="org0b6ec77"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87cee78" class="outline-4">
|
||||
<h4 id="org87cee78"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orga5bcf93" class="outline-4">
|
||||
<h4 id="orga5bcf93"><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="orgfcf1b5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2449fd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org808d40f" class="outline-4">
|
||||
<h4 id="org808d40f"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org605ffc3" class="outline-4">
|
||||
<h4 id="org605ffc3"><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: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0cf0f83">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgb85ad3d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2f27df3">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org60867e3">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd4afccd">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge57c9e2">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf0f83" class="outline-2">
|
||||
<h2 id="org0cf0f83"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org60867e3" class="outline-2">
|
||||
<h2 id="org60867e3"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb85ad3d" class="outline-2">
|
||||
<h2 id="orgb85ad3d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgd4afccd" class="outline-2">
|
||||
<h2 id="orgd4afccd"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f27df3" class="outline-2">
|
||||
<h2 id="org2f27df3"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orge57c9e2" class="outline-2">
|
||||
<h2 id="orge57c9e2"><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
|
||||
@ -539,7 +539,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#org0c98f41">1. Context</a>
|
||||
<li><a href="#org4b857e9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgefecdd3">1.1. Data structure</a></li>
|
||||
<li><a href="#org1a72180">1.2. Access functions</a>
|
||||
<li><a href="#org35e384f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd210c00">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org569575c">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org3281c17">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7fc17d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0d6fc28">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a21040">2. Computation</a>
|
||||
<li><a href="#org35afe0d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga7d33e2">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgdf54206">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4668d61">2.1.1. Get</a></li>
|
||||
<li><a href="#orga390bf9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6e8cca7">2.1.3. Compute</a></li>
|
||||
<li><a href="#orga253e5e">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org8294af8">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd2d5667">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3ab1442">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgb5a31c3">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9cd7bb">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org2706b43">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga78b399">2.2.1. Get</a></li>
|
||||
<li><a href="#org1e87b41">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0e13175">2.2.3. Compute</a></li>
|
||||
<li><a href="#org93eb547">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orge4b0eca">2.2.1. Get</a></li>
|
||||
<li><a href="#orga8b51b1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org47262e0">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4ea6f83">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4482d09">2.3. Test</a></li>
|
||||
<li><a href="#org2639492">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c98f41" class="outline-2">
|
||||
<h2 id="org0c98f41"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4b857e9" class="outline-2">
|
||||
<h2 id="org4b857e9"><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-orgefecdd3" class="outline-3">
|
||||
<h3 id="orgefecdd3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org35e384f" class="outline-3">
|
||||
<h3 id="org35e384f"><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-org1a72180" class="outline-3">
|
||||
<h3 id="org1a72180"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd210c00" class="outline-3">
|
||||
<h3 id="orgd210c00"><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-org569575c" class="outline-4">
|
||||
<h4 id="org569575c"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org3281c17" class="outline-4">
|
||||
<h4 id="org3281c17"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7fc17d" class="outline-3">
|
||||
<h3 id="orgb7fc17d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0d6fc28" class="outline-3">
|
||||
<h3 id="org0d6fc28"><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-org4a21040" class="outline-2">
|
||||
<h2 id="org4a21040"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org35afe0d" class="outline-2">
|
||||
<h2 id="org35afe0d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga7d33e2" class="outline-3">
|
||||
<h3 id="orga7d33e2"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgdf54206" class="outline-3">
|
||||
<h3 id="orgdf54206"><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-org4668d61" class="outline-4">
|
||||
<h4 id="org4668d61"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8294af8" class="outline-4">
|
||||
<h4 id="org8294af8"><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>
|
||||
@ -555,14 +555,14 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga390bf9" class="outline-4">
|
||||
<h4 id="orga390bf9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd2d5667" class="outline-4">
|
||||
<h4 id="orgd2d5667"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e8cca7" class="outline-4">
|
||||
<h4 id="org6e8cca7"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org3ab1442" class="outline-4">
|
||||
<h4 id="org3ab1442"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge0d44ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e98281" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -736,8 +736,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga253e5e" class="outline-4">
