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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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<!-- 2022-07-08 Fri 07:45 -->
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<!-- 2022-07-11 Mon 07:46 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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||||
@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-07-08 Fri 07:45</p>
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||||
<p class="date">Created: 2022-07-11 Mon 07:46</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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<!-- 2022-07-08 Fri 07:45 -->
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||||
<!-- 2022-07-11 Mon 07:46 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb4f9106">1. Installing QMCkl</a>
|
||||
<li><a href="#orge10c4b9">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org1a33d43">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orge38b759">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5aebc05">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgdee71f5">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6213305">2. Using QMCkl</a></li>
|
||||
<li><a href="#orge5a43c1">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgb40884f">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgd76093c">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org3653037">3.1. Literate programming</a></li>
|
||||
<li><a href="#org7d23982">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1b08800">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org37c46fa">3.4. Coding rules</a></li>
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||||
<li><a href="#orgf362c15">3.5. Design of the library</a></li>
|
||||
<li><a href="#org031531f">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org75ca7f3">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgf7762b7">3.8. Global state</a></li>
|
||||
<li><a href="#org87d0ef8">3.9. Headers</a></li>
|
||||
<li><a href="#orgeac9025">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orge1e7dc1">3.11. High-level functions</a></li>
|
||||
<li><a href="#org82c92f0">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgb2ad4b0">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgec7df6e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org8f60b17">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgeac549e">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org22682de">3.4. Coding rules</a></li>
|
||||
<li><a href="#org908821b">3.5. Design of the library</a></li>
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||||
<li><a href="#org2b6f7c9">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org82b19d7">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org89a575d">3.8. Global state</a></li>
|
||||
<li><a href="#orgebdb2c6">3.9. Headers</a></li>
|
||||
<li><a href="#org2570316">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0d425de">3.11. High-level functions</a></li>
|
||||
<li><a href="#org6252646">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgeee2dd0">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-orgb4f9106" class="outline-2">
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||||
<h2 id="orgb4f9106"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orge10c4b9" class="outline-2">
|
||||
<h2 id="orge10c4b9"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a33d43" class="outline-3">
|
||||
<h3 id="org1a33d43"><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-org5aebc05" class="outline-3">
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||||
<h3 id="org5aebc05"><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-orge38b759" class="outline-3">
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||||
<h3 id="orge38b759"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgdee71f5" class="outline-3">
|
||||
<h3 id="orgdee71f5"><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-org6213305" class="outline-2">
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<h2 id="org6213305"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgb40884f" class="outline-2">
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||||
<h2 id="orgb40884f"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
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||||
<div id="outline-container-orge5a43c1" class="outline-2">
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||||
<h2 id="orge5a43c1"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgd76093c" class="outline-2">
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||||
<h2 id="orgd76093c"><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-org3653037" class="outline-3">
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||||
<h3 id="org3653037"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgec7df6e" class="outline-3">
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||||
<h3 id="orgec7df6e"><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-org7d23982" class="outline-3">
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<h3 id="org7d23982"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org8f60b17" class="outline-3">
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||||
<h3 id="org8f60b17"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div class="outline-text-3" id="text-3-2">
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||||
<p>
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||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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||||
@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1b08800" class="outline-3">
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||||
<h3 id="org1b08800"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgeac549e" class="outline-3">
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||||
<h3 id="orgeac549e"><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-org37c46fa" class="outline-3">
|
||||
<h3 id="org37c46fa"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org22682de" class="outline-3">
|
||||
<h3 id="org22682de"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgf362c15" class="outline-3">
|
||||
<h3 id="orgf362c15"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org908821b" class="outline-3">
|
||||
<h3 id="org908821b"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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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-org031531f" class="outline-3">
|
||||
<h3 id="org031531f"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org2b6f7c9" class="outline-3">
|
||||
<h3 id="org2b6f7c9"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org75ca7f3" class="outline-3">
|
||||
<h3 id="org75ca7f3"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org82b19d7" class="outline-3">
|
||||
<h3 id="org82b19d7"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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||||
</div>
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</div>
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<div id="outline-container-orgf7762b7" class="outline-3">
|
||||
<h3 id="orgf7762b7"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org89a575d" class="outline-3">
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||||
<h3 id="org89a575d"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgbc95000">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf87752d">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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||||
</p>
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||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org87d0ef8" class="outline-3">
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||||
<h3 id="org87d0ef8"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgebdb2c6" class="outline-3">
|
||||
<h3 id="orgebdb2c6"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeac9025" class="outline-3">
|
||||
<h3 id="orgeac9025"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org2570316" class="outline-3">
|
||||
<h3 id="org2570316"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgbc95000"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgf87752d"><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-orge1e7dc1" class="outline-3">
|
||||
<h3 id="orge1e7dc1"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0d425de" class="outline-3">
|
||||
<h3 id="org0d425de"><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-org82c92f0" class="outline-3">
|
||||
<h3 id="org82c92f0"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org6252646" class="outline-3">
|
||||
<h3 id="org6252646"><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="#orgbc95000"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgf87752d"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2ad4b0" class="outline-3">
|
||||
<h3 id="orgb2ad4b0"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgeee2dd0" class="outline-3">
|
||||
<h3 id="orgeee2dd0"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:47 -->
|
||||
<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="#orgdb8900e">1. Introduction</a></li>
|
||||
<li><a href="#org739d717">2. Context</a>
|
||||
<li><a href="#org0107b21">1. Introduction</a></li>
|
||||
<li><a href="#orgf6120f1">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org434dce2">2.1. Constant data</a>
|
||||
<li><a href="#org3178799">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgadc3d34">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgaca9c1d">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8bdd310">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org594fa36">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org6ba0493">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf43a86f">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53f81e0">2.1.2. Access functions</a>
|
||||
<li><a href="#orge272457">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org090355b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgfb5332e">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org027bfde">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6fffaab">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a460ad">2.2. Computed data</a>
|
||||
<li><a href="#org4cc1ac4">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orge3b242e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org87d798f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org734f135">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org371e95a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org56e60f9">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgdb36b22">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27fd989">3. Radial part</a>
|
||||
<li><a href="#org77a555a">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org6cbbe45">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org297b329">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd6dbe1f">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orga4fba95">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org502a38c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge3c3387">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34e5bcd">4. Polynomial part</a>
|
||||
<li><a href="#orgb1433de">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org51a6773">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgdde04c8">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org67e9cf4">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org18617f7">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76cd8cb">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org20bdaab">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf1073d">5.1. Values only</a>
|
||||
<li><a href="#org04a5b94">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org79fa6a7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org47fa3a3">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3be5ab6">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgfd8f642">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd40f427">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9aa1361">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0ece48">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgb6857be">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7c208c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgebaa18d">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga67a3d0">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf81220a">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge0d6027">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org80e3ba9">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-orgdb8900e" class="outline-2">
|
||||
<h2 id="orgdb8900e"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org0107b21" class="outline-2">
|
||||
<h2 id="org0107b21"><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-org739d717" class="outline-2">
|
||||
<h2 id="org739d717"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf6120f1" class="outline-2">
|
||||
<h2 id="orgf6120f1"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org434dce2" class="outline-3">
|
||||
<h3 id="org434dce2"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3178799" class="outline-3">
|
||||
<h3 id="org3178799"><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="org1309db3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9760a5" 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="org1fd4bd4"><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="orgebdcab9"><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="org273414f"><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="org74cd56e"><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-orgadc3d34" class="outline-4">
|
||||
<h4 id="orgadc3d34"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgaca9c1d" class="outline-4">
|
||||
<h4 id="orgaca9c1d"><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="#org739d717">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf6120f1">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bdd310" class="outline-5">
|
||||
<h5 id="org8bdd310"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org6ba0493" class="outline-5">
|
||||
<h5 id="org6ba0493"><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-org594fa36" class="outline-5">
|
||||
<h5 id="org594fa36"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf43a86f" class="outline-5">
|
||||
<h5 id="orgf43a86f"><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-org53f81e0" class="outline-4">
|
||||
<h4 id="org53f81e0"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orge272457" class="outline-4">
|
||||
<h4 id="orge272457"><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="#org739d717">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf6120f1">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org090355b" class="outline-5">
|
||||
<h5 id="org090355b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org027bfde" class="outline-5">
|
||||
<h5 id="org027bfde"><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-orgfb5332e" class="outline-5">
|
||||
<h5 id="orgfb5332e"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6fffaab" class="outline-5">
|
||||
<h5 id="org6fffaab"><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-org1a460ad" class="outline-3">
|
||||
<h3 id="org1a460ad"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org4cc1ac4" class="outline-3">
|
||||
<h3 id="org4cc1ac4"><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-orge3b242e" class="outline-4">
|
||||
<h4 id="orge3b242e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org371e95a" class="outline-4">
|
||||
<h4 id="org371e95a"><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-org87d798f" class="outline-4">
|
||||
<h4 id="org87d798f"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org56e60f9" class="outline-4">
|
||||
<h4 id="org56e60f9"><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-org734f135" class="outline-4">
|
||||
<h4 id="org734f135"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgdb36b22" class="outline-4">
|
||||
<h4 id="orgdb36b22"><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="#org297b329">3.2</a>.
|
||||
See section <a href="#org502a38c">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org297b329">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgd6dbe1f">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orge3c3387">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgd6dbe1f">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="#org76cd8cb">5</a>.
|
||||
See section <a href="#org20bdaab">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="#org76cd8cb">5</a>.
