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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-08-14 Sun 14:11 -->
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<!-- 2022-08-17 Wed 11:43 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
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||||
<p class="date">Created: 2022-08-17 Wed 11:43</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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<!-- 2022-08-14 Sun 14:11 -->
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||||
<!-- 2022-08-17 Wed 11:43 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org70d7abf">1. Installing QMCkl</a>
|
||||
<li><a href="#org95573eb">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orge83297a">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgc3637ac">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org968ad50">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org73db5f3">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org0f39fe1">2. Using QMCkl</a></li>
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||||
<li><a href="#orge59a8e7">3. Developing in QMCkl</a>
|
||||
<li><a href="#org7df4d78">2. Using QMCkl</a></li>
|
||||
<li><a href="#org608b765">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org08cac55">3.1. Literate programming</a></li>
|
||||
<li><a href="#orge96aacc">3.2. Source code editing</a></li>
|
||||
<li><a href="#org9077a62">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org846b520">3.4. Coding rules</a></li>
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<li><a href="#org2081fd8">3.5. Design of the library</a></li>
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||||
<li><a href="#org09a3347">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgf137cd8">3.7. Application programming interface</a></li>
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<li><a href="#orge194984">3.8. Global state</a></li>
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||||
<li><a href="#orgfd90ea1">3.9. Headers</a></li>
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||||
<li><a href="#org8c1d52a">3.10. Low-level functions</a></li>
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||||
<li><a href="#org4161d95">3.11. High-level functions</a></li>
|
||||
<li><a href="#orge5306d1">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgc9df958">3.13. Algorithms</a></li>
|
||||
<li><a href="#org891450b">3.1. Literate programming</a></li>
|
||||
<li><a href="#org93af67f">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgf36830d">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org1ae4ee0">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgb725f18">3.5. Design of the library</a></li>
|
||||
<li><a href="#org8247cc0">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org0ba0a5e">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org5d71ca7">3.8. Global state</a></li>
|
||||
<li><a href="#org8f01889">3.9. Headers</a></li>
|
||||
<li><a href="#orgaac913f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orge414d03">3.11. High-level functions</a></li>
|
||||
<li><a href="#org77d502c">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgb9e2f9c">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-org70d7abf" class="outline-2">
|
||||
<h2 id="org70d7abf"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org95573eb" class="outline-2">
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||||
<h2 id="org95573eb"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-orge83297a" class="outline-3">
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<h3 id="orge83297a"><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-org968ad50" class="outline-3">
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<h3 id="org968ad50"><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-orgc3637ac" class="outline-3">
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<h3 id="orgc3637ac"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org73db5f3" class="outline-3">
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||||
<h3 id="org73db5f3"><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-org0f39fe1" class="outline-2">
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<h2 id="org0f39fe1"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org7df4d78" class="outline-2">
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<h2 id="org7df4d78"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-orge59a8e7" class="outline-2">
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<h2 id="orge59a8e7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org608b765" class="outline-2">
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<h2 id="org608b765"><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-org08cac55" class="outline-3">
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<h3 id="org08cac55"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org891450b" class="outline-3">
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<h3 id="org891450b"><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-orge96aacc" class="outline-3">
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<h3 id="orge96aacc"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org93af67f" class="outline-3">
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||||
<h3 id="org93af67f"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org9077a62" class="outline-3">
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<h3 id="org9077a62"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgf36830d" class="outline-3">
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<h3 id="orgf36830d"><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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<div id="outline-container-org846b520" class="outline-3">
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||||
<h3 id="org846b520"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org1ae4ee0" class="outline-3">
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||||
<h3 id="org1ae4ee0"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org2081fd8" class="outline-3">
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||||
<h3 id="org2081fd8"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgb725f18" class="outline-3">
|
||||
<h3 id="orgb725f18"><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-org09a3347" class="outline-3">
|
||||
<h3 id="org09a3347"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org8247cc0" class="outline-3">
|
||||
<h3 id="org8247cc0"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf137cd8" class="outline-3">
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||||
<h3 id="orgf137cd8"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-org0ba0a5e" class="outline-3">
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||||
<h3 id="org0ba0a5e"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orge194984" class="outline-3">
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<h3 id="orge194984"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org5d71ca7" class="outline-3">
|
||||
<h3 id="org5d71ca7"><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
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possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="orgec3529c">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org762accf">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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</div>
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||||
</div>
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||||
<div id="outline-container-orgfd90ea1" class="outline-3">
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||||
<h3 id="orgfd90ea1"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org8f01889" class="outline-3">
|
||||
<h3 id="org8f01889"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -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-org8c1d52a" class="outline-3">
|
||||
<h3 id="org8c1d52a"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgaac913f" class="outline-3">
|
||||
<h3 id="orgaac913f"><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="#orgec3529c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org762accf"><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-org4161d95" class="outline-3">
|
||||
<h3 id="org4161d95"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orge414d03" class="outline-3">
|
||||
<h3 id="orge414d03"><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-orge5306d1" class="outline-3">
|
||||
<h3 id="orge5306d1"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org77d502c" class="outline-3">
|
||||
<h3 id="org77d502c"><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="#orgec3529c"><code>context</code></a> variable.