|
||||
<h4 id="orga253e5e"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgb5a31c3" class="outline-4">
|
||||
<h4 id="orgb5a31c3"><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
|
||||
@ -831,12 +831,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9cd7bb" class="outline-3">
|
||||
<h3 id="orge9cd7bb"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org2706b43" class="outline-3">
|
||||
<h3 id="org2706b43"><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-orga78b399" class="outline-4">
|
||||
<h4 id="orga78b399"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge4b0eca" class="outline-4">
|
||||
<h4 id="orge4b0eca"><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>
|
||||
@ -860,14 +860,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e87b41" class="outline-4">
|
||||
<h4 id="org1e87b41"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga8b51b1" class="outline-4">
|
||||
<h4 id="orga8b51b1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e13175" class="outline-4">
|
||||
<h4 id="org0e13175"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org47262e0" class="outline-4">
|
||||
<h4 id="org47262e0"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org3d4c8dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e0e2c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1039,8 +1039,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93eb547" class="outline-4">
|
||||
<h4 id="org93eb547"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org4ea6f83" class="outline-4">
|
||||
<h4 id="org4ea6f83"><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
|
||||
@ -1187,14 +1187,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4482d09" class="outline-3">
|
||||
<h3 id="org4482d09"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org2639492" class="outline-3">
|
||||
<h3 id="org2639492"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#org4879143">1. Context</a>
|
||||
<li><a href="#org8f7d7ea">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9b22e80">1.1. Data structure</a></li>
|
||||
<li><a href="#org8f0ccdc">1.2. Access functions</a></li>
|
||||
<li><a href="#org9bd7099">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbb74d86">1.4. Test</a></li>
|
||||
<li><a href="#org40ad04f">1.1. Data structure</a></li>
|
||||
<li><a href="#orga6d5d70">1.2. Access functions</a></li>
|
||||
<li><a href="#orgebf9f2f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga2a74cb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bb79ef">2. Computation</a>
|
||||
<li><a href="#orge239770">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2c1493c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org73cae0e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org389a6bf">2.1.1. Get</a></li>
|
||||
<li><a href="#org0367d36">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb10145c">2.1.3. Test</a></li>
|
||||
<li><a href="#org946bafd">2.1.1. Get</a></li>
|
||||
<li><a href="#org54b5515">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd65e69b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fd224b">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgd09c671">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc69ae10">2.2.1. Get</a></li>
|
||||
<li><a href="#org3ca8681">2.2.2. Compute</a></li>
|
||||
<li><a href="#org16e91c1">2.2.3. Test</a></li>
|
||||
<li><a href="#orgf4bdff5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf8d860a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc7f19ea">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95b8f94">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org443725b">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge943085">2.3.1. Get</a></li>
|
||||
<li><a href="#orgae5fc4c">2.3.2. Compute</a></li>
|
||||
<li><a href="#org060fc49">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb727d81">2.3.1. Get</a></li>
|
||||
<li><a href="#org2bb41f0">2.3.2. Compute</a></li>
|
||||
<li><a href="#org224e9ec">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-org4879143" class="outline-2">
|
||||
<h2 id="org4879143"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8f7d7ea" class="outline-2">
|
||||
<h2 id="org8f7d7ea"><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-org9b22e80" class="outline-3">
|
||||
<h3 id="org9b22e80"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org40ad04f" class="outline-3">
|
||||
<h3 id="org40ad04f"><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-org8f0ccdc" class="outline-3">
|
||||
<h3 id="org8f0ccdc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga6d5d70" class="outline-3">
|
||||
<h3 id="orga6d5d70"><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-org9bd7099" class="outline-3">
|
||||
<h3 id="org9bd7099"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgebf9f2f" class="outline-3">
|
||||
<h3 id="orgebf9f2f"><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-orgbb74d86" class="outline-3">
|
||||
<h3 id="orgbb74d86"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga2a74cb" class="outline-3">
|
||||
<h3 id="orga2a74cb"><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-org8bb79ef" class="outline-2">
|
||||
<h2 id="org8bb79ef"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge239770" class="outline-2">
|
||||
<h2 id="orge239770"><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-org2c1493c" class="outline-3">
|
||||
<h3 id="org2c1493c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org73cae0e" class="outline-3">
|
||||
<h3 id="org73cae0e"><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-org389a6bf" class="outline-4">
|
||||
<h4 id="org389a6bf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org946bafd" class="outline-4">
|
||||
<h4 id="org946bafd"><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-org0367d36" class="outline-4">
|
||||
<h4 id="org0367d36"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org54b5515" class="outline-4">
|
||||