|
||||
the current coordinates. See section <a href="#org20bdaab">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27fd989" class="outline-2">
|
||||
<h2 id="org27fd989"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org77a555a" class="outline-2">
|
||||
<h2 id="org77a555a"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6cbbe45" class="outline-3">
|
||||
<h3 id="org6cbbe45"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orga4fba95" class="outline-3">
|
||||
<h3 id="orga4fba95"><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-org297b329" class="outline-3">
|
||||
<h3 id="org297b329"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org502a38c" class="outline-3">
|
||||
<h3 id="org502a38c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org90f6e9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0795d8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6dbe1f" class="outline-3">
|
||||
<h3 id="orgd6dbe1f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orge3c3387" class="outline-3">
|
||||
<h3 id="orge3c3387"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org183deac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc785abf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34e5bcd" class="outline-2">
|
||||
<h2 id="org34e5bcd"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgb1433de" class="outline-2">
|
||||
<h2 id="orgb1433de"><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-org51a6773" class="outline-3">
|
||||
<h3 id="org51a6773"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org67e9cf4" class="outline-3">
|
||||
<h3 id="org67e9cf4"><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="orge9da74d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52ee16e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdde04c8" class="outline-3">
|
||||
<h3 id="orgdde04c8"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org18617f7" class="outline-3">
|
||||
<h3 id="org18617f7"><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="org287edc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b72269" 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-org76cd8cb" class="outline-2">
|
||||
<h2 id="org76cd8cb"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org20bdaab" class="outline-2">
|
||||
<h2 id="org20bdaab"><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-orgdf1073d" class="outline-3">
|
||||
<h3 id="orgdf1073d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org04a5b94" class="outline-3">
|
||||
<h3 id="org04a5b94"><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-org79fa6a7" class="outline-4">
|
||||
<h4 id="org79fa6a7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgfd8f642" class="outline-4">
|
||||
<h4 id="orgfd8f642"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orge86353e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75586e8" 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-org47fa3a3" class="outline-4">
|
||||
<h4 id="org47fa3a3"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd40f427" class="outline-4">
|
||||
<h4 id="orgd40f427"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org6e1744e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaec1b78" 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-org3be5ab6" class="outline-4">
|
||||
<h4 id="org3be5ab6"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9aa1361" class="outline-4">
|
||||
<h4 id="org9aa1361"><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-orgc0ece48" class="outline-3">
|
||||
<h3 id="orgc0ece48"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgb6857be" class="outline-3">
|
||||
<h3 id="orgb6857be"><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-orgf7c208c" class="outline-4">
|
||||
<h4 id="orgf7c208c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf81220a" class="outline-4">
|
||||
<h4 id="orgf81220a"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org87087c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd7ef680" 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-orgebaa18d" class="outline-4">
|
||||
<h4 id="orgebaa18d"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orge0d6027" class="outline-4">
|
||||
<h4 id="orge0d6027"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org8614f80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3253854" 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-orga67a3d0" class="outline-4">
|
||||
<h4 id="orga67a3d0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org80e3ba9" class="outline-4">
|
||||
<h4 id="org80e3ba9"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:47</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org092e94a">-</a></li>
|
||||
<li><a href="#org4e69b6d">1. Data types</a>
|
||||
<li><a href="#orga87ae5d">-</a></li>
|
||||
<li><a href="#org5023752">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org7740a0e">1.1. Vector</a></li>
|
||||
<li><a href="#org8e4b45a">1.2. Matrix</a></li>
|
||||
<li><a href="#org88cb6e7">1.3. Tensor</a></li>
|
||||
<li><a href="#orga141a63">1.4. Reshaping</a>
|
||||
<li><a href="#org597fb16">1.1. Vector</a></li>
|
||||
<li><a href="#orgda3ad10">1.2. Matrix</a></li>
|
||||
<li><a href="#orgb5cc62e">1.3. Tensor</a></li>
|
||||
<li><a href="#orga631af9">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6cc9b1">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org81a190f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org82ef13e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org354bedd">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org11d0e7f">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org51aae62">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org540dc91">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge13dd91">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgfff3519">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org1865b0d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org50f0e34">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org89a50c6">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbf1b6a">1.5. Access macros</a></li>
|
||||
<li><a href="#org2f4a8bc">1.6. Set all elements</a>
|
||||
<li><a href="#org0acc5f6">1.5. Access macros</a></li>
|
||||
<li><a href="#org73e2f83">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org51710a9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org06239db">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org276a1a6">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org89695b6">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6b1cec6">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7928585">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90ed09f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orga713bc5">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2f5ab4">2. Matrix operations</a>
|
||||
<li><a href="#org8110510">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org62dcf27">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9688b37">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org53db09b">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb92963a">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org89aa04b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org768ed13">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3932c3c">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgaeaba13">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org092e94a" class="outline-2">
|
||||
<h2 id="org092e94a">-</h2>
|
||||
<div class="outline-text-2" id="text-org092e94a">
|
||||
<div id="outline-container-orga87ae5d" class="outline-2">
|
||||
<h2 id="orga87ae5d">-</h2>
|
||||
<div class="outline-text-2" id="text-orga87ae5d">
|
||||
<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-org4e69b6d" class="outline-2">
|
||||
<h2 id="org4e69b6d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5023752" class="outline-2">
|
||||
<h2 id="org5023752"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7740a0e" class="outline-3">
|
||||
<h3 id="org7740a0e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org597fb16" class="outline-3">
|
||||
<h3 id="org597fb16"><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-org8e4b45a" class="outline-3">
|
||||
<h3 id="org8e4b45a"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgda3ad10" class="outline-3">
|
||||
<h3 id="orgda3ad10"><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-org88cb6e7" class="outline-3">
|
||||
<h3 id="org88cb6e7"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgb5cc62e" class="outline-3">
|
||||
<h3 id="orgb5cc62e"><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-orga141a63" class="outline-3">
|
||||
<h3 id="orga141a63"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orga631af9" class="outline-3">
|
||||
<h3 id="orga631af9"><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-orgd6cc9b1" class="outline-4">
|
||||
<h4 id="orgd6cc9b1"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org540dc91" class="outline-4">
|
||||
<h4 id="org540dc91"><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-org81a190f" class="outline-4">
|
||||
<h4 id="org81a190f"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orge13dd91" class="outline-4">
|
||||
<h4 id="orge13dd91"><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-org82ef13e" class="outline-4">
|
||||
<h4 id="org82ef13e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgfff3519" class="outline-4">
|
||||
<h4 id="orgfff3519"><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-org354bedd" class="outline-4">
|
||||
<h4 id="org354bedd"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org1865b0d" class="outline-4">
|
||||
<h4 id="org1865b0d"><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-org11d0e7f" class="outline-4">
|
||||
<h4 id="org11d0e7f"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org50f0e34" class="outline-4">
|
||||
<h4 id="org50f0e34"><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-org51aae62" class="outline-4">
|
||||
<h4 id="org51aae62"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org89a50c6" class="outline-4">
|
||||
<h4 id="org89a50c6"><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-orgbbf1b6a" class="outline-3">
|
||||
<h3 id="orgbbf1b6a"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org0acc5f6" class="outline-3">
|
||||
<h3 id="org0acc5f6"><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-org2f4a8bc" class="outline-3">
|
||||
<h3 id="org2f4a8bc"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org73e2f83" class="outline-3">
|
||||
<h3 id="org73e2f83"><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-org51710a9" class="outline-4">
|
||||
<h4 id="org51710a9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org89695b6" class="outline-4">
|
||||
<h4 id="org89695b6"><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-org06239db" class="outline-4">
|
||||
<h4 id="org06239db"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org6b1cec6" class="outline-4">
|
||||
<h4 id="org6b1cec6"><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-org276a1a6" class="outline-4">
|
||||
<h4 id="org276a1a6"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org7928585" class="outline-4">
|
||||
<h4 id="org7928585"><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-org90ed09f" class="outline-3">
|
||||
<h3 id="org90ed09f"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orga713bc5" class="outline-3">
|
||||
<h3 id="orga713bc5"><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-orgb2f5ab4" class="outline-2">
|
||||
<h2 id="orgb2f5ab4"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org8110510" class="outline-2">
|
||||
<h2 id="org8110510"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org62dcf27" class="outline-3">
|
||||
<h3 id="org62dcf27"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org89aa04b" class="outline-3">
|
||||
<h3 id="org89aa04b"><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="org71963ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ec5873" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9688b37" class="outline-3">
|
||||
<h3 id="org9688b37"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org768ed13" class="outline-3">
|
||||
<h3 id="org768ed13"><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="org024c599" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org357d4a1" 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-org53db09b" class="outline-3">
|
||||
<h3 id="org53db09b"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org3932c3c" class="outline-3">
|
||||
<h3 id="org3932c3c"><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="orgd479882" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81f0f87" 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-orgb92963a" class="outline-3">
|
||||
<h3 id="orgb92963a"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgaeaba13" class="outline-3">
|
||||
<h3 id="orgaeaba13"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org621ad4f">1. Context handling</a>
|
||||
<li><a href="#org41e9a9c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org974e6a9">1.1. Data structure</a></li>
|
||||
<li><a href="#org50fa0cd">1.2. Creation</a></li>
|
||||
<li><a href="#orgf5c92c9">1.3. Locking</a></li>
|
||||
<li><a href="#org0eb8556">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5aff073">1.5. Destroy</a></li>
|
||||
<li><a href="#org3fa80af">1.1. Data structure</a></li>
|
||||
<li><a href="#org2014eb3">1.2. Creation</a></li>
|
||||
<li><a href="#orgf89ee85">1.3. Locking</a></li>
|
||||
<li><a href="#org09fe9f9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2f3c1a9">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org621ad4f" class="outline-2">
|
||||
<h2 id="org621ad4f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org41e9a9c" class="outline-2">
|
||||
<h2 id="org41e9a9c"><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="orgf90670b"><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="org7a3f343"><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-org974e6a9" class="outline-3">
|
||||
<h3 id="org974e6a9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3fa80af" class="outline-3">
|
||||
<h3 id="org3fa80af"><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="#org50fa0cd"><code>qmckl_context_create</code></a> <a href="#org5aff073"><code>qmckl_context_destroy</code></a> and <a href="#org0eb8556"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org2014eb3"><code>qmckl_context_create</code></a> <a href="#org2f3c1a9"><code>qmckl_context_destroy</code></a> and <a href="#org09fe9f9"><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-org50fa0cd" class="outline-3">
|
||||
<h3 id="org50fa0cd"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2014eb3" class="outline-3">
|
||||
<h3 id="org2014eb3"><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-orgf5c92c9" class="outline-3">
|
||||
<h3 id="orgf5c92c9"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf89ee85" class="outline-3">
|
||||
<h3 id="orgf89ee85"><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-org0eb8556" class="outline-3">
|
||||
<h3 id="org0eb8556"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org09fe9f9" class="outline-3">
|
||||
<h3 id="org09fe9f9"><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-org5aff073" class="outline-3">
|
||||
<h3 id="org5aff073"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org2f3c1a9" class="outline-3">
|
||||
<h3 id="org2f3c1a9"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org6ac59cd">1. Context</a>
|
||||
<li><a href="#orga47a3f4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgde9de18">1.1. Data structure</a></li>
|
||||
<li><a href="#org4c77650">1.2. Access functions</a></li>
|
||||
<li><a href="#org0b76f70">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9892f32">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org4bcf8da">1.5. Test</a></li>
|
||||
<li><a href="#org4c9e7f5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf356865">1.2. Access functions</a></li>
|
||||
<li><a href="#org6efc3aa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8414355">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd90cd61">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf45883a">2. Computation</a>
|
||||
<li><a href="#org63ef3f1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org52e34be">2.1. Determinant matrix</a>
|
||||
<li><a href="#org57b203b">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org32a1b65">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc9a9f35">2.1.2. Provide</a></li>
|
||||
<li><a href="#org424a923">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org3c73255">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org9847c0d">2.1.5. Test</a></li>
|
||||
<li><a href="#org5f8c1dc">2.1.1. Get</a></li>
|
||||
<li><a href="#org670d0d3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org19031cb">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org150a8f2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8095cd9">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcffcb7f">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org56cd3fd">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org5a790d8">2.2.1. Get</a></li>
|
||||
<li><a href="#org40e54da">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4dd9206">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org31324eb">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgbc5a2a8">2.2.1. Get</a></li>
|
||||
<li><a href="#org758bf8b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5bd0960">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7fc163a">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-org6ac59cd" class="outline-2">
|
||||
<h2 id="org6ac59cd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga47a3f4" class="outline-2">
|
||||
<h2 id="orga47a3f4"><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-orgde9de18" class="outline-3">
|
||||
<h3 id="orgde9de18"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4c9e7f5" class="outline-3">
|
||||
<h3 id="org4c9e7f5"><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-org4c77650" class="outline-3">
|
||||
<h3 id="org4c77650"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf356865" class="outline-3">
|
||||
<h3 id="orgf356865"><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-org0b76f70" class="outline-3">
|
||||
<h3 id="org0b76f70"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6efc3aa" class="outline-3">
|
||||
<h3 id="org6efc3aa"><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-org9892f32" class="outline-3">
|
||||
<h3 id="org9892f32"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org8414355" class="outline-3">
|
||||