|
||||
specified in the <a href="#org762accf"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9df958" class="outline-3">
|
||||
<h3 id="orgc9df958"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgb9e2f9c" class="outline-3">
|
||||
<h3 id="orgb9e2f9c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#orgb3a47c0">1. Introduction</a></li>
|
||||
<li><a href="#orgd585d6b">2. Context</a>
|
||||
<li><a href="#org731e8d0">1. Introduction</a></li>
|
||||
<li><a href="#orgc9a4b6e">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org27c5d9c">2.1. Constant data</a>
|
||||
<li><a href="#org3f15b24">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0c0b39">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org52ed234">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org27c12a8">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd47169c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf1a227b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgbeb7fb0">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10020a9">2.1.2. Access functions</a>
|
||||
<li><a href="#orgd827250">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7b7ad17">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgdda5b16">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org4cf445b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6675582">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa8eee5">2.2. Computed data</a>
|
||||
<li><a href="#org1b1f4d5">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfdc19e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb773849">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgdb2ac06">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org98dca21">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb6da1bb">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd3b64dc">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e1589b">3. Radial part</a>
|
||||
<li><a href="#org7d5daad">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2ae56f7">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgde7f49d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgb886f42">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org3df02ae">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6ef7a65">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org963aca9">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9be033">4. Polynomial part</a>
|
||||
<li><a href="#org841556c">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org35ab451">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5acf1c5">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org907b363">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org74dbf65">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgafe358c">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orge7a4ea2">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org75def48">5.1. Values only</a>
|
||||
<li><a href="#org270f9fa">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgef257f0">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org740b478">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org28fdd20">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgacec904">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc069d07">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgda107b5">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org272b484">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgf72ec44">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org53a5cc0">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org52f1bd4">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4438cec">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orga766311">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5501cf9">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org27f853d">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-orgb3a47c0" class="outline-2">
|
||||
<h2 id="orgb3a47c0"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org731e8d0" class="outline-2">
|
||||
<h2 id="org731e8d0"><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-orgd585d6b" class="outline-2">
|
||||
<h2 id="orgd585d6b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgc9a4b6e" class="outline-2">
|
||||
<h2 id="orgc9a4b6e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org27c5d9c" class="outline-3">
|
||||
<h3 id="org27c5d9c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3f15b24" class="outline-3">
|
||||
<h3 id="org3f15b24"><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="org3c268f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ac77eb" 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="orgc654cd8"><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="org0456267"><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="orgf9b5c58"><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="orgb3a9758"><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-orgf0c0b39" class="outline-4">
|
||||
<h4 id="orgf0c0b39"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org52ed234" class="outline-4">
|
||||
<h4 id="org52ed234"><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="#orgd585d6b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgc9a4b6e">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27c12a8" class="outline-5">
|
||||
<h5 id="org27c12a8"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf1a227b" class="outline-5">
|
||||
<h5 id="orgf1a227b"><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-orgd47169c" class="outline-5">
|
||||
<h5 id="orgd47169c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbeb7fb0" class="outline-5">
|
||||
<h5 id="orgbeb7fb0"><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-org10020a9" class="outline-4">
|
||||
<h4 id="org10020a9"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgd827250" class="outline-4">
|
||||
<h4 id="orgd827250"><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="#orgd585d6b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgc9a4b6e">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b7ad17" class="outline-5">
|
||||
<h5 id="org7b7ad17"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org4cf445b" class="outline-5">
|
||||
<h5 id="org4cf445b"><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-orgdda5b16" class="outline-5">
|
||||
<h5 id="orgdda5b16"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6675582" class="outline-5">
|
||||
<h5 id="org6675582"><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-orgaa8eee5" class="outline-3">
|
||||
<h3 id="orgaa8eee5"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org1b1f4d5" class="outline-3">
|
||||
<h3 id="org1b1f4d5"><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-orgbfdc19e" class="outline-4">
|
||||
<h4 id="orgbfdc19e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org98dca21" class="outline-4">
|
||||
<h4 id="org98dca21"><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-orgb773849" class="outline-4">
|
||||
<h4 id="orgb773849"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb6da1bb" class="outline-4">
|
||||
<h4 id="orgb6da1bb"><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-orgdb2ac06" class="outline-4">
|
||||
<h4 id="orgdb2ac06"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgd3b64dc" class="outline-4">
|
||||
<h4 id="orgd3b64dc"><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="#orgde7f49d">3.2</a>.