<h4 id="org54b5515"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge4d134c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1801d3b" 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-orgb10145c" class="outline-4">
|
||||
<h4 id="orgb10145c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd65e69b" class="outline-4">
|
||||
<h4 id="orgd65e69b"><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-org6fd224b" class="outline-3">
|
||||
<h3 id="org6fd224b"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgd09c671" class="outline-3">
|
||||
<h3 id="orgd09c671"><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-orgc69ae10" class="outline-4">
|
||||
<h4 id="orgc69ae10"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf4bdff5" class="outline-4">
|
||||
<h4 id="orgf4bdff5"><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-org3ca8681" class="outline-4">
|
||||
<h4 id="org3ca8681"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf8d860a" class="outline-4">
|
||||
<h4 id="orgf8d860a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org86713f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6b02f3" 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-org16e91c1" class="outline-4">
|
||||
<h4 id="org16e91c1"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc7f19ea" class="outline-4">
|
||||
<h4 id="orgc7f19ea"><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-org95b8f94" class="outline-3">
|
||||
<h3 id="org95b8f94"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org443725b" class="outline-3">
|
||||
<h3 id="org443725b"><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-orge943085" class="outline-4">
|
||||
<h4 id="orge943085"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb727d81" class="outline-4">
|
||||
<h4 id="orgb727d81"><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-orgae5fc4c" class="outline-4">
|
||||
<h4 id="orgae5fc4c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org2bb41f0" class="outline-4">
|
||||
<h4 id="org2bb41f0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org80605b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcea628e" 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-org060fc49" class="outline-4">
|
||||
<h4 id="org060fc49"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org224e9ec" class="outline-4">
|
||||
<h4 id="org224e9ec"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#org5bca177">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgbc546d9">2. Precision</a></li>
|
||||
<li><a href="#org74101d7">3. Range</a></li>
|
||||
<li><a href="#org03cd55d">4. Helper functions</a></li>
|
||||
<li><a href="#orgf62ab48">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org743a02b">2. Precision</a></li>
|
||||
<li><a href="#org6697fd5">3. Range</a></li>
|
||||
<li><a href="#org1f3e52c">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bca177" class="outline-2">
|
||||
<h2 id="org5bca177"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgf62ab48" class="outline-2">
|
||||
<h2 id="orgf62ab48"><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="org4c0a7a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e954cc" 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-orgbc546d9" class="outline-2">
|
||||
<h2 id="orgbc546d9"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org743a02b" class="outline-2">
|
||||
<h2 id="org743a02b"><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-org74101d7" class="outline-2">
|
||||
<h2 id="org74101d7"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6697fd5" class="outline-2">
|
||||
<h2 id="org6697fd5"><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-org03cd55d" class="outline-2">
|
||||
<h2 id="org03cd55d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org1f3e52c" class="outline-2">
|
||||
<h2 id="org1f3e52c"><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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:05 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#org93f3078">1. Context</a>
|
||||
<li><a href="#org3d5f753">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdf23ab">1.1. Data structure</a></li>
|
||||
<li><a href="#org8a8e85c">1.2. Access functions</a>
|
||||
<li><a href="#org0cd1125">1.1. Data structure</a></li>
|
||||
<li><a href="#org035eeed">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1a61823">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org85da38d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org7341a9f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgb7e3151">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5bd67a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb684e22">1.4. Test</a></li>
|
||||
<li><a href="#org0556f93">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org61d0106">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93f3078" class="outline-2">
|
||||
<h2 id="org93f3078"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3d5f753" class="outline-2">
|
||||
<h2 id="org3d5f753"><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:
|
||||
@ -413,8 +413,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdf23ab" class="outline-3">
|
||||
<h3 id="orgcdf23ab"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0cd1125" class="outline-3">
|
||||
<h3 id="org0cd1125"><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> {
|
||||
@ -452,8 +452,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a8e85c" class="outline-3">
|
||||
<h3 id="org8a8e85c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org035eeed" class="outline-3">
|
||||
<h3 id="org035eeed"><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
|
||||
@ -464,8 +464,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a61823" class="outline-4">
|
||||
<h4 id="org1a61823"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org7341a9f" class="outline-4">
|
||||
<h4 id="org7341a9f"><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.
|
||||
@ -487,8 +487,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85da38d" class="outline-4">
|
||||
<h4 id="org85da38d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgb7e3151" class="outline-4">
|
||||
<h4 id="orgb7e3151"><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).