<h3 id="org8414355"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org4bcf8da" class="outline-3">
|
||||
<h3 id="org4bcf8da"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd90cd61" class="outline-3">
|
||||
<h3 id="orgd90cd61"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf45883a" class="outline-2">
|
||||
<h2 id="orgf45883a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org63ef3f1" class="outline-2">
|
||||
<h2 id="org63ef3f1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org52e34be" class="outline-3">
|
||||
<h3 id="org52e34be"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org57b203b" class="outline-3">
|
||||
<h3 id="org57b203b"><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-org32a1b65" class="outline-4">
|
||||
<h4 id="org32a1b65"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5f8c1dc" class="outline-4">
|
||||
<h4 id="org5f8c1dc"><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-orgc9a9f35" class="outline-4">
|
||||
<h4 id="orgc9a9f35"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org670d0d3" class="outline-4">
|
||||
<h4 id="org670d0d3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org424a923" class="outline-4">
|
||||
<h4 id="org424a923"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org19031cb" class="outline-4">
|
||||
<h4 id="org19031cb"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org70ac35e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf6c3c6f" 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-org3c73255" class="outline-4">
|
||||
<h4 id="org3c73255"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org150a8f2" class="outline-4">
|
||||
<h4 id="org150a8f2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgdd3e13b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22ac40f" 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-org9847c0d" class="outline-4">
|
||||
<h4 id="org9847c0d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8095cd9" class="outline-4">
|
||||
<h4 id="org8095cd9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcffcb7f" class="outline-3">
|
||||
<h3 id="orgcffcb7f"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org56cd3fd" class="outline-3">
|
||||
<h3 id="org56cd3fd"><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-org5a790d8" class="outline-4">
|
||||
<h4 id="org5a790d8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc5a2a8" class="outline-4">
|
||||
<h4 id="orgbc5a2a8"><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-org40e54da" class="outline-4">
|
||||
<h4 id="org40e54da"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org758bf8b" class="outline-4">
|
||||
<h4 id="org758bf8b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dd9206" class="outline-4">
|
||||
<h4 id="org4dd9206"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5bd0960" class="outline-4">
|
||||
<h4 id="org5bd0960"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org117801c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org890e1f6" 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-org31324eb" class="outline-4">
|
||||
<h4 id="org31324eb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7fc163a" class="outline-4">
|
||||
<h4 id="org7fc163a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgab30053" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb06f08c" 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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org07b5d42">1. Squared distance</a>
|
||||
<li><a href="#org7210a38">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgad48ca5">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd0116db">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org846aad6">1.1.1. Performance</a></li>
|
||||
<li><a href="#org7234978">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ed084b">2. Distance</a>
|
||||
<li><a href="#org15d9498">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0b808a">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgd034d92">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org73f6186">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org592db14">2.1.2. C header</a></li>
|
||||
<li><a href="#orgddeb279">2.1.3. Source</a></li>
|
||||
<li><a href="#org6912263">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc6b155e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1917afd">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb6b4a29">2.1.3. Source</a></li>
|
||||
<li><a href="#org491a5b5">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org374b9cc">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb35417f">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org084d2c0">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgea199ca">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8347750">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org15b19ec">3.1.2. C header</a></li>
|
||||
<li><a href="#orgaf0110d">3.1.3. Source</a></li>
|
||||
<li><a href="#org089add4">3.1.4. Performance</a></li>
|
||||
<li><a href="#org8d3d91c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org41aac45">3.1.2. C header</a></li>
|
||||
<li><a href="#org845f7c3">3.1.3. Source</a></li>
|
||||
<li><a href="#orgda41f84">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org430db48">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org4ec0544">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org08ec02f">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgd557f8d">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07b5d42" class="outline-2">
|
||||
<h2 id="org07b5d42"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org7210a38" class="outline-2">
|
||||
<h2 id="org7210a38"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgad48ca5" class="outline-3">
|
||||
<h3 id="orgad48ca5"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd0116db" class="outline-3">
|
||||
<h3 id="orgd0116db"><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="org4860fe6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44cca35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org846aad6" class="outline-4">
|
||||
<h4 id="org846aad6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org7234978" class="outline-4">
|
||||
<h4 id="org7234978"><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-org4ed084b" class="outline-2">
|
||||
<h2 id="org4ed084b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org15d9498" class="outline-2">
|
||||
<h2 id="org15d9498"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc0b808a" class="outline-3">
|
||||
<h3 id="orgc0b808a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgd034d92" class="outline-3">
|
||||
<h3 id="orgd034d92"><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="orgc76cde0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ffa4c0" 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-org73f6186" class="outline-4">
|
||||
<h4 id="org73f6186"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc6b155e" class="outline-4">
|
||||
<h4 id="orgc6b155e"><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-org592db14" class="outline-4">
|
||||
<h4 id="org592db14"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1917afd" class="outline-4">
|
||||
<h4 id="org1917afd"><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-orgddeb279" class="outline-4">
|
||||
<h4 id="orgddeb279"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb6b4a29" class="outline-4">
|
||||
<h4 id="orgb6b4a29"><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-org6912263" class="outline-4">
|
||||
<h4 id="org6912263"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org491a5b5" class="outline-4">
|
||||
<h4 id="org491a5b5"><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-org374b9cc" class="outline-2">
|
||||
<h2 id="org374b9cc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb35417f" class="outline-2">
|
||||
<h2 id="orgb35417f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org084d2c0" class="outline-3">
|
||||
<h3 id="org084d2c0"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgea199ca" class="outline-3">
|
||||
<h3 id="orgea199ca"><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="org1709225" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7622e4" 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-org8347750" class="outline-4">
|
||||
<h4 id="org8347750"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8d3d91c" class="outline-4">
|
||||
<h4 id="org8d3d91c"><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-org15b19ec" class="outline-4">
|
||||
<h4 id="org15b19ec"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org41aac45" class="outline-4">
|
||||
<h4 id="org41aac45"><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-orgaf0110d" class="outline-4">
|
||||
<h4 id="orgaf0110d"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org845f7c3" class="outline-4">
|
||||
<h4 id="org845f7c3"><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-org089add4" class="outline-4">
|
||||
<h4 id="org089add4"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgda41f84" class="outline-4">
|
||||
<h4 id="orgda41f84"><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-org430db48" class="outline-2">
|
||||
<h2 id="org430db48"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org4ec0544" class="outline-2">
|
||||
<h2 id="org4ec0544"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org08ec02f" class="outline-3">
|
||||
<h3 id="org08ec02f"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgd557f8d" class="outline-3">
|
||||
<h3 id="orgd557f8d"><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="org665e3d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf0a4a1" 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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orgf898f1e">1. Context</a>
|
||||
<li><a href="#orgd0852ea">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4e1aef1">1.1. Data structure</a></li>
|
||||
<li><a href="#orga92c74b">1.2. Access functions</a>
|
||||
<li><a href="#orgee5998c">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a6cb28">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9fae641">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org14aa07c">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org0f96ba5">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgeb26a74">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org53721b9">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbd5ffc7">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgfd320ef">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org07da481">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf87f92">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb2c3285">1.4. Test</a></li>
|
||||
<li><a href="#org2b541e5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf55b992">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c5ec5e">2. Computation</a>
|
||||
<li><a href="#org04f55db">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6acaea5">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org333ad6b">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge434332">2.1.1. Get</a></li>
|
||||
<li><a href="#orga2d6464">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7fb72d9">2.1.3. Test</a></li>
|
||||
<li><a href="#orgeda0169">2.1.1. Get</a></li>
|
||||
<li><a href="#org88eaedd">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcb27e8c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85a031d">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org48176a2">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org510213b">2.2.1. Get</a></li>
|
||||
<li><a href="#org526a66a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc654e2d">2.2.3. Test</a></li>
|
||||
<li><a href="#orga0e19f4">2.2.1. Get</a></li>
|
||||
<li><a href="#org3128f37">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc0ae9de">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedfc643">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgcb742a2">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd840c85">2.3.1. Get</a></li>
|
||||
<li><a href="#org6b42669">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6d7ee2e">2.3.3. Test</a></li>
|
||||
<li><a href="#orgba3edaa">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc48ac5f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1ea9073">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad7d198">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org5f4f18b">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0cc0c6f">2.4.1. Get</a></li>
|
||||
<li><a href="#org8a83b4d">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgacc415a">2.4.3. Test</a></li>
|
||||
<li><a href="#orgd5a6267">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd5c3f24">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd26f333">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a600f4">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org4905ddd">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgef2e897">2.5.1. Get</a></li>
|
||||
<li><a href="#org4bcea1b">2.5.2. Compute</a></li>
|
||||
<li><a href="#org139b23f">2.5.3. Test</a></li>
|
||||
<li><a href="#org2481ee2">2.5.1. Get</a></li>
|
||||
<li><a href="#orge23d828">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc71017b">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d5cdcd">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org44e9f98">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb2f7e7">2.6.1. Get</a></li>
|
||||
<li><a href="#orgb0c362e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org02f7683">2.6.3. Test</a></li>
|
||||
<li><a href="#org4e61d1a">2.6.1. Get</a></li>
|
||||
<li><a href="#orgc906da3">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgcb5cba1">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org247d5b6">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org6374841">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf12b49">2.7.1. Get</a></li>
|
||||
<li><a href="#orgdc8d374">2.7.2. Compute</a></li>
|
||||
<li><a href="#org7ffacc2">2.7.3. Test</a></li>
|
||||
<li><a href="#org92de976">2.7.1. Get</a></li>
|
||||
<li><a href="#orgbb9aa59">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgcfc393d">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org013c80b">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org2045a70">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org525f614">2.8.1. Get</a></li>
|
||||
<li><a href="#orgbc2b401">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgd0f6071">2.8.3. Test</a></li>
|
||||
<li><a href="#org46065b4">2.8.1. Get</a></li>
|
||||
<li><a href="#orgc73958d">2.8.2. Compute</a></li>
|
||||
<li><a href="#org29c283c">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org422d505">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org0108d2d">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf898f1e" class="outline-2">
|
||||
<h2 id="orgf898f1e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd0852ea" class="outline-2">
|
||||
<h2 id="orgd0852ea"><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-org4e1aef1" class="outline-3">
|
||||
<h3 id="org4e1aef1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgee5998c" class="outline-3">
|
||||
<h3 id="orgee5998c"><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-orga92c74b" class="outline-3">
|
||||
<h3 id="orga92c74b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6a6cb28" class="outline-3">
|
||||
<h3 id="org6a6cb28"><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-org9fae641" class="outline-4">
|
||||
<h4 id="org9fae641"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org53721b9" class="outline-4">
|
||||
<h4 id="org53721b9"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14aa07c" class="outline-4">
|
||||
<h4 id="org14aa07c"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgbd5ffc7" class="outline-4">
|
||||
<h4 id="orgbd5ffc7"><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-org0f96ba5" class="outline-4">
|
||||
<h4 id="org0f96ba5"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgfd320ef" class="outline-4">
|
||||
<h4 id="orgfd320ef"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb26a74" class="outline-4">
|
||||
<h4 id="orgeb26a74"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org07da481" class="outline-4">
|
||||
<h4 id="org07da481"><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-orgdf87f92" class="outline-3">
|
||||
<h3 id="orgdf87f92"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2b541e5" class="outline-3">
|
||||
<h3 id="org2b541e5"><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-orgb2c3285" class="outline-3">
|
||||
<h3 id="orgb2c3285"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf55b992" class="outline-3">
|
||||
<h3 id="orgf55b992"><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-org7c5ec5e" class="outline-2">
|
||||
<h2 id="org7c5ec5e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org04f55db" class="outline-2">
|
||||
<h2 id="org04f55db"><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-org6acaea5" class="outline-3">
|
||||
<h3 id="org6acaea5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org333ad6b" class="outline-3">
|
||||
<h3 id="org333ad6b"><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-orge434332" class="outline-4">
|
||||
<h4 id="orge434332"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgeda0169" class="outline-4">
|
||||
<h4 id="orgeda0169"><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-orga2d6464" class="outline-4">
|
||||
<h4 id="orga2d6464"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org88eaedd" class="outline-4">
|
||||
<h4 id="org88eaedd"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb856062" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3596872" 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-org7fb72d9" class="outline-4">
|
||||
<h4 id="org7fb72d9"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgcb27e8c" class="outline-4">
|
||||
<h4 id="orgcb27e8c"><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-org85a031d" class="outline-3">
|
||||
<h3 id="org85a031d"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org48176a2" class="outline-3">
|
||||
<h3 id="org48176a2"><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-org510213b" class="outline-4">
|
||||
<h4 id="org510213b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga0e19f4" class="outline-4">
|
||||
<h4 id="orga0e19f4"><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-org526a66a" class="outline-4">
|
||||
<h4 id="org526a66a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3128f37" class="outline-4">
|
||||
<h4 id="org3128f37"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org860deac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1931f9b" 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-orgc654e2d" class="outline-4">