|
||||
See section <a href="#org6ef7a65">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgde7f49d">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgb886f42">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org963aca9">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgb886f42">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="#orgafe358c">5</a>.
|
||||
See section <a href="#orge7a4ea2">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="#orgafe358c">5</a>.
|
||||
the current coordinates. See section <a href="#orge7a4ea2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e1589b" class="outline-2">
|
||||
<h2 id="org0e1589b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org7d5daad" class="outline-2">
|
||||
<h2 id="org7d5daad"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2ae56f7" class="outline-3">
|
||||
<h3 id="org2ae56f7"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3df02ae" class="outline-3">
|
||||
<h3 id="org3df02ae"><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-orgde7f49d" class="outline-3">
|
||||
<h3 id="orgde7f49d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org6ef7a65" class="outline-3">
|
||||
<h3 id="org6ef7a65"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org2785bb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org191ec5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb886f42" class="outline-3">
|
||||
<h3 id="orgb886f42"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org963aca9" class="outline-3">
|
||||
<h3 id="org963aca9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgccaaf33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5dc1c03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9be033" class="outline-2">
|
||||
<h2 id="orgb9be033"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org841556c" class="outline-2">
|
||||
<h2 id="org841556c"><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-org35ab451" class="outline-3">
|
||||
<h3 id="org35ab451"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org907b363" class="outline-3">
|
||||
<h3 id="org907b363"><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="org3806e69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org103246e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5acf1c5" class="outline-3">
|
||||
<h3 id="org5acf1c5"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org74dbf65" class="outline-3">
|
||||
<h3 id="org74dbf65"><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="org105e38a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd12de5b" 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-orgafe358c" class="outline-2">
|
||||
<h2 id="orgafe358c"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orge7a4ea2" class="outline-2">
|
||||
<h2 id="orge7a4ea2"><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-org75def48" class="outline-3">
|
||||
<h3 id="org75def48"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org270f9fa" class="outline-3">
|
||||
<h3 id="org270f9fa"><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-orgef257f0" class="outline-4">
|
||||
<h4 id="orgef257f0"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgacec904" class="outline-4">
|
||||
<h4 id="orgacec904"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org7150857" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga89288c" 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-org740b478" class="outline-4">
|
||||
<h4 id="org740b478"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgc069d07" class="outline-4">
|
||||
<h4 id="orgc069d07"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org914cf0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa9e79b" 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-org28fdd20" class="outline-4">
|
||||
<h4 id="org28fdd20"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgda107b5" class="outline-4">
|
||||
<h4 id="orgda107b5"><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-org272b484" class="outline-3">
|
||||
<h3 id="org272b484"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgf72ec44" class="outline-3">
|
||||
<h3 id="orgf72ec44"><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-org53a5cc0" class="outline-4">
|
||||
<h4 id="org53a5cc0"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orga766311" class="outline-4">
|
||||
<h4 id="orga766311"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgc3e889e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4ac370" 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-org52f1bd4" class="outline-4">
|
||||
<h4 id="org52f1bd4"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5501cf9" class="outline-4">
|
||||
<h4 id="org5501cf9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orge7ccf82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44185da" 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-org4438cec" class="outline-4">
|
||||
<h4 id="org4438cec"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org27f853d" class="outline-4">
|
||||
<h4 id="org27f853d"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org8c86017">-</a></li>
|
||||
<li><a href="#org80e7a69">1. Data types</a>
|
||||
<li><a href="#orgc2e12a2">-</a></li>
|
||||
<li><a href="#orgdf5d07f">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgbac82b5">1.1. Vector</a></li>
|
||||
<li><a href="#org43613e6">1.2. Matrix</a></li>
|
||||
<li><a href="#org4496232">1.3. Tensor</a></li>
|
||||
<li><a href="#org8ed7e10">1.4. Reshaping</a>
|
||||
<li><a href="#org5eb753e">1.1. Vector</a></li>
|
||||
<li><a href="#org37a5c4c">1.2. Matrix</a></li>
|
||||
<li><a href="#orgebeae62">1.3. Tensor</a></li>