|
||||
@ -516,8 +516,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd5bd67a" class="outline-3">
|
||||
<h3 id="orgd5bd67a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0556f93" class="outline-3">
|
||||
<h3 id="org0556f93"><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
|
||||
@ -654,8 +654,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb684e22" class="outline-3">
|
||||
<h3 id="orgb684e22"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org61d0106" class="outline-3">
|
||||
<h3 id="org61d0106"><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>*/
|
||||
@ -714,7 +714,7 @@ 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: 2022-07-11 Mon 09:05</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#org28d1624">1. Headers</a></li>
|
||||
<li><a href="#org5f7224f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org7a4f1c9">1. Headers</a></li>
|
||||
<li><a href="#org2bdaa94">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org6cf344b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org80a0122">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1949368">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcfe47dd">2.1.2. C header</a></li>
|
||||
<li><a href="#org508f81c">2.1.3. C source</a></li>
|
||||
<li><a href="#org0a1a854">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1840132">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orged8f5b5">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb55d183">2.1.3. C source</a></li>
|
||||
<li><a href="#org40031ff">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5d1a5c">3. Woodbury 2x2</a>
|
||||
<li><a href="#org6ba9334">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfca00a">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org9b85098">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbeaed32">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5476036">3.1.2. C header</a></li>
|
||||
<li><a href="#org4b28132">3.1.3. C source</a></li>
|
||||
<li><a href="#org5e15bfa">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6501dff">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0442e62">3.1.2. C header</a></li>
|
||||
<li><a href="#org2fc15de">3.1.3. C source</a></li>
|
||||
<li><a href="#org584a706">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org801c510">4. Woodbury 3x3</a>
|
||||
<li><a href="#org1233168">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org54310b0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org1b32879">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org505adc3">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orge99eb92">4.1.2. C header</a></li>
|
||||
<li><a href="#org0cbd4a5">4.1.3. C source</a></li>
|
||||
<li><a href="#org5cfce83">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgee42fb8">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org0b882a9">4.1.2. C header</a></li>
|
||||
<li><a href="#org3d2e1aa">4.1.3. C source</a></li>
|
||||
<li><a href="#orga43af56">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43e98da">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org3ad3eac">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3bcea6c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgb3ffaf3">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb12f186">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org9b3fe9b">5.1.2. C header</a></li>
|
||||
<li><a href="#org47e7758">5.1.3. C source</a></li>
|
||||
<li><a href="#orgc04f123">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org533c023">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org3672732">5.1.2. C header</a></li>
|
||||
<li><a href="#org164fab4">5.1.3. C source</a></li>
|
||||
<li><a href="#org29cd305">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcec8557">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org46fb9d7">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5753ad">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgedef378">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org503f3ee">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org415ea17">6.1.2. C header</a></li>
|
||||
<li><a href="#org0abb3fe">6.1.3. C source</a></li>
|
||||
<li><a href="#org8f7ec7c">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org4e7fb03">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org17ce314">6.1.2. C header</a></li>
|
||||
<li><a href="#org03fd4ad">6.1.3. C source</a></li>
|
||||
<li><a href="#org2eb61c6">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ee181d">7. Helper Functions</a>
|
||||
<li><a href="#orgf0b3dfa">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgebfd088">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgaca1909">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga9226d6">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org0cf7de5">7.1.2. C header</a></li>
|
||||
<li><a href="#orgcadcd33">7.1.3. C source</a></li>
|
||||
<li><a href="#orgfaebd83">7.1.4. Performance</a></li>
|
||||
<li><a href="#org5bf5c37">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org440538d">7.1.2. C header</a></li>
|
||||
<li><a href="#org694dd42">7.1.3. C source</a></li>
|
||||
<li><a href="#orga87b950">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc71e5d0">8. End of files</a></li>
|
||||
<li><a href="#org639d230">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28d1624" class="outline-2">
|
||||
<h2 id="org28d1624"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org7a4f1c9" class="outline-2">
|
||||
<h2 id="org7a4f1c9"><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-org5f7224f" class="outline-2">
|
||||
<h2 id="org5f7224f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org2bdaa94" class="outline-2">
|
||||
<h2 id="org2bdaa94"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6cf344b" class="outline-3">
|
||||
<h3 id="org6cf344b"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org80a0122" class="outline-3">
|
||||
<h3 id="org80a0122"><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="org9005a4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5d2821" 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-org1949368" class="outline-4">
|
||||
<h4 id="org1949368"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1840132" class="outline-4">
|
||||
<h4 id="org1840132"><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-orgcfe47dd" class="outline-4">