|
||||
<h4 id="orgc654e2d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc0ae9de" class="outline-4">
|
||||
<h4 id="orgc0ae9de"><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-orgedfc643" class="outline-3">
|
||||
<h3 id="orgedfc643"><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-orgcb742a2" class="outline-3">
|
||||
<h3 id="orgcb742a2"><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-orgd840c85" class="outline-4">
|
||||
<h4 id="orgd840c85"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgba3edaa" class="outline-4">
|
||||
<h4 id="orgba3edaa"><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-org6b42669" class="outline-4">
|
||||
<h4 id="org6b42669"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc48ac5f" class="outline-4">
|
||||
<h4 id="orgc48ac5f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org0307f2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97ec89f" 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-org6d7ee2e" class="outline-4">
|
||||
<h4 id="org6d7ee2e"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org1ea9073" class="outline-4">
|
||||
<h4 id="org1ea9073"><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-orgad7d198" class="outline-3">
|
||||
<h3 id="orgad7d198"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org5f4f18b" class="outline-3">
|
||||
<h3 id="org5f4f18b"><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-org0cc0c6f" class="outline-4">
|
||||
<h4 id="org0cc0c6f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd5a6267" class="outline-4">
|
||||
<h4 id="orgd5a6267"><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-org8a83b4d" class="outline-4">
|
||||
<h4 id="org8a83b4d"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd5c3f24" class="outline-4">
|
||||
<h4 id="orgd5c3f24"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgbe9fef4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5036440" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacc415a" class="outline-4">
|
||||
<h4 id="orgacc415a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd26f333" class="outline-4">
|
||||
<h4 id="orgd26f333"><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-org5a600f4" class="outline-3">
|
||||
<h3 id="org5a600f4"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4905ddd" class="outline-3">
|
||||
<h3 id="org4905ddd"><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-orgef2e897" class="outline-4">
|
||||
<h4 id="orgef2e897"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2481ee2" class="outline-4">
|
||||
<h4 id="org2481ee2"><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-org4bcea1b" class="outline-4">
|
||||
<h4 id="org4bcea1b"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orge23d828" class="outline-4">
|
||||
<h4 id="orge23d828"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org6af5c44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60b7f53" 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-org139b23f" class="outline-4">
|
||||
<h4 id="org139b23f"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc71017b" class="outline-4">
|
||||
<h4 id="orgc71017b"><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-org7d5cdcd" class="outline-3">
|
||||
<h3 id="org7d5cdcd"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org44e9f98" class="outline-3">
|
||||
<h3 id="org44e9f98"><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-orgcb2f7e7" class="outline-4">
|
||||
<h4 id="orgcb2f7e7"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org4e61d1a" class="outline-4">
|
||||
<h4 id="org4e61d1a"><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-orgb0c362e" class="outline-4">
|
||||
<h4 id="orgb0c362e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc906da3" class="outline-4">
|
||||
<h4 id="orgc906da3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgd31be09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde648bf" 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-org02f7683" class="outline-4">
|
||||
<h4 id="org02f7683"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgcb5cba1" class="outline-4">
|
||||
<h4 id="orgcb5cba1"><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-org247d5b6" class="outline-3">
|
||||
<h3 id="org247d5b6"><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-org6374841" class="outline-3">
|
||||
<h3 id="org6374841"><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-orgaf12b49" class="outline-4">
|
||||
<h4 id="orgaf12b49"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org92de976" class="outline-4">
|
||||
<h4 id="org92de976"><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-orgdc8d374" class="outline-4">
|
||||
<h4 id="orgdc8d374"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbb9aa59" class="outline-4">
|
||||
<h4 id="orgbb9aa59"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org30b9209" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03d480d" 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-org7ffacc2" class="outline-4">
|
||||
<h4 id="org7ffacc2"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgcfc393d" class="outline-4">
|
||||
<h4 id="orgcfc393d"><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-org013c80b" class="outline-3">
|
||||
<h3 id="org013c80b"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org2045a70" class="outline-3">
|
||||
<h3 id="org2045a70"><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-org525f614" class="outline-4">
|
||||
<h4 id="org525f614"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org46065b4" class="outline-4">
|
||||
<h4 id="org46065b4"><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-orgbc2b401" class="outline-4">
|
||||
<h4 id="orgbc2b401"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc73958d" class="outline-4">
|
||||
<h4 id="orgc73958d"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org7dee2c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgedec3ad" 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-orgd0f6071" class="outline-4">
|
||||
<h4 id="orgd0f6071"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org29c283c" class="outline-4">
|
||||
<h4 id="org29c283c"><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-org422d505" class="outline-3">
|
||||
<h3 id="org422d505"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org0108d2d" class="outline-3">
|
||||
<h3 id="org0108d2d"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orgcfdff16">-</a></li>
|
||||
<li><a href="#orge31afca">1. Decoding errors</a></li>
|
||||
<li><a href="#org96b9840">2. Data structure in context</a></li>
|
||||
<li><a href="#org34007c2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0af6d1e">4. Get the error</a></li>
|
||||
<li><a href="#org7d939f0">5. Failing</a></li>
|
||||
<li><a href="#orga848599">-</a></li>
|
||||
<li><a href="#org2cde890">1. Decoding errors</a></li>
|
||||
<li><a href="#org18f9c32">2. Data structure in context</a></li>
|
||||
<li><a href="#org31ad156">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd575697">4. Get the error</a></li>
|
||||
<li><a href="#org5a44418">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfdff16" class="outline-2">
|
||||
<h2 id="orgcfdff16">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcfdff16">
|
||||
<div id="outline-container-orga848599" class="outline-2">
|
||||
<h2 id="orga848599">-</h2>
|
||||
<div class="outline-text-2" id="text-orga848599">
|
||||
<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="org24d783b"><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="orga26a8cc"><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="orgce239d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda9cc64" 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-orge31afca" class="outline-2">
|
||||
<h2 id="orge31afca"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2cde890" class="outline-2">
|
||||
<h2 id="org2cde890"><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-org96b9840" class="outline-2">
|
||||
<h2 id="org96b9840"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org18f9c32" class="outline-2">
|
||||
<h2 id="org18f9c32"><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-org34007c2" class="outline-2">
|
||||
<h2 id="org34007c2"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org31ad156" class="outline-2">
|
||||
<h2 id="org31ad156"><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-org0af6d1e" class="outline-2">
|
||||
<h2 id="org0af6d1e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgd575697" class="outline-2">
|
||||
<h2 id="orgd575697"><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-org7d939f0" class="outline-2">
|
||||
<h2 id="org7d939f0"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org5a44418" class="outline-2">
|
||||
<h2 id="org5a44418"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orgaba07d2">1. Python</a>
|
||||
<li><a href="#orga1e5113">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org2b72a2b">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org4306bd4">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4858ae">2. Fortran</a>
|
||||
<li><a href="#org01f1c9b">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org2f8b7c5">2.1. Checking errors</a></li>
|
||||
<li><a href="#org1715fbb">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orga6c7ecb">2.1. Checking errors</a></li>
|
||||
<li><a href="#org6344d47">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaba07d2" class="outline-2">
|
||||
<h2 id="orgaba07d2"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orga1e5113" class="outline-2">
|
||||
<h2 id="orga1e5113"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2b72a2b" class="outline-3">
|
||||
<h3 id="org2b72a2b"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org4306bd4" class="outline-3">
|
||||
<h3 id="org4306bd4"><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-orgd4858ae" class="outline-2">
|
||||
<h2 id="orgd4858ae"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org01f1c9b" class="outline-2">
|
||||
<h2 id="org01f1c9b"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2f8b7c5" class="outline-3">
|
||||
<h3 id="org2f8b7c5"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orga6c7ecb" class="outline-3">
|
||||
<h3 id="orga6c7ecb"><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="org7fae3e0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org93b444b"><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-org1715fbb" class="outline-3">
|
||||
<h3 id="org1715fbb"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org6344d47" class="outline-3">
|
||||
<h3 id="org6344d47"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org8328e90">1. Introduction</a></li>
|
||||
<li><a href="#orgb0d67f5">2. Context</a>
|
||||
<li><a href="#orgae2d3f2">1. Introduction</a></li>
|
||||
<li><a href="#org6ad25f2">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org09195c3">2.1. Data structure</a></li>
|
||||
<li><a href="#org12be211">2.2. Access functions</a></li>
|
||||
<li><a href="#org241390e">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgad3ddd9">2.4. Test</a></li>
|
||||
<li><a href="#org4ad5160">2.1. Data structure</a></li>
|
||||
<li><a href="#org04fed78">2.2. Access functions</a></li>
|
||||
<li><a href="#org79e77b2">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orge1b2b24">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6144d8b">3. Computation</a>
|
||||
<li><a href="#org5d07815">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf82bc05">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org17fdefa">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4c5409c">3.1.1. Get</a></li>
|
||||
<li><a href="#org0b05454">3.1.2. Compute</a></li>
|
||||
<li><a href="#org12a61c3">3.1.3. Test</a></li>
|
||||
<li><a href="#orgd0ed6e6">3.1.1. Get</a></li>
|
||||
<li><a href="#orgbc71646">3.1.2. Compute</a></li>
|
||||
<li><a href="#org2bf646b">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44f31ac">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgf330804">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1d9b0e">3.2.1. Get</a></li>
|
||||
<li><a href="#orgaa24215">3.2.2. Compute</a></li>
|
||||
<li><a href="#org569733d">3.2.3. Test</a></li>
|
||||
<li><a href="#orgff64a79">3.2.1. Get</a></li>
|
||||
<li><a href="#org5a0d37a">3.2.2. Compute</a></li>
|
||||
<li><a href="#org8481327">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org471dde6">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org561677e">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org495516f">3.3.1. Get</a></li>
|
||||
<li><a href="#org559d2ae">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgfeeb4d1">3.3.3. Test</a></li>
|
||||
<li><a href="#org8d580d8">3.3.1. Get</a></li>
|
||||
<li><a href="#org00df879">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgd05458e">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc25b7af">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org49273fc">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgacb6d1c">3.4.1. Get</a></li>
|
||||
<li><a href="#org65b3ae0">3.4.2. Compute</a></li>
|
||||
<li><a href="#org5696ae5">3.4.3. Test</a></li>
|
||||
<li><a href="#orgf352996">3.4.1. Get</a></li>
|
||||
<li><a href="#org6ae9291">3.4.2. Compute</a></li>
|
||||
<li><a href="#org2a8f784">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5898856">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgfb37dc2">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9002b17">3.5.1. Get</a></li>
|
||||
<li><a href="#orga559394">3.5.2. Compute</a></li>
|
||||
<li><a href="#org0ffba9e">3.5.3. Test</a></li>
|
||||
<li><a href="#org023a824">3.5.1. Get</a></li>
|
||||
<li><a href="#org7b76299">3.5.2. Compute</a></li>
|
||||
<li><a href="#orge995457">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90b0501">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org7d4c886">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org3986ed9">3.6.1. Get</a></li>
|
||||
<li><a href="#org4b3bc6d">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgf6ae8a6">3.6.3. Test</a></li>
|
||||
<li><a href="#orga9d60ff">3.6.1. Get</a></li>
|
||||
<li><a href="#orgf10170b">3.6.2. Compute</a></li>
|
||||
<li><a href="#org3d2f542">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6de3b14">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgca4ae69">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org463b0bd">3.7.1. Get</a></li>
|
||||
<li><a href="#org043dcbe">3.7.2. Compute</a></li>
|
||||
<li><a href="#orge240903">3.7.3. Test</a></li>
|
||||
<li><a href="#orgfb7dfd3">3.7.1. Get</a></li>
|
||||
<li><a href="#org7475f75">3.7.2. Compute</a></li>
|
||||
<li><a href="#org7ae0f56">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgafc36e9">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org5972bbe">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9e342e">3.8.1. Get</a></li>
|
||||
<li><a href="#org1f4a032">3.8.2. Compute</a></li>
|
||||
<li><a href="#orga7ef694">3.8.3. Test</a></li>
|
||||
<li><a href="#org36c6fa4">3.8.1. Get</a></li>
|
||||
<li><a href="#org0b41d15">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgf2cc660">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org206c5de">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org468b9c5">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb19c89">3.9.1. Get</a></li>
|
||||
<li><a href="#org3133770">3.9.2. Compute</a></li>
|
||||
<li><a href="#org5ff2c4d">3.9.3. Test</a></li>
|
||||
<li><a href="#org84cfc93">3.9.1. Get</a></li>
|
||||
<li><a href="#org8a58d09">3.9.2. Compute</a></li>
|
||||
<li><a href="#org08486f4">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7372d2">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org53ef0f0">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf375016">3.10.1. Get</a></li>
|
||||
<li><a href="#orgc7cf398">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org1f02c3a">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org870c0f0">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org0b60de9">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org39bf944">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org2e6cee3">3.10.7. Test</a></li>
|
||||
<li><a href="#org5619aa8">3.10.1. Get</a></li>
|
||||
<li><a href="#orgc3ff334">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org3ebd57e">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org69199f3">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgb577477">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org254459d">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org4520103">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e4b2d3">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org14e905a">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2c7021b">3.11.1. Get</a></li>
|
||||
<li><a href="#orgb803b69">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgdd30a46">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgb7d0ec1">3.11.4. Test</a></li>
|
||||
<li><a href="#org8c7b827">3.11.1. Get</a></li>
|
||||
<li><a href="#orgca36c93">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org32f8001">3.11.3. Compute</a></li>
|
||||
<li><a href="#org650a73a">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a7c7d8">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orge681b00">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgf85972d">3.12.1. Get</a></li>
|
||||
<li><a href="#org879072a">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org3b0e6d6">3.12.3. Compute</a></li>
|
||||
<li><a href="#org1f0c190">3.12.4. Test</a></li>
|
||||
<li><a href="#orgb48db6e">3.12.1. Get</a></li>
|
||||
<li><a href="#org4f3d4a7">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgc35e164">3.12.3. Compute</a></li>
|
||||
<li><a href="#org0a9c323">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-org8328e90" class="outline-2">
|
||||
<h2 id="org8328e90"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgae2d3f2" class="outline-2">
|
||||
<h2 id="orgae2d3f2"><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-orgb0d67f5" class="outline-2">
|
||||
<h2 id="orgb0d67f5"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org6ad25f2" class="outline-2">
|
||||
<h2 id="org6ad25f2"><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="org5cd81be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8aa001" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09195c3" class="outline-3">
|
||||
<h3 id="org09195c3"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4ad5160" class="outline-3">
|
||||
<h3 id="org4ad5160"><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>{
|
||||
@ -914,7 +914,7 @@ this mechanism.