|
||||
<li><a href="#org945206a">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org1feac01">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org34cdd19">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgca11ed1">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd301dfa">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgbbee8e3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org4d15d53">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgacfe83f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga4caa30">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org68fd92d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org61983b0">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8a85782">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgbe2b35e">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org149cec6">1.5. Access macros</a></li>
|
||||
<li><a href="#org31eb54b">1.6. Set all elements</a>
|
||||
<li><a href="#org66dc0a2">1.5. Access macros</a></li>
|
||||
<li><a href="#org4457d39">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7f2490">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgee1d8d4">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org3c27b04">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgb01cbed">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge551087">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga1bfdf0">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org769eccf">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9c17893">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37bb9da">2. Matrix operations</a>
|
||||
<li><a href="#orga977638">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orga87c538">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org16c1c46">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc616abf">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org29362a0">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orge2646a9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgbdec448">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4b985d5">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org14fcafc">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c86017" class="outline-2">
|
||||
<h2 id="org8c86017">-</h2>
|
||||
<div class="outline-text-2" id="text-org8c86017">
|
||||
<div id="outline-container-orgc2e12a2" class="outline-2">
|
||||
<h2 id="orgc2e12a2">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc2e12a2">
|
||||
<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-org80e7a69" class="outline-2">
|
||||
<h2 id="org80e7a69"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgdf5d07f" class="outline-2">
|
||||
<h2 id="orgdf5d07f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgbac82b5" class="outline-3">
|
||||
<h3 id="orgbac82b5"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org5eb753e" class="outline-3">
|
||||
<h3 id="org5eb753e"><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-org43613e6" class="outline-3">
|
||||
<h3 id="org43613e6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org37a5c4c" class="outline-3">
|
||||
<h3 id="org37a5c4c"><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-org4496232" class="outline-3">
|
||||
<h3 id="org4496232"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgebeae62" class="outline-3">
|
||||
<h3 id="orgebeae62"><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-org8ed7e10" class="outline-3">
|
||||
<h3 id="org8ed7e10"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org945206a" class="outline-3">
|
||||
<h3 id="org945206a"><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-org1feac01" class="outline-4">
|
||||
<h4 id="org1feac01"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgacfe83f" class="outline-4">
|
||||
<h4 id="orgacfe83f"><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-org34cdd19" class="outline-4">
|
||||
<h4 id="org34cdd19"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga4caa30" class="outline-4">
|
||||
<h4 id="orga4caa30"><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-orgca11ed1" class="outline-4">
|
||||
<h4 id="orgca11ed1"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org68fd92d" class="outline-4">
|
||||
<h4 id="org68fd92d"><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-orgd301dfa" class="outline-4">
|
||||
<h4 id="orgd301dfa"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org61983b0" class="outline-4">
|
||||
<h4 id="org61983b0"><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-orgbbee8e3" class="outline-4">
|
||||
<h4 id="orgbbee8e3"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org8a85782" class="outline-4">
|
||||
<h4 id="org8a85782"><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-org4d15d53" class="outline-4">
|
||||
<h4 id="org4d15d53"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgbe2b35e" class="outline-4">
|
||||
<h4 id="orgbe2b35e"><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-org149cec6" class="outline-3">
|
||||
<h3 id="org149cec6"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org66dc0a2" class="outline-3">
|
||||
<h3 id="org66dc0a2"><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-org31eb54b" class="outline-3">
|
||||
<h3 id="org31eb54b"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org4457d39" class="outline-3">
|
||||
<h3 id="org4457d39"><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-orgc7f2490" class="outline-4">
|
||||
<h4 id="orgc7f2490"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgb01cbed" class="outline-4">
|
||||
<h4 id="orgb01cbed"><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-orgee1d8d4" class="outline-4">