|
||||
<h4 id="orgcfe47dd"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orged8f5b5" class="outline-4">
|
||||
<h4 id="orged8f5b5"><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-org508f81c" class="outline-4">
|
||||
<h4 id="org508f81c"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb55d183" class="outline-4">
|
||||
<h4 id="orgb55d183"><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-org0a1a854" class="outline-4">
|
||||
<h4 id="org0a1a854"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org40031ff" class="outline-4">
|
||||
<h4 id="org40031ff"><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-orgd5d1a5c" class="outline-2">
|
||||
<h2 id="orgd5d1a5c"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org6ba9334" class="outline-2">
|
||||
<h2 id="org6ba9334"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbfca00a" class="outline-3">
|
||||
<h3 id="orgbfca00a"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org9b85098" class="outline-3">
|
||||
<h3 id="org9b85098"><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="org65ab6a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d86ac1" 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-orgbeaed32" class="outline-4">
|
||||
<h4 id="orgbeaed32"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6501dff" class="outline-4">
|
||||
<h4 id="org6501dff"><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-org5476036" class="outline-4">
|
||||
<h4 id="org5476036"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0442e62" class="outline-4">
|
||||
<h4 id="org0442e62"><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-org4b28132" class="outline-4">
|
||||
<h4 id="org4b28132"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2fc15de" class="outline-4">
|
||||
<h4 id="org2fc15de"><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-org5e15bfa" class="outline-4">
|
||||
<h4 id="org5e15bfa"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org584a706" class="outline-4">
|
||||
<h4 id="org584a706"><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-org801c510" class="outline-2">
|
||||
<h2 id="org801c510"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org1233168" class="outline-2">
|
||||
<h2 id="org1233168"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org54310b0" class="outline-3">
|
||||
<h3 id="org54310b0"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org1b32879" class="outline-3">
|
||||
<h3 id="org1b32879"><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="org47d2fd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga07dc4d" 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-org505adc3" class="outline-4">
|
||||
<h4 id="org505adc3"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgee42fb8" class="outline-4">
|
||||
<h4 id="orgee42fb8"><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-orge99eb92" class="outline-4">
|
||||
<h4 id="orge99eb92"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0b882a9" class="outline-4">
|
||||
<h4 id="org0b882a9"><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-org0cbd4a5" class="outline-4">
|
||||
<h4 id="org0cbd4a5"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org3d2e1aa" class="outline-4">
|
||||
<h4 id="org3d2e1aa"><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-org5cfce83" class="outline-4">
|
||||
<h4 id="org5cfce83"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga43af56" class="outline-4">
|
||||
<h4 id="orga43af56"><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-org43e98da" class="outline-2">
|
||||
<h2 id="org43e98da"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org3ad3eac" class="outline-2">
|
||||
<h2 id="org3ad3eac"><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-org3bcea6c" class="outline-3">
|
||||
<h3 id="org3bcea6c"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgb3ffaf3" class="outline-3">
|
||||
<h3 id="orgb3ffaf3"><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="orgf1cf6bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd61235" 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-orgb12f186" class="outline-4">
|
||||
<h4 id="orgb12f186"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org533c023" class="outline-4">
|
||||
<h4 id="org533c023"><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-org9b3fe9b" class="outline-4">
|
||||
<h4 id="org9b3fe9b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3672732" class="outline-4">
|
||||
<h4 id="org3672732"><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-org47e7758" class="outline-4">
|
||||
<h4 id="org47e7758"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org164fab4" class="outline-4">
|
||||
<h4 id="org164fab4"><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-orgc04f123" class="outline-4">
|
||||
<h4 id="orgc04f123"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org29cd305" class="outline-4">
|
||||
<h4 id="org29cd305"><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-orgcec8557" class="outline-2">
|
||||
<h2 id="orgcec8557"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org46fb9d7" class="outline-2">
|
||||
<h2 id="org46fb9d7"><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-orgb5753ad" class="outline-3">
|
||||
<h3 id="orgb5753ad"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgedef378" class="outline-3">
|
||||
<h3 id="orgedef378"><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="org1e5d008" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82d75c6" 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-org503f3ee" class="outline-4">
|
||||
<h4 id="org503f3ee"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4e7fb03" class="outline-4">
|
||||
<h4 id="org4e7fb03"><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-org415ea17" class="outline-4">
|
||||
<h4 id="org415ea17"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org17ce314" class="outline-4">
|
||||
<h4 id="org17ce314"><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-org0abb3fe" class="outline-4">
|
||||
<h4 id="org0abb3fe"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org03fd4ad" class="outline-4">
|
||||
<h4 id="org03fd4ad"><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-org8f7ec7c" class="outline-4">
|
||||
<h4 id="org8f7ec7c"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org2eb61c6" class="outline-4">