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
ctx->jastrow.uninitialized = (1 << 5) - 1;
|
||||
ctx->jastrow.uninitialized = (1 << 6) - 1;
|
||||
|
||||
/* <span style="color: #b22222;">Default values </span>*/
|
||||
|
||||
@ -925,8 +925,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12be211" class="outline-3">
|
||||
<h3 id="org12be211"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org04fed78" class="outline-3">
|
||||
<h3 id="org04fed78"><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-org241390e" class="outline-3">
|
||||
<h3 id="org241390e"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org79e77b2" class="outline-3">
|
||||
<h3 id="org79e77b2"><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-orgad3ddd9" class="outline-3">
|
||||
<h3 id="orgad3ddd9"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orge1b2b24" class="outline-3">
|
||||
<h3 id="orge1b2b24"><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-org6144d8b" class="outline-2">
|
||||
<h2 id="org6144d8b"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org5d07815" class="outline-2">
|
||||
<h2 id="org5d07815"><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-orgf82bc05" class="outline-3">
|
||||
<h3 id="orgf82bc05"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org17fdefa" class="outline-3">
|
||||
<h3 id="org17fdefa"><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-org4c5409c" class="outline-4">
|
||||
<h4 id="org4c5409c"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd0ed6e6" class="outline-4">
|
||||
<h4 id="orgd0ed6e6"><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-org0b05454" class="outline-4">
|
||||
<h4 id="org0b05454"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbc71646" class="outline-4">
|
||||
<h4 id="orgbc71646"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org5476adf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdac7ed8" 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-org12a61c3" class="outline-4">
|
||||
<h4 id="org12a61c3"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2bf646b" class="outline-4">
|
||||
<h4 id="org2bf646b"><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-org44f31ac" class="outline-3">
|
||||
<h3 id="org44f31ac"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgf330804" class="outline-3">
|
||||
<h3 id="orgf330804"><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-orgd1d9b0e" class="outline-4">
|
||||
<h4 id="orgd1d9b0e"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgff64a79" class="outline-4">
|
||||
<h4 id="orgff64a79"><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-orgaa24215" class="outline-4">
|
||||
<h4 id="orgaa24215"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5a0d37a" class="outline-4">
|
||||
<h4 id="org5a0d37a"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgd72591c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7395f66" 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-org569733d" class="outline-4">
|
||||
<h4 id="org569733d"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8481327" class="outline-4">
|
||||
<h4 id="org8481327"><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-org471dde6" class="outline-3">
|
||||
<h3 id="org471dde6"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org561677e" class="outline-3">
|
||||
<h3 id="org561677e"><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-org495516f" class="outline-4">
|
||||
<h4 id="org495516f"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8d580d8" class="outline-4">
|
||||
<h4 id="org8d580d8"><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-org559d2ae" class="outline-4">
|
||||
<h4 id="org559d2ae"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org00df879" class="outline-4">
|
||||
<h4 id="org00df879"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org939dd3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf6873f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgfeeb4d1" class="outline-4">
|
||||
<h4 id="orgfeeb4d1"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd05458e" class="outline-4">
|
||||
<h4 id="orgd05458e"><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-orgc25b7af" class="outline-3">
|
||||
<h3 id="orgc25b7af"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org49273fc" class="outline-3">
|
||||
<h3 id="org49273fc"><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-orgacb6d1c" class="outline-4">
|
||||
<h4 id="orgacb6d1c"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgf352996" class="outline-4">
|
||||
<h4 id="orgf352996"><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-org65b3ae0" class="outline-4">
|
||||
<h4 id="org65b3ae0"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org6ae9291" class="outline-4">
|
||||
<h4 id="org6ae9291"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgd1d57b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org59770f5" 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-org5696ae5" class="outline-4">
|
||||
<h4 id="org5696ae5"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org2a8f784" class="outline-4">
|
||||
<h4 id="org2a8f784"><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-org5898856" class="outline-3">
|
||||
<h3 id="org5898856"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgfb37dc2" class="outline-3">
|
||||
<h3 id="orgfb37dc2"><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-org9002b17" class="outline-4">
|
||||
<h4 id="org9002b17"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org023a824" class="outline-4">
|
||||
<h4 id="org023a824"><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-orga559394" class="outline-4">
|
||||
<h4 id="orga559394"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org7b76299" class="outline-4">
|
||||
<h4 id="org7b76299"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org81787d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org154f68e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ffba9e" class="outline-4">
|
||||
<h4 id="org0ffba9e"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orge995457" class="outline-4">
|
||||
<h4 id="orge995457"><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-org90b0501" class="outline-3">
|
||||
<h3 id="org90b0501"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org7d4c886" class="outline-3">
|
||||
<h3 id="org7d4c886"><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-org3986ed9" class="outline-4">
|
||||
<h4 id="org3986ed9"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orga9d60ff" class="outline-4">
|
||||
<h4 id="orga9d60ff"><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-org4b3bc6d" class="outline-4">
|
||||
<h4 id="org4b3bc6d"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf10170b" class="outline-4">
|
||||
<h4 id="orgf10170b"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org94be12b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46e153c" 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-orgf6ae8a6" class="outline-4">
|
||||
<h4 id="orgf6ae8a6"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org3d2f542" class="outline-4">
|
||||
<h4 id="org3d2f542"><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-org6de3b14" class="outline-3">
|
||||
<h3 id="org6de3b14"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgca4ae69" class="outline-3">
|
||||
<h3 id="orgca4ae69"><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-org463b0bd" class="outline-4">
|
||||
<h4 id="org463b0bd"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb7dfd3" class="outline-4">
|
||||
<h4 id="orgfb7dfd3"><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-org043dcbe" class="outline-4">
|
||||
<h4 id="org043dcbe"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org7475f75" class="outline-4">
|
||||
<h4 id="org7475f75"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org2c24291" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org236ef2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge240903" class="outline-4">
|
||||
<h4 id="orge240903"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org7ae0f56" class="outline-4">
|
||||
<h4 id="org7ae0f56"><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-orgafc36e9" class="outline-3">
|
||||
<h3 id="orgafc36e9"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org5972bbe" class="outline-3">
|
||||
<h3 id="org5972bbe"><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-orgf9e342e" class="outline-4">
|
||||
<h4 id="orgf9e342e"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org36c6fa4" class="outline-4">
|
||||
<h4 id="org36c6fa4"><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-org1f4a032" class="outline-4">
|
||||
<h4 id="org1f4a032"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org0b41d15" class="outline-4">
|
||||
<h4 id="org0b41d15"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgf259d5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7c78dc" 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-orga7ef694" class="outline-4">
|
||||
<h4 id="orga7ef694"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgf2cc660" class="outline-4">
|
||||
<h4 id="orgf2cc660"><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-org206c5de" class="outline-3">
|
||||
<h3 id="org206c5de"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org468b9c5" class="outline-3">
|
||||
<h3 id="org468b9c5"><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-orgdb19c89" class="outline-4">
|
||||
<h4 id="orgdb19c89"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org84cfc93" class="outline-4">
|
||||
<h4 id="org84cfc93"><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-org3133770" class="outline-4">
|
||||
<h4 id="org3133770"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org8a58d09" class="outline-4">
|
||||
<h4 id="org8a58d09"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orgaff59d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4c5e3c" 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-org5ff2c4d" class="outline-4">
|
||||
<h4 id="org5ff2c4d"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org08486f4" class="outline-4">
|
||||
<h4 id="org08486f4"><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-orge7372d2" class="outline-3">
|
||||
<h3 id="orge7372d2"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org53ef0f0" class="outline-3">
|
||||
<h3 id="org53ef0f0"><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-orgf375016" class="outline-4">
|
||||
<h4 id="orgf375016"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org5619aa8" class="outline-4">
|
||||
<h4 id="org5619aa8"><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-orgc7cf398" class="outline-4">
|
||||
<h4 id="orgc7cf398"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgc3ff334" class="outline-4">
|
||||
<h4 id="orgc3ff334"><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="org29c49df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfce5b6e" 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-org1f02c3a" class="outline-4">
|
||||
<h4 id="org1f02c3a"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org3ebd57e" class="outline-4">
|
||||
<h4 id="org3ebd57e"><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="orgb444f14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26aaec5" 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-org870c0f0" class="outline-4">
|
||||
<h4 id="org870c0f0"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org69199f3" class="outline-4">
|
||||
<h4 id="org69199f3"><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="orgca8b731" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7cd9e17" 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-org0b60de9" class="outline-4">
|
||||
<h4 id="org0b60de9"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgb577477" class="outline-4">
|
||||
<h4 id="orgb577477"><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="org6af766d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a50e18" 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-org39bf944" class="outline-4">
|
||||
<h4 id="org39bf944"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org254459d" class="outline-4">
|
||||
<h4 id="org254459d"><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="org87239dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org086ec87" 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-org2e6cee3" class="outline-4">
|
||||
<h4 id="org2e6cee3"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org4520103" class="outline-4">
|
||||
<h4 id="org4520103"><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>));
|
||||
@ -4692,8 +4692,8 @@ 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-org8e4b2d3" class="outline-3">
|
||||
<h3 id="org8e4b2d3"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org14e905a" class="outline-3">
|
||||
<h3 id="org14e905a"><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>
|
||||
@ -4705,8 +4705,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c7021b" class="outline-4">
|
||||
<h4 id="org2c7021b"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org8c7b827" class="outline-4">
|
||||
<h4 id="org8c7b827"><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>
|
||||
@ -4718,10 +4718,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb803b69" class="outline-4">
|
||||
<h4 id="orgb803b69"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgca36c93" class="outline-4">
|
||||
<h4 id="orgca36c93"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgb572c7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdcb4cd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4902,10 +4902,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd30a46" class="outline-4">
|
||||
<h4 id="orgdd30a46"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org32f8001" class="outline-4">
|
||||
<h4 id="org32f8001"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orge287be1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga3da8df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5079,8 +5079,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7d0ec1" class="outline-4">
|
||||
<h4 id="orgb7d0ec1"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org650a73a" class="outline-4">
|
||||
<h4 id="org650a73a"><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>*/
|
||||
@ -5097,8 +5097,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a7c7d8" class="outline-3">
|
||||
<h3 id="org8a7c7d8"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orge681b00" class="outline-3">
|
||||
<h3 id="orge681b00"><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>
|
||||
@ -5110,8 +5110,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf85972d" class="outline-4">
|
||||
<h4 id="orgf85972d"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orgb48db6e" class="outline-4">
|
||||
<h4 id="orgb48db6e"><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>
|
||||
@ -5123,10 +5123,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org879072a" class="outline-4">
|
||||
<h4 id="org879072a"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org4f3d4a7" class="outline-4">
|
||||
<h4 id="org4f3d4a7"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org4cee282" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ee6276" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5340,10 +5340,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b0e6d6" class="outline-4">
|
||||
<h4 id="org3b0e6d6"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc35e164" class="outline-4">
|
||||
<h4 id="orgc35e164"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org470b6ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf17af0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5551,8 +5551,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f0c190" class="outline-4">
|
||||
<h4 id="org1f0c190"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org0a9c323" class="outline-4">
|
||||
<h4 id="org0a9c323"><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>*/
|
||||
@ -5571,7 +5571,7 @@ 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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org317d152">1. Context</a>
|
||||
<li><a href="#orgb85556c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2d3d369">1.1. Data structure</a></li>
|
||||
<li><a href="#org4a905ac">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08d45a1">2. Computation</a>
|
||||
<li><a href="#org4aef853">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7fdc188">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgf3f48aa">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc379fe1">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdc050a4">2.1.2. Provide</a></li>
|
||||
<li><a href="#org65401c9">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgda30a10">2.1.4. Test</a></li>
|
||||
<li><a href="#org870e41b">2.1.1. Get</a></li>
|
||||
<li><a href="#org4158f2b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbea8d7b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4ae7dcd">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4214d2">2.2. Potential energy</a>
|
||||
<li><a href="#org53af4ac">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8733191">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd1369a9">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdfaeb40">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6271ddf">2.2.4. Test</a></li>
|
||||
<li><a href="#orgd0d833e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd5883bd">2.2.2. Provide</a></li>
|
||||
<li><a href="#org875b10f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org61260c3">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ec96a0">2.3. Local energy</a>
|
||||
<li><a href="#orgf924f2a">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1183bc7">2.3.1. Get</a></li>
|
||||
<li><a href="#orge532d02">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgefeda24">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgde86088">2.3.4. Test</a></li>
|
||||
<li><a href="#orgc11f18d">2.3.1. Get</a></li>
|
||||
<li><a href="#org79ec2d5">2.3.2. Provide</a></li>
|
||||
<li><a href="#org01c229c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgc4d361a">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73f74ac">2.4. Drift vector</a>
|
||||
<li><a href="#orge61d1b0">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc75d975">2.4.1. Get</a></li>
|
||||
<li><a href="#org4b4cae2">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd02714e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7816d9f">2.4.4. Test</a></li>
|
||||
<li><a href="#org5dac7c5">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb57544a">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5d64e73">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf11cbca">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-org317d152" class="outline-2">