|
||||
<h4 id="orgee1d8d4"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orge551087" class="outline-4">
|
||||
<h4 id="orge551087"><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-org3c27b04" class="outline-4">
|
||||
<h4 id="org3c27b04"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orga1bfdf0" class="outline-4">
|
||||
<h4 id="orga1bfdf0"><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-org769eccf" class="outline-3">
|
||||
<h3 id="org769eccf"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org9c17893" class="outline-3">
|
||||
<h3 id="org9c17893"><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-org37bb9da" class="outline-2">
|
||||
<h2 id="org37bb9da"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga977638" class="outline-2">
|
||||
<h2 id="orga977638"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga87c538" class="outline-3">
|
||||
<h3 id="orga87c538"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orge2646a9" class="outline-3">
|
||||
<h3 id="orge2646a9"><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="org7af60a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6704d66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c1c46" class="outline-3">
|
||||
<h3 id="org16c1c46"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgbdec448" class="outline-3">
|
||||
<h3 id="orgbdec448"><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="org72f3bf4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb98a65e" 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-orgc616abf" class="outline-3">
|
||||
<h3 id="orgc616abf"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org4b985d5" class="outline-3">
|
||||
<h3 id="org4b985d5"><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="org89c162b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8afd4c8" 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-org29362a0" class="outline-3">
|
||||
<h3 id="org29362a0"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org14fcafc" class="outline-3">
|
||||
<h3 id="org14fcafc"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org61d70dc">1. Context handling</a>
|
||||
<li><a href="#orgf89aeed">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc924f12">1.1. Data structure</a></li>
|
||||
<li><a href="#org3c53873">1.2. Creation</a></li>
|
||||
<li><a href="#org0fa0bfd">1.3. Locking</a></li>
|
||||
<li><a href="#orga318436">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org909d7da">1.5. Destroy</a></li>
|
||||
<li><a href="#org2830f90">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd41b07a">1.2. Creation</a></li>
|
||||
<li><a href="#org1323770">1.3. Locking</a></li>
|
||||
<li><a href="#org54adfab">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7b00e10">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61d70dc" class="outline-2">
|
||||
<h2 id="org61d70dc"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgf89aeed" class="outline-2">
|
||||
<h2 id="orgf89aeed"><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="orgb6c49b3"><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="orgb7a2c0f"><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-orgc924f12" class="outline-3">
|
||||
<h3 id="orgc924f12"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2830f90" class="outline-3">
|
||||
<h3 id="org2830f90"><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="#org3c53873"><code>qmckl_context_create</code></a> <a href="#org909d7da"><code>qmckl_context_destroy</code></a> and <a href="#orga318436"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgd41b07a"><code>qmckl_context_create</code></a> <a href="#org7b00e10"><code>qmckl_context_destroy</code></a> and <a href="#org54adfab"><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-org3c53873" class="outline-3">
|
||||
<h3 id="org3c53873"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgd41b07a" class="outline-3">
|
||||
<h3 id="orgd41b07a"><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-org0fa0bfd" class="outline-3">
|
||||
<h3 id="org0fa0bfd"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org1323770" class="outline-3">
|
||||
<h3 id="org1323770"><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-orga318436" class="outline-3">
|
||||
<h3 id="orga318436"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org54adfab" class="outline-3">
|
||||
<h3 id="org54adfab"><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-org909d7da" class="outline-3">
|
||||
<h3 id="org909d7da"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org7b00e10" class="outline-3">
|
||||
<h3 id="org7b00e10"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org6d8b3a3">1. Context</a>
|
||||
<li><a href="#org224b74a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2bd580d">1.1. Data structure</a></li>
|
||||
<li><a href="#orge44c940">1.2. Access functions</a></li>
|
||||
<li><a href="#org600a745">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org900bc67">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org205ef0f">1.5. Test</a></li>
|
||||
<li><a href="#orgc7aa0d7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf3c1b14">1.2. Access functions</a></li>
|
||||
<li><a href="#org3177267">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga6aadac">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga340788">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga48007c">2. Computation</a>
|
||||
<li><a href="#orgfd345b1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb34b487">2.1. Determinant matrix</a>
|
||||