|
||||
<h4 id="org2eb61c6"><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-org0ee181d" class="outline-2">
|
||||
<h2 id="org0ee181d"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf0b3dfa" class="outline-2">
|
||||
<h2 id="orgf0b3dfa"><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-orgebfd088" class="outline-3">
|
||||
<h3 id="orgebfd088"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgaca1909" class="outline-3">
|
||||
<h3 id="orgaca1909"><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="org1493b22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9600e64" 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-orga9226d6" class="outline-4">
|
||||
<h4 id="orga9226d6"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5bf5c37" class="outline-4">
|
||||
<h4 id="org5bf5c37"><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-org0cf7de5" class="outline-4">
|
||||
<h4 id="org0cf7de5"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org440538d" class="outline-4">
|
||||
<h4 id="org440538d"><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-orgcadcd33" class="outline-4">
|
||||
<h4 id="orgcadcd33"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org694dd42" class="outline-4">
|
||||
<h4 id="org694dd42"><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-orgfaebd83" class="outline-4">
|
||||
<h4 id="orgfaebd83"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga87b950" class="outline-4">
|
||||
<h4 id="orga87b950"><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-orgc71e5d0" class="outline-2">
|
||||
<h2 id="orgc71e5d0"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org639d230" class="outline-2">
|
||||
<h2 id="org639d230"><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: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#orgedd9b82">1. CHBrClF</a>
|
||||
<li><a href="#org735159c">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc675a89">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org335ce67">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9aeb63f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgbb4eaae">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgfcfa3a7">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcbae83a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgca506f7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org545fd20">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c1ba25">2. N2</a>
|
||||
<li><a href="#org47f712d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org4c71737">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd81da3d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org39a90a9">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgcf7b42e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc76c25a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgede479f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedd9b82" class="outline-2">
|
||||
<h2 id="orgedd9b82"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org735159c" class="outline-2">
|
||||
<h2 id="org735159c"><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-orgc675a89" class="outline-3">
|
||||
<h3 id="orgc675a89"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgfcfa3a7" class="outline-3">
|
||||
<h3 id="orgfcfa3a7"><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-org335ce67" class="outline-3">
|
||||
<h3 id="org335ce67"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgcbae83a" class="outline-3">
|
||||
<h3 id="orgcbae83a"><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-org9aeb63f" class="outline-3">
|
||||
<h3 id="org9aeb63f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgca506f7" class="outline-3">
|
||||
<h3 id="orgca506f7"><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-orgbb4eaae" class="outline-3">
|
||||
<h3 id="orgbb4eaae"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org545fd20" class="outline-3">
|
||||
<h3 id="org545fd20"><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-org8c1ba25" class="outline-2">
|
||||
<h2 id="org8c1ba25"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org47f712d" class="outline-2">
|
||||
<h2 id="org47f712d"><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-org4c71737" class="outline-3">
|
||||
<h3 id="org4c71737"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgcf7b42e" class="outline-3">
|
||||
<h3 id="orgcf7b42e"><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-orgd81da3d" class="outline-3">
|
||||
<h3 id="orgd81da3d"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgc76c25a" class="outline-3">
|
||||
<h3 id="orgc76c25a"><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-org39a90a9" class="outline-3">
|
||||
<h3 id="org39a90a9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgede479f" class="outline-3">
|
||||
<h3 id="orgede479f"><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: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:32 -->
|
||||
<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="#org19c22ab">1. Local functions</a>
|
||||
<li><a href="#org10fd5f8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org808ce15">1.1. Open file</a></li>
|
||||
<li><a href="#org3d0a2b5">1.2. Electron</a></li>
|
||||
<li><a href="#org55568de">1.3. Nucleus</a>
|
||||
<li><a href="#org46d6012">1.1. Open file</a></li>
|
||||
<li><a href="#org284553a">1.2. Electron</a></li>
|
||||
<li><a href="#orgfd879bd">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4a6881">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org6689fbf">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org063c1b5">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgdf5ac6c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd4c4c4f">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org769869f">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5321591">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org848a29f">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org488c927">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9ca2037">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9b01fc2">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org13712c0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org847f5f2">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org04fa4d5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org31c87d1