|
||||
<h2 id="org317d152"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb85556c" class="outline-2">
|
||||
<h2 id="orgb85556c"><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-org2d3d369" class="outline-3">
|
||||
<h3 id="org2d3d369"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4a905ac" class="outline-3">
|
||||
<h3 id="org4a905ac"><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-org08d45a1" class="outline-2">
|
||||
<h2 id="org08d45a1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4aef853" class="outline-2">
|
||||
<h2 id="org4aef853"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7fdc188" class="outline-3">
|
||||
<h3 id="org7fdc188"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgf3f48aa" class="outline-3">
|
||||
<h3 id="orgf3f48aa"><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-orgc379fe1" class="outline-4">
|
||||
<h4 id="orgc379fe1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org870e41b" class="outline-4">
|
||||
<h4 id="org870e41b"><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-orgdc050a4" class="outline-4">
|
||||
<h4 id="orgdc050a4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4158f2b" class="outline-4">
|
||||
<h4 id="org4158f2b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65401c9" class="outline-4">
|
||||
<h4 id="org65401c9"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgbea8d7b" class="outline-4">
|
||||
<h4 id="orgbea8d7b"><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="orgf44e2f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org055d527" 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-orgda30a10" class="outline-4">
|
||||
<h4 id="orgda30a10"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org4ae7dcd" class="outline-4">
|
||||
<h4 id="org4ae7dcd"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga4214d2" class="outline-3">
|
||||
<h3 id="orga4214d2"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org53af4ac" class="outline-3">
|
||||
<h3 id="org53af4ac"><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-org8733191" class="outline-4">
|
||||
<h4 id="org8733191"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd0d833e" class="outline-4">
|
||||
<h4 id="orgd0d833e"><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-orgd1369a9" class="outline-4">
|
||||
<h4 id="orgd1369a9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd5883bd" class="outline-4">
|
||||
<h4 id="orgd5883bd"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfaeb40" class="outline-4">
|
||||
<h4 id="orgdfaeb40"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org875b10f" class="outline-4">
|
||||
<h4 id="org875b10f"><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="orga0d38f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e56fbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6271ddf" class="outline-4">
|
||||
<h4 id="org6271ddf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org61260c3" class="outline-4">
|
||||
<h4 id="org61260c3"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5ec96a0" class="outline-3">
|
||||
<h3 id="org5ec96a0"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgf924f2a" class="outline-3">
|
||||
<h3 id="orgf924f2a"><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-org1183bc7" class="outline-4">
|
||||
<h4 id="org1183bc7"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc11f18d" class="outline-4">
|
||||
<h4 id="orgc11f18d"><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-orge532d02" class="outline-4">
|
||||
<h4 id="orge532d02"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org79ec2d5" class="outline-4">
|
||||
<h4 id="org79ec2d5"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefeda24" class="outline-4">
|
||||
<h4 id="orgefeda24"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org01c229c" class="outline-4">
|
||||
<h4 id="org01c229c"><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="orgf1d9a02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc42f200" 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-orgde86088" class="outline-4">
|
||||
<h4 id="orgde86088"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgc4d361a" class="outline-4">
|
||||
<h4 id="orgc4d361a"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org73f74ac" class="outline-3">
|
||||
<h3 id="org73f74ac"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orge61d1b0" class="outline-3">
|
||||
<h3 id="orge61d1b0"><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-orgc75d975" class="outline-4">
|
||||
<h4 id="orgc75d975"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5dac7c5" class="outline-4">
|
||||
<h4 id="org5dac7c5"><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-org4b4cae2" class="outline-4">
|
||||
<h4 id="org4b4cae2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb57544a" class="outline-4">
|
||||
<h4 id="orgb57544a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd02714e" class="outline-4">
|
||||
<h4 id="orgd02714e"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org5d64e73" class="outline-4">
|
||||
<h4 id="org5d64e73"><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="orgba9a930" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3db0bb3" 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-org7816d9f" class="outline-4">
|
||||
<h4 id="org7816d9f"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgf11cbca" class="outline-4">
|
||||
<h4 id="orgf11cbca"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orgb64438f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org549c68d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org659e838">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org7854960">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org086d00d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0172b2b">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb64438f" class="outline-2">
|
||||
<h2 id="orgb64438f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org7854960" class="outline-2">
|
||||
<h2 id="org7854960"><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-org549c68d" class="outline-2">
|
||||
<h2 id="org549c68d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org086d00d" class="outline-2">
|
||||
<h2 id="org086d00d"><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-org659e838" class="outline-2">
|
||||
<h2 id="org659e838"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org0172b2b" class="outline-2">
|
||||
<h2 id="org0172b2b"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orgb21680d">1. Context</a>
|
||||
<li><a href="#orged08f81">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7877e3e">1.1. Data structure</a></li>
|
||||
<li><a href="#org2934173">1.2. Access functions</a>
|
||||
<li><a href="#org7d626d1">1.1. Data structure</a></li>
|
||||
<li><a href="#org94e6f02">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcdf2e3">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgc0a928c">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e2a7b1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1037089">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f8e835">2. Computation</a>
|
||||
<li><a href="#orga80f7ac">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org26553a5">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org93f82e0">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3afe25b">2.1.1. Get</a></li>
|
||||
<li><a href="#org0f913f5">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfb411a2">2.1.3. Compute</a></li>
|
||||
<li><a href="#org8151dcd">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org42e99b4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaab5b15">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge2861e2">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgec389b3">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc42a98f">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org2928c42">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org090bdeb">2.2.1. Get</a></li>
|
||||
<li><a href="#org57bdf39">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3f18a10">2.2.3. Compute</a></li>
|
||||
<li><a href="#org107c613">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org65665e2">2.2.1. Get</a></li>
|
||||
<li><a href="#org83074ec">2.2.2. Provide</a></li>
|
||||
<li><a href="#org22d0f77">2.2.3. Compute</a></li>
|
||||
<li><a href="#org8d11cc6">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03b39de">2.3. Test</a></li>
|
||||
<li><a href="#org49d9e2d">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb21680d" class="outline-2">
|
||||
<h2 id="orgb21680d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orged08f81" class="outline-2">
|
||||
<h2 id="orged08f81"><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-org7877e3e" class="outline-3">
|
||||
<h3 id="org7877e3e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7d626d1" class="outline-3">
|
||||
<h3 id="org7d626d1"><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-org2934173" class="outline-3">
|
||||
<h3 id="org2934173"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org94e6f02" class="outline-3">
|
||||
<h3 id="org94e6f02"><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-orgbcdf2e3" class="outline-4">
|
||||
<h4 id="orgbcdf2e3"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgc0a928c" class="outline-4">
|
||||
<h4 id="orgc0a928c"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e2a7b1" class="outline-3">
|
||||
<h3 id="org5e2a7b1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1037089" class="outline-3">
|
||||
<h3 id="org1037089"><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-org7f8e835" class="outline-2">
|
||||
<h2 id="org7f8e835"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga80f7ac" class="outline-2">
|
||||
<h2 id="orga80f7ac"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org26553a5" class="outline-3">
|
||||
<h3 id="org26553a5"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org93f82e0" class="outline-3">
|
||||
<h3 id="org93f82e0"><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-org3afe25b" class="outline-4">
|
||||
<h4 id="org3afe25b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org42e99b4" class="outline-4">
|
||||
<h4 id="org42e99b4"><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-org0f913f5" class="outline-4">
|
||||
<h4 id="org0f913f5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaab5b15" class="outline-4">
|
||||
<h4 id="orgaab5b15"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb411a2" class="outline-4">
|
||||
<h4 id="orgfb411a2"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orge2861e2" class="outline-4">
|
||||
<h4 id="orge2861e2"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org14132f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd135238" 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-org8151dcd" class="outline-4">
|
||||
<h4 id="org8151dcd"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgec389b3" class="outline-4">
|
||||
<h4 id="orgec389b3"><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-orgc42a98f" class="outline-3">
|
||||
<h3 id="orgc42a98f"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org2928c42" class="outline-3">
|
||||
<h3 id="org2928c42"><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-org090bdeb" class="outline-4">
|
||||
<h4 id="org090bdeb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org65665e2" class="outline-4">
|
||||
<h4 id="org65665e2"><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-org57bdf39" class="outline-4">
|
||||
<h4 id="org57bdf39"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org83074ec" class="outline-4">
|
||||
<h4 id="org83074ec"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f18a10" class="outline-4">
|
||||
<h4 id="org3f18a10"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org22d0f77" class="outline-4">
|
||||
<h4 id="org22d0f77"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org22b7b71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb06804f" 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-org107c613" class="outline-4">
|
||||
<h4 id="org107c613"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org8d11cc6" class="outline-4">
|
||||
<h4 id="org8d11cc6"><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-org03b39de" class="outline-3">
|
||||
<h3 id="org03b39de"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org49d9e2d" class="outline-3">
|
||||
<h3 id="org49d9e2d"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orge74ee2b">1. Context</a>
|
||||
<li><a href="#orgdd52eb9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org81ea261">1.1. Data structure</a></li>
|
||||
<li><a href="#org20dc338">1.2. Access functions</a></li>
|
||||
<li><a href="#org19d21f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org41e5d68">1.4. Test</a></li>
|
||||
<li><a href="#org33e46fa">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd8dfc2d">1.2. Access functions</a></li>
|
||||
<li><a href="#org5d35bf7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7ec71c5">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org737d55c">2. Computation</a>
|
||||
<li><a href="#orgd70368f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org507438b">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orga51c3ef">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3efc14b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdef7960">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb44a4ed">2.1.3. Test</a></li>
|
||||
<li><a href="#orga8091ab">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfaa3f1a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfbcd66e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaedf347">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org498321a">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org55b028e">2.2.1. Get</a></li>
|
||||
<li><a href="#orga9379c4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcfb826e">2.2.3. Test</a></li>
|
||||
<li><a href="#orgbd71df0">2.2.1. Get</a></li>
|
||||
<li><a href="#org55c75bf">2.2.2. Compute</a></li>
|
||||
<li><a href="#org98b1cf7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36ddb94">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgd14762c">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2b024c8">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf373540">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5a2ac62">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb21b5d9">2.3.1. Get</a></li>
|
||||
<li><a href="#org3337d4e">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgdd680b6">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-orge74ee2b" class="outline-2">
|
||||
<h2 id="orge74ee2b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdd52eb9" class="outline-2">
|
||||
<h2 id="orgdd52eb9"><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-org81ea261" class="outline-3">
|
||||
<h3 id="org81ea261"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org33e46fa" class="outline-3">
|
||||
<h3 id="org33e46fa"><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-org20dc338" class="outline-3">
|
||||
<h3 id="org20dc338"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd8dfc2d" class="outline-3">
|
||||
<h3 id="orgd8dfc2d"><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-org19d21f2" class="outline-3">
|
||||
<h3 id="org19d21f2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5d35bf7" class="outline-3">
|
||||
<h3 id="org5d35bf7"><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-org41e5d68" class="outline-3">
|
||||
<h3 id="org41e5d68"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7ec71c5" class="outline-3">
|
||||
<h3 id="org7ec71c5"><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-org737d55c" class="outline-2">
|
||||
<h2 id="org737d55c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd70368f" class="outline-2">
|
||||
<h2 id="orgd70368f"><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-org507438b" class="outline-3">
|
||||
<h3 id="org507438b"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orga51c3ef" class="outline-3">
|
||||
<h3 id="orga51c3ef"><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-org3efc14b" class="outline-4">
|
||||
<h4 id="org3efc14b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga8091ab" class="outline-4">
|
||||
<h4 id="orga8091ab"><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-orgdef7960" class="outline-4">
|
||||
<h4 id="orgdef7960"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfaa3f1a" class="outline-4">
|
||||
<h4 id="orgfaa3f1a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org022318d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc0ca80c" 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-orgb44a4ed" class="outline-4">
|
||||
<h4 id="orgb44a4ed"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgfbcd66e" class="outline-4">
|
||||
<h4 id="orgfbcd66e"><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-orgaedf347" class="outline-3">
|
||||
<h3 id="orgaedf347"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org498321a" class="outline-3">
|
||||
<h3 id="org498321a"><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-org55b028e" class="outline-4">
|
||||
<h4 id="org55b028e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbd71df0" class="outline-4">
|
||||
<h4 id="orgbd71df0"><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-orga9379c4" class="outline-4">
|
||||
<h4 id="orga9379c4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org55c75bf" class="outline-4">
|
||||
<h4 id="org55c75bf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1f6f5ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b03d3d" 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-orgcfb826e" class="outline-4">
|
||||
<h4 id="orgcfb826e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org98b1cf7" class="outline-4">
|
||||
<h4 id="org98b1cf7"><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-org36ddb94" class="outline-3">
|
||||
<h3 id="org36ddb94"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgd14762c" class="outline-3">
|
||||
<h3 id="orgd14762c"><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-org2b024c8" class="outline-4">
|
||||
<h4 id="org2b024c8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb21b5d9" class="outline-4">
|
||||
<h4 id="orgb21b5d9"><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-orgf373540" class="outline-4">
|
||||
<h4 id="orgf373540"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org3337d4e" class="outline-4">
|
||||