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org3b2cf5b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org22e130d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgac3b9ab">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7768a6b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2e2932a">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdada165">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgdeb8be8">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orge65e8ca">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org618e57a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge1f4f53">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7b3dc05">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7e53b62">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4095cdf">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org84519ca">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9e0d78b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org90c835e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org17128a5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbb496df">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org372b0c8">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgd792132">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga88784d">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda95db1">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgeec2b2b">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org8a037ed">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org72ff1ec">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org0d32c10">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org577cb7c">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f71035">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org7ba63e6">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fd4998">2. Read everything</a></li>
|
||||
<li><a href="#org81b8c67">3. Test</a>
|
||||
<li><a href="#orgd659edc">2. Read everything</a></li>
|
||||
<li><a href="#org7f73537">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgff71a17">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgccca85f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org2679104">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7dbac0e">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org246c88d">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1375966">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdd8e3f6">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org9fa2b85">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-org19c22ab" class="outline-2">
|
||||
<h2 id="org19c22ab"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org10fd5f8" class="outline-2">
|
||||
<h2 id="org10fd5f8"><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-org808ce15" class="outline-3">
|
||||
<h3 id="org808ce15"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org46d6012" class="outline-3">
|
||||
<h3 id="org46d6012"><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-org3d0a2b5" class="outline-3">
|
||||
<h3 id="org3d0a2b5"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org284553a" class="outline-3">
|
||||
<h3 id="org284553a"><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-org55568de" class="outline-3">
|
||||
<h3 id="org55568de"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfd879bd" class="outline-3">
|
||||
<h3 id="orgfd879bd"><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-orgc4a6881" class="outline-4">
|
||||
<h4 id="orgc4a6881"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgdf5ac6c" class="outline-4">
|
||||
<h4 id="orgdf5ac6c"><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-org6689fbf" class="outline-4">
|
||||
<h4 id="org6689fbf"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgd4c4c4f" class="outline-4">
|
||||
<h4 id="orgd4c4c4f"><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-org063c1b5" class="outline-4">
|
||||
<h4 id="org063c1b5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org769869f" class="outline-4">
|
||||
<h4 id="org769869f"><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-org5321591" class="outline-3">
|
||||
<h3 id="org5321591"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org848a29f" class="outline-3">
|
||||
<h3 id="org848a29f"><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-org488c927" class="outline-4">
|
||||
<h4 id="org488c927"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orge65e8ca" class="outline-4">
|
||||
<h4 id="orge65e8ca"><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-org9ca2037" class="outline-4">
|
||||
<h4 id="org9ca2037"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org618e57a" class="outline-4">
|
||||
<h4 id="org618e57a"><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-org9b01fc2" class="outline-4">
|
||||
<h4 id="org9b01fc2"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orge1f4f53" class="outline-4">
|
||||
<h4 id="orge1f4f53"><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-org13712c0" class="outline-4">
|
||||
<h4 id="org13712c0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org7b3dc05" class="outline-4">
|
||||
<h4 id="org7b3dc05"><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-org847f5f2" class="outline-4">
|
||||
<h4 id="org847f5f2"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org7e53b62" class="outline-4">
|
||||
<h4 id="org7e53b62"><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-org04fa4d5" class="outline-4">
|
||||
<h4 id="org04fa4d5"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org4095cdf" class="outline-4">
|
||||
<h4 id="org4095cdf"><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-org31c87d1" class="outline-4">
|
||||
<h4 id="org31c87d1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org84519ca" class="outline-4">
|
||||
<h4 id="org84519ca"><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-org3b2cf5b" class="outline-4">
|
||||
<h4 id="org3b2cf5b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org9e0d78b" class="outline-4">
|
||||
<h4 id="org9e0d78b"><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-org22e130d" class="outline-4">
|
||||
<h4 id="org22e130d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org90c835e" class="outline-4">
|
||||
<h4 id="org90c835e"><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-orgac3b9ab" class="outline-4">