<h4 id="org3337d4e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org979baaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cc457d" 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-org5a2ac62" class="outline-4">
|
||||
<h4 id="org5a2ac62"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgdd680b6" class="outline-4">
|
||||
<h4 id="orgdd680b6"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org40bb984">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org542008f">2. Precision</a></li>
|
||||
<li><a href="#orgffed512">3. Range</a></li>
|
||||
<li><a href="#orgdc722eb">4. Helper functions</a></li>
|
||||
<li><a href="#org6ebdd72">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4891958">2. Precision</a></li>
|
||||
<li><a href="#orgb40cfcb">3. Range</a></li>
|
||||
<li><a href="#org10010a2">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40bb984" class="outline-2">
|
||||
<h2 id="org40bb984"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org6ebdd72" class="outline-2">
|
||||
<h2 id="org6ebdd72"><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="orgbcd463f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a3bdf2" 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-org542008f" class="outline-2">
|
||||
<h2 id="org542008f"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4891958" class="outline-2">
|
||||
<h2 id="org4891958"><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-orgffed512" class="outline-2">
|
||||
<h2 id="orgffed512"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb40cfcb" class="outline-2">
|
||||
<h2 id="orgb40cfcb"><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-orgdc722eb" class="outline-2">
|
||||
<h2 id="orgdc722eb"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org10010a2" class="outline-2">
|
||||
<h2 id="org10010a2"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#org2e5153f">1. Context</a>
|
||||
<li><a href="#org0a2613c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3f4c576">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbd49463">1.2. Access functions</a>
|
||||
<li><a href="#org7736705">1.1. Data structure</a></li>
|
||||
<li><a href="#org95ff82a">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgef266c9">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge6f270f">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgee6fa49">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2d26810">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5561c3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org26d1a37">1.4. Test</a></li>
|
||||
<li><a href="#org7a6e562">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6261600">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e5153f" class="outline-2">
|
||||
<h2 id="org2e5153f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0a2613c" class="outline-2">
|
||||
<h2 id="org0a2613c"><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:
|
||||
@ -381,12 +381,24 @@ The following data stored in the context:
|
||||
<td class="org-left">Total number of points</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>alloc_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">Numer of allocated number of points</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>date</code></td>
|
||||
<td class="org-left"><code>uint64_t</code></td>
|
||||
<td class="org-left">Last modification date of the coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>alloc_date</code></td>
|
||||
<td class="org-left"><code>uint64_t</code></td>
|
||||
<td class="org-left">Last modification date of the allocation</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coord</code></td>
|
||||
<td class="org-left"><code>qmckl_matrix</code></td>
|
||||
@ -401,13 +413,15 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f4c576" class="outline-3">
|
||||
<h3 id="org3f4c576"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7736705" class="outline-3">
|
||||
<h3 id="org7736705"><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> {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alloc_num</span>;
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">date</span>;
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">alloc_date</span>;
|
||||
<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">coord</span>;
|
||||
} <span style="color: #228b22;">qmckl_point_struct</span>;
|
||||
|
||||
@ -438,8 +452,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd49463" class="outline-3">
|
||||
<h3 id="orgbd49463"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org95ff82a" class="outline-3">
|
||||
<h3 id="org95ff82a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +464,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef266c9" class="outline-4">
|
||||
<h4 id="orgef266c9"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgee6fa49" class="outline-4">
|
||||
<h4 id="orgee6fa49"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +487,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6f270f" class="outline-4">
|
||||
<h4 id="orge6f270f"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org2d26810" class="outline-4">
|
||||
<h4 id="org2d26810"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +516,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf5561c3" class="outline-3">
|
||||
<h3 id="orgf5561c3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7a6e562" class="outline-3">
|
||||
<h3 id="org7a6e562"><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
|
||||
@ -567,7 +581,7 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #a020f0;">if</span> (ctx->point.num != num) {
|
||||
<span style="color: #a020f0;">if</span> (num > ctx->point.alloc_num) {
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->point.coord.data != <span style="color: #008b8b;">NULL</span>) {
|
||||
rc = qmckl_matrix_free(context, &(ctx->point.coord));
|
||||
@ -581,7 +595,6 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
};
|
||||
|
||||
ctx->point.num = num;
|
||||
@ -609,6 +622,11 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
rc = qmckl_context_touch(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (num > ctx->point.alloc_num) {
|
||||
ctx->point.alloc_num = num;
|
||||
ctx->point.alloc_date = ctx->point.date;
|
||||
};
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
|
||||
}
|
||||
@ -636,8 +654,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org26d1a37" class="outline-3">
|
||||
<h3 id="org26d1a37"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6261600" class="outline-3">
|
||||
<h3 id="org6261600"><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>*/
|
||||
@ -696,7 +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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:47 -->
|
||||
<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="#orgf76faff">1. Headers</a></li>
|
||||
<li><a href="#orgd7b107f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgceb015a">1. Headers</a></li>
|
||||
<li><a href="#orgae8f1fe">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgad5ac63">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org1829b0f">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6b93f44">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4061cc5">2.1.2. C header</a></li>
|
||||
<li><a href="#org41cc01e">2.1.3. C source</a></li>
|
||||
<li><a href="#org2978700">2.1.4. Performance</a></li>
|
||||
<li><a href="#org0d2c76f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0c2bc29">2.1.2. C header</a></li>
|
||||
<li><a href="#org83cebde">2.1.3. C source</a></li>
|
||||
<li><a href="#orgfe87cad">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d5817d">3. Woodbury 2x2</a>
|
||||
<li><a href="#org10ed36b">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org9884fa9">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org7521768">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf71aee9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org00ea118">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf12f62c">3.1.3. C source</a></li>
|
||||
<li><a href="#orgc679cf9">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgeb99a70">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org57c6f30">3.1.2. C header</a></li>
|
||||
<li><a href="#org84db611">3.1.3. C source</a></li>
|
||||
<li><a href="#orgd28771c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc32cd89">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgbaaf068">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org0cf4161">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgae50e47">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc7c6bf1">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgad963af">4.1.2. C header</a></li>
|
||||
<li><a href="#orgacb5550">4.1.3. C source</a></li>
|
||||
<li><a href="#org5eb1fd8">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org004309e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb0d2f92">4.1.2. C header</a></li>
|
||||
<li><a href="#orgd0f820c">4.1.3. C source</a></li>
|
||||
<li><a href="#org2db5fa7">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3714710">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org388838c">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org7d2627c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org27f13f8">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8280efc">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfc39a8f">5.1.2. C header</a></li>
|
||||
<li><a href="#orgc5cec28">5.1.3. C source</a></li>
|
||||
<li><a href="#org09c9b2e">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgf70af60">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org8f40efb">5.1.2. C header</a></li>
|
||||
<li><a href="#org00333a5">5.1.3. C source</a></li>
|
||||
<li><a href="#org0e412ad">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf01d897">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgdc214bb">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga8db449">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org89ac7ce">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb5ac615">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org76bf04a">6.1.2. C header</a></li>
|
||||
<li><a href="#org5ae512a">6.1.3. C source</a></li>
|
||||
<li><a href="#org799aeb2">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org6556e06">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbf22311">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf8eb2cd">6.1.3. C source</a></li>
|
||||
<li><a href="#orga35fcf7">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c38b9f">7. Helper Functions</a>
|
||||
<li><a href="#org6f99d76">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd5a0ec">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org1c5b72c">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2f1afa9">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge5f5e7a">7.1.2. C header</a></li>
|
||||
<li><a href="#org13679bf">7.1.3. C source</a></li>
|
||||
<li><a href="#orgc9152cb">7.1.4. Performance</a></li>
|
||||
<li><a href="#org6d24f49">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org5aa85ee">7.1.2. C header</a></li>
|
||||
<li><a href="#orge75ee8c">7.1.3. C source</a></li>
|
||||
<li><a href="#org6daf24b">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcf4c14">8. End of files</a></li>
|
||||
<li><a href="#org8bb440b">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf76faff" class="outline-2">
|
||||
<h2 id="orgf76faff"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgceb015a" class="outline-2">
|
||||
<h2 id="orgceb015a"><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-orgd7b107f" class="outline-2">
|
||||
<h2 id="orgd7b107f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgae8f1fe" class="outline-2">
|
||||
<h2 id="orgae8f1fe"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgad5ac63" class="outline-3">
|
||||
<h3 id="orgad5ac63"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org1829b0f" class="outline-3">
|
||||
<h3 id="org1829b0f"><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="org6c697a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef1885e" 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-org6b93f44" class="outline-4">
|
||||
<h4 id="org6b93f44"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0d2c76f" class="outline-4">
|
||||
<h4 id="org0d2c76f"><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-org4061cc5" class="outline-4">
|
||||
<h4 id="org4061cc5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0c2bc29" class="outline-4">
|
||||
<h4 id="org0c2bc29"><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-org41cc01e" class="outline-4">
|
||||
<h4 id="org41cc01e"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org83cebde" class="outline-4">
|
||||
<h4 id="org83cebde"><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-org2978700" class="outline-4">
|
||||
<h4 id="org2978700"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfe87cad" class="outline-4">
|
||||
<h4 id="orgfe87cad"><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-org9d5817d" class="outline-2">
|
||||
<h2 id="org9d5817d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org10ed36b" class="outline-2">
|
||||
<h2 id="org10ed36b"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9884fa9" class="outline-3">
|
||||
<h3 id="org9884fa9"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org7521768" class="outline-3">
|
||||
<h3 id="org7521768"><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="org591cdb9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1b200e" 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-orgf71aee9" class="outline-4">
|
||||
<h4 id="orgf71aee9"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgeb99a70" class="outline-4">
|
||||
<h4 id="orgeb99a70"><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-org00ea118" class="outline-4">
|
||||
<h4 id="org00ea118"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org57c6f30" class="outline-4">
|
||||
<h4 id="org57c6f30"><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-orgf12f62c" class="outline-4">
|
||||
<h4 id="orgf12f62c"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org84db611" class="outline-4">
|
||||
<h4 id="org84db611"><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-orgc679cf9" class="outline-4">
|
||||
<h4 id="orgc679cf9"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd28771c" class="outline-4">
|
||||
<h4 id="orgd28771c"><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-orgc32cd89" class="outline-2">
|
||||
<h2 id="orgc32cd89"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgbaaf068" class="outline-2">
|
||||
<h2 id="orgbaaf068"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0cf4161" class="outline-3">
|
||||
<h3 id="org0cf4161"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgae50e47" class="outline-3">
|
||||
<h3 id="orgae50e47"><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="orgf09114a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc0a10f1" 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-orgc7c6bf1" class="outline-4">
|
||||
<h4 id="orgc7c6bf1"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org004309e" class="outline-4">
|
||||
<h4 id="org004309e"><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-orgad963af" class="outline-4">
|
||||
<h4 id="orgad963af"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb0d2f92" class="outline-4">
|
||||
<h4 id="orgb0d2f92"><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-orgacb5550" class="outline-4">
|
||||
<h4 id="orgacb5550"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd0f820c" class="outline-4">
|
||||
<h4 id="orgd0f820c"><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-org5eb1fd8" class="outline-4">
|
||||
<h4 id="org5eb1fd8"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org2db5fa7" class="outline-4">
|
||||
<h4 id="org2db5fa7"><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-org3714710" class="outline-2">
|
||||
<h2 id="org3714710"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org388838c" class="outline-2">
|
||||
<h2 id="org388838c"><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-org7d2627c" class="outline-3">
|
||||
<h3 id="org7d2627c"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org27f13f8" class="outline-3">
|
||||
<h3 id="org27f13f8"><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="org8c98011" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org846b572" 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-org8280efc" class="outline-4">
|
||||
<h4 id="org8280efc"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf70af60" class="outline-4">
|
||||
<h4 id="orgf70af60"><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-orgfc39a8f" class="outline-4">
|
||||
<h4 id="orgfc39a8f"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8f40efb" class="outline-4">
|
||||
<h4 id="org8f40efb"><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-orgc5cec28" class="outline-4">
|
||||
<h4 id="orgc5cec28"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org00333a5" class="outline-4">
|
||||
<h4 id="org00333a5"><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-org09c9b2e" class="outline-4">
|
||||
<h4 id="org09c9b2e"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0e412ad" class="outline-4">
|
||||
<h4 id="org0e412ad"><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-orgf01d897" class="outline-2">
|
||||
<h2 id="orgf01d897"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgdc214bb" class="outline-2">
|
||||
<h2 id="orgdc214bb"><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-orga8db449" class="outline-3">
|
||||
<h3 id="orga8db449"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org89ac7ce" class="outline-3">
|
||||
<h3 id="org89ac7ce"><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="orged34110" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9106f58" 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-orgb5ac615" class="outline-4">
|
||||
<h4 id="orgb5ac615"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6556e06" class="outline-4">
|
||||
<h4 id="org6556e06"><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-org76bf04a" class="outline-4">
|
||||
<h4 id="org76bf04a"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbf22311" class="outline-4">
|
||||
<h4 id="orgbf22311"><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-org5ae512a" class="outline-4">
|
||||
<h4 id="org5ae512a"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf8eb2cd" class="outline-4">
|
||||
<h4 id="orgf8eb2cd"><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-org799aeb2" class="outline-4">
|
||||
<h4 id="org799aeb2"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga35fcf7" class="outline-4">
|
||||