|
||||
<h4 id="orgac3b9ab"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org17128a5" class="outline-4">
|
||||
<h4 id="org17128a5"><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-org7768a6b" class="outline-4">
|
||||
<h4 id="org7768a6b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgbb496df" class="outline-4">
|
||||
<h4 id="orgbb496df"><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-org2e2932a" class="outline-4">
|
||||
<h4 id="org2e2932a"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org372b0c8" class="outline-4">
|
||||
<h4 id="org372b0c8"><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-orgdada165" class="outline-4">
|
||||
<h4 id="orgdada165"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgd792132" class="outline-4">
|
||||
<h4 id="orgd792132"><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-orgdeb8be8" class="outline-4">
|
||||
<h4 id="orgdeb8be8"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orga88784d" class="outline-4">
|
||||
<h4 id="orga88784d"><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-orgda95db1" class="outline-3">
|
||||
<h3 id="orgda95db1"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgeec2b2b" class="outline-3">
|
||||
<h3 id="orgeec2b2b"><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-org8a037ed" class="outline-4">
|
||||
<h4 id="org8a037ed"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org0d32c10" class="outline-4">
|
||||
<h4 id="org0d32c10"><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-org72ff1ec" class="outline-4">
|
||||
<h4 id="org72ff1ec"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org577cb7c" class="outline-4">
|
||||
<h4 id="org577cb7c"><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-org7f71035" class="outline-3">
|
||||
<h3 id="org7f71035"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org7ba63e6" class="outline-3">
|
||||
<h3 id="org7ba63e6"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4fd4998" class="outline-2">
|
||||
<h2 id="org4fd4998"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgd659edc" class="outline-2">
|
||||
<h2 id="orgd659edc"><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-org81b8c67" class="outline-2">
|
||||
<h2 id="org81b8c67"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org7f73537" class="outline-2">
|
||||
<h2 id="org7f73537"><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
|
||||
@ -1598,8 +1598,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff71a17" class="outline-4">
|
||||
<h4 id="orgff71a17"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org246c88d" class="outline-4">
|
||||
<h4 id="org246c88d"><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>);
|
||||
@ -1617,8 +1617,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccca85f" class="outline-4">
|
||||
<h4 id="orgccca85f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org1375966" class="outline-4">
|
||||
<h4 id="org1375966"><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>);
|
||||
@ -1658,8 +1658,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2679104" class="outline-4">
|
||||
<h4 id="org2679104"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgdd8e3f6" class="outline-4">
|
||||
<h4 id="orgdd8e3f6"><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>);
|
||||
@ -1767,8 +1767,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dbac0e" class="outline-4">
|
||||
<h4 id="org7dbac0e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org9fa2b85" class="outline-4">
|
||||
<h4 id="org9fa2b85"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:32</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>
|
||||
<!-- 2022-07-11 Mon 09:06 -->
|
||||
<!-- 2022-07-27 Wed 17:31 -->
|
||||
<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="#orgf0c7090">1. Verificarlo probes</a>
|
||||
<li><a href="#org06f2eaf">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgde10598">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc8dbf24">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org63700cb">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdbc7920">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org033c648">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0a069ca">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org87a2938">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org038e2b4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgac03deb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org69d2ff5">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="#orgefd0ce9">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgc41bba8">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0c7090" class="outline-2">
|
||||
<h2 id="orgf0c7090"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org06f2eaf" class="outline-2">
|
||||
<h2 id="org06f2eaf"><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-orgde10598" class="outline-3">
|
||||
<h3 id="orgde10598"><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-org0a069ca" class="outline-3">
|
||||
<h3 id="org0a069ca"><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-orgc8dbf24" class="outline-3">
|
||||
<h3 id="orgc8dbf24"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org87a2938" class="outline-3">
|
||||
<h3 id="org87a2938"><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-org63700cb" class="outline-3">
|
||||
<h3 id="org63700cb"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org038e2b4" class="outline-3">
|
||||
<h3 id="org038e2b4"><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-orgdbc7920" class="outline-3">
|
||||
<h3 id="orgdbc7920"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgac03deb" class="outline-3">
|
||||
<h3 id="orgac03deb"><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-org033c648" class="outline-3">
|
||||
<h3 id="org033c648"><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-org69d2ff5" class="outline-3">
|
||||
<h3 id="org69d2ff5"><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-orgefd0ce9" class="outline-2">
|
||||
<h2 id="orgefd0ce9"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgc41bba8" class="outline-2">
|
||||
<h2 id="orgc41bba8"><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: 2022-07-11 Mon 09:06</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 17:31</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