<h4 id="orga35fcf7"><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-org6c38b9f" class="outline-2">
|
||||
<h2 id="org6c38b9f"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org6f99d76" class="outline-2">
|
||||
<h2 id="org6f99d76"><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-orgfd5a0ec" class="outline-3">
|
||||
<h3 id="orgfd5a0ec"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org1c5b72c" class="outline-3">
|
||||
<h3 id="org1c5b72c"><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="orgc581607" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga68bbbb" 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-org2f1afa9" class="outline-4">
|
||||
<h4 id="org2f1afa9"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6d24f49" class="outline-4">
|
||||
<h4 id="org6d24f49"><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-orge5f5e7a" class="outline-4">
|
||||
<h4 id="orge5f5e7a"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5aa85ee" class="outline-4">
|
||||
<h4 id="org5aa85ee"><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-org13679bf" class="outline-4">
|
||||
<h4 id="org13679bf"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge75ee8c" class="outline-4">
|
||||
<h4 id="orge75ee8c"><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-orgc9152cb" class="outline-4">
|
||||
<h4 id="orgc9152cb"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6daf24b" class="outline-4">
|
||||
<h4 id="org6daf24b"><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-orgfcf4c14" class="outline-2">
|
||||
<h2 id="orgfcf4c14"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org8bb440b" class="outline-2">
|
||||
<h2 id="org8bb440b"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:47</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:47 -->
|
||||
<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="#orge330ef6">1. CHBrClF</a>
|
||||
<li><a href="#org03b3d2f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa63067">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc4cf4b9">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org453cb58">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org773d369">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgddfb8d4">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org00ea4f5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3ae81b0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org589491f">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e77e4b">2. N2</a>
|
||||
<li><a href="#org98ed3fd">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd592a2b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8ebe5ce">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgac4ab23">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org7484863">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0317957">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1722673">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge330ef6" class="outline-2">
|
||||
<h2 id="orge330ef6"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org03b3d2f" class="outline-2">
|
||||
<h2 id="org03b3d2f"><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-orgfa63067" class="outline-3">
|
||||
<h3 id="orgfa63067"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgddfb8d4" class="outline-3">
|
||||
<h3 id="orgddfb8d4"><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-orgc4cf4b9" class="outline-3">
|
||||
<h3 id="orgc4cf4b9"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org00ea4f5" class="outline-3">
|
||||
<h3 id="org00ea4f5"><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-org453cb58" class="outline-3">
|
||||
<h3 id="org453cb58"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org3ae81b0" class="outline-3">
|
||||
<h3 id="org3ae81b0"><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-org773d369" class="outline-3">
|
||||
<h3 id="org773d369"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org589491f" class="outline-3">
|
||||
<h3 id="org589491f"><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-org6e77e4b" class="outline-2">
|
||||
<h2 id="org6e77e4b"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org98ed3fd" class="outline-2">
|
||||
<h2 id="org98ed3fd"><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-orgd592a2b" class="outline-3">
|
||||
<h3 id="orgd592a2b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7484863" class="outline-3">
|
||||
<h3 id="org7484863"><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-org8ebe5ce" class="outline-3">
|
||||
<h3 id="org8ebe5ce"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0317957" class="outline-3">
|
||||
<h3 id="org0317957"><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-orgac4ab23" class="outline-3">
|
||||
<h3 id="orgac4ab23"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org1722673" class="outline-3">
|
||||
<h3 id="org1722673"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:47</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orge6e41e2">1. Local functions</a>
|
||||
<li><a href="#org3148c7b">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org30240a0">1.1. Open file</a></li>
|
||||
<li><a href="#org72573b0">1.2. Electron</a></li>
|
||||
<li><a href="#org250067e">1.3. Nucleus</a>
|
||||
<li><a href="#org06b7f72">1.1. Open file</a></li>
|
||||
<li><a href="#orgfd18919">1.2. Electron</a></li>
|
||||
<li><a href="#orga0b8f27">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgcea0ddf">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgf734f94">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd94a311">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org82a78a8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4718283">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orga4a57cd">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0d2251">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orge079e54">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org08c68ea">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf77fa69">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6d3c4a6">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org0e71b39">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge846d7e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org60ec720">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org3c29675">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org76d6bb8">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc9895ab">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org2619712">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org6f788e9">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org29e262b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org41926be">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1dc486a">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org7cc7ff7">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org5aa8b95">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge70866e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb64cd31">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3afbfdd">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org5ce45fd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org425a1c8">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9a71042">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgab91f47">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5cdbc4b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7351de4">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org1364c0b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgabb214b">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org8c93914">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03606da">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org29ee400">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orga2a2bc3">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org85f6d9a">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgc7e67a2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org866b7a6">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b46ef3">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org4973931">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda5ad40">2. Read everything</a></li>
|
||||
<li><a href="#org92cd590">3. Test</a>
|
||||
<li><a href="#orgdf08041">2. Read everything</a></li>
|
||||
<li><a href="#orgacb31d2">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org1cf355d">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgfe4683c">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org41de0e1">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc37d777">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org921e9a2">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5f0cb85">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org312a71e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org06bea54">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-orge6e41e2" class="outline-2">
|
||||
<h2 id="orge6e41e2"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3148c7b" class="outline-2">
|
||||
<h2 id="org3148c7b"><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-org30240a0" class="outline-3">
|
||||
<h3 id="org30240a0"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org06b7f72" class="outline-3">
|
||||
<h3 id="org06b7f72"><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-org72573b0" class="outline-3">
|
||||
<h3 id="org72573b0"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfd18919" class="outline-3">
|
||||
<h3 id="orgfd18919"><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-org250067e" class="outline-3">
|
||||
<h3 id="org250067e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orga0b8f27" class="outline-3">
|
||||
<h3 id="orga0b8f27"><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-orgcea0ddf" class="outline-4">
|
||||
<h4 id="orgcea0ddf"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org82a78a8" class="outline-4">
|
||||
<h4 id="org82a78a8"><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-orgf734f94" class="outline-4">
|
||||
<h4 id="orgf734f94"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org4718283" class="outline-4">
|
||||
<h4 id="org4718283"><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-orgd94a311" class="outline-4">
|
||||
<h4 id="orgd94a311"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orga4a57cd" class="outline-4">
|
||||
<h4 id="orga4a57cd"><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-orgc0d2251" class="outline-3">
|
||||
<h3 id="orgc0d2251"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orge079e54" class="outline-3">
|
||||
<h3 id="orge079e54"><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-org08c68ea" class="outline-4">
|
||||
<h4 id="org08c68ea"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org7cc7ff7" class="outline-4">
|
||||
<h4 id="org7cc7ff7"><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-orgf77fa69" class="outline-4">
|
||||
<h4 id="orgf77fa69"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org5aa8b95" class="outline-4">
|
||||
<h4 id="org5aa8b95"><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-org6d3c4a6" class="outline-4">
|
||||
<h4 id="org6d3c4a6"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orge70866e" class="outline-4">
|
||||
<h4 id="orge70866e"><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-org0e71b39" class="outline-4">
|
||||
<h4 id="org0e71b39"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgb64cd31" class="outline-4">
|
||||
<h4 id="orgb64cd31"><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-orge846d7e" class="outline-4">
|
||||
<h4 id="orge846d7e"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org3afbfdd" class="outline-4">
|
||||
<h4 id="org3afbfdd"><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-org60ec720" class="outline-4">
|
||||
<h4 id="org60ec720"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org5ce45fd" class="outline-4">
|
||||
<h4 id="org5ce45fd"><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-org3c29675" class="outline-4">
|
||||
<h4 id="org3c29675"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org425a1c8" class="outline-4">
|
||||
<h4 id="org425a1c8"><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-org76d6bb8" class="outline-4">
|
||||
<h4 id="org76d6bb8"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org9a71042" class="outline-4">
|
||||
<h4 id="org9a71042"><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-orgc9895ab" class="outline-4">
|
||||
<h4 id="orgc9895ab"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgab91f47" class="outline-4">
|
||||
<h4 id="orgab91f47"><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-org2619712" class="outline-4">
|
||||
<h4 id="org2619712"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org5cdbc4b" class="outline-4">
|
||||
<h4 id="org5cdbc4b"><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-org6f788e9" class="outline-4">
|
||||
<h4 id="org6f788e9"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org7351de4" class="outline-4">
|
||||
<h4 id="org7351de4"><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-org29e262b" class="outline-4">
|
||||
<h4 id="org29e262b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org1364c0b" class="outline-4">
|
||||
<h4 id="org1364c0b"><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-org41926be" class="outline-4">
|
||||
<h4 id="org41926be"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgabb214b" class="outline-4">
|
||||
<h4 id="orgabb214b"><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-org1dc486a" class="outline-4">
|
||||
<h4 id="org1dc486a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org8c93914" class="outline-4">
|
||||
<h4 id="org8c93914"><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-org03606da" class="outline-3">
|
||||
<h3 id="org03606da"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org29ee400" class="outline-3">
|
||||
<h3 id="org29ee400"><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-orga2a2bc3" class="outline-4">
|
||||
<h4 id="orga2a2bc3"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgc7e67a2" class="outline-4">
|
||||
<h4 id="orgc7e67a2"><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-org85f6d9a" class="outline-4">
|
||||
<h4 id="org85f6d9a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org866b7a6" class="outline-4">
|
||||
<h4 id="org866b7a6"><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-org0b46ef3" class="outline-3">
|
||||
<h3 id="org0b46ef3"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org4973931" class="outline-3">
|
||||
<h3 id="org4973931"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgda5ad40" class="outline-2">
|
||||
<h2 id="orgda5ad40"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgdf08041" class="outline-2">
|
||||
<h2 id="orgdf08041"><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-org92cd590" class="outline-2">
|
||||
<h2 id="org92cd590"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgacb31d2" class="outline-2">
|
||||
<h2 id="orgacb31d2"><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-org1cf355d" class="outline-4">
|
||||
<h4 id="org1cf355d"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org921e9a2" class="outline-4">
|
||||
<h4 id="org921e9a2"><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-orgfe4683c" class="outline-4">
|
||||
<h4 id="orgfe4683c"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org5f0cb85" class="outline-4">
|
||||
<h4 id="org5f0cb85"><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-org41de0e1" class="outline-4">
|
||||
<h4 id="org41de0e1"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org312a71e" class="outline-4">
|
||||
<h4 id="org312a71e"><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-orgc37d777" class="outline-4">
|
||||
<h4 id="orgc37d777"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org06bea54" class="outline-4">
|
||||
<h4 id="org06bea54"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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>
|
||||
<!-- 2022-07-08 Fri 07:45 -->
|
||||
<!-- 2022-07-11 Mon 07:46 -->
|
||||
<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="#orgc68222e">1. Verificarlo probes</a>
|
||||
<li><a href="#org020652a">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0829028">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga3aa484">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2b3176b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdb84161">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org6e88ff3">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgfaed217">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0006382">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgbee53ef">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgbcb203f">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb9fedd9">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="#org81a75d1">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org90d4c92">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc68222e" class="outline-2">
|
||||
<h2 id="orgc68222e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org020652a" class="outline-2">
|
||||
<h2 id="org020652a"><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-org0829028" class="outline-3">
|
||||
<h3 id="org0829028"><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-orgfaed217" class="outline-3">
|
||||
<h3 id="orgfaed217"><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-orga3aa484" class="outline-3">
|
||||
<h3 id="orga3aa484"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org0006382" class="outline-3">
|
||||
<h3 id="org0006382"><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-org2b3176b" class="outline-3">
|
||||
<h3 id="org2b3176b"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgbee53ef" class="outline-3">
|
||||
<h3 id="orgbee53ef"><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-orgdb84161" class="outline-3">
|
||||
<h3 id="orgdb84161"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgbcb203f" class="outline-3">
|
||||
<h3 id="orgbcb203f"><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-org6e88ff3" class="outline-3">
|
||||
<h3 id="org6e88ff3"><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-orgb9fedd9" class="outline-3">
|
||||
<h3 id="orgb9fedd9"><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-org81a75d1" class="outline-2">
|
||||
<h2 id="org81a75d1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org90d4c92" class="outline-2">
|
||||
<h2 id="org90d4c92"><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: 2022-07-08 Fri 07:45</p>
|
||||
<p class="date">Created: 2022-07-11 Mon 07:46</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