<li><a href="#org72e0edf">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org419f5bf">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd6fca7a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org52eb3db">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgefd2e4a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org52972d8">2.1.5. Test</a></li>
|
||||
<li><a href="#org135a57e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf9b83c1">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga1b6bf8">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org88451a5">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orge91a063">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39cdea4">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org2f0ba3c">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org344b822">2.2.1. Get</a></li>
|
||||
<li><a href="#org404ff07">2.2.2. Provide</a></li>
|
||||
<li><a href="#org835eabd">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfe03bb0">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org364448e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbc94b89">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8249049">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org9c17457">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-org6d8b3a3" class="outline-2">
|
||||
<h2 id="org6d8b3a3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org224b74a" class="outline-2">
|
||||
<h2 id="org224b74a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bd580d" class="outline-3">
|
||||
<h3 id="org2bd580d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc7aa0d7" class="outline-3">
|
||||
<h3 id="orgc7aa0d7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge44c940" class="outline-3">
|
||||
<h3 id="orge44c940"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf3c1b14" class="outline-3">
|
||||
<h3 id="orgf3c1b14"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org600a745" class="outline-3">
|
||||
<h3 id="org600a745"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3177267" class="outline-3">
|
||||
<h3 id="org3177267"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org900bc67" class="outline-3">
|
||||
<h3 id="org900bc67"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orga6aadac" class="outline-3">
|
||||
<h3 id="orga6aadac"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org205ef0f" class="outline-3">
|
||||
<h3 id="org205ef0f"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga340788" class="outline-3">
|
||||
<h3 id="orga340788"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga48007c" class="outline-2">
|
||||
<h2 id="orga48007c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfd345b1" class="outline-2">
|
||||
<h2 id="orgfd345b1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb34b487" class="outline-3">
|
||||
<h3 id="orgb34b487"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org72e0edf" class="outline-3">
|
||||
<h3 id="org72e0edf"><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-org419f5bf" class="outline-4">
|
||||
<h4 id="org419f5bf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org135a57e" class="outline-4">
|
||||
<h4 id="org135a57e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6fca7a" class="outline-4">
|
||||
<h4 id="orgd6fca7a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf9b83c1" class="outline-4">
|
||||
<h4 id="orgf9b83c1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52eb3db" class="outline-4">
|
||||
<h4 id="org52eb3db"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga1b6bf8" class="outline-4">
|
||||
<h4 id="orga1b6bf8"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8add9a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f027f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefd2e4a" class="outline-4">
|
||||
<h4 id="orgefd2e4a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org88451a5" class="outline-4">
|
||||
<h4 id="org88451a5"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org79af0c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5de8cbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52972d8" class="outline-4">
|
||||
<h4 id="org52972d8"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orge91a063" class="outline-4">
|
||||
<h4 id="orge91a063"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39cdea4" class="outline-3">
|
||||
<h3 id="org39cdea4"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org2f0ba3c" class="outline-3">
|
||||
<h3 id="org2f0ba3c"><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-org344b822" class="outline-4">
|
||||
<h4 id="org344b822"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org364448e" class="outline-4">
|
||||
<h4 id="org364448e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org404ff07" class="outline-4">
|
||||
<h4 id="org404ff07"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbc94b89" class="outline-4">
|
||||
<h4 id="orgbc94b89"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org835eabd" class="outline-4">
|
||||
<h4 id="org835eabd"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8249049" class="outline-4">
|
||||
<h4 id="org8249049"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf65d2a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e543f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe03bb0" class="outline-4">
|
||||
<h4 id="orgfe03bb0"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org9c17457" class="outline-4">
|
||||
<h4 id="org9c17457"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org5c0ddc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbab6545" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#orgbc3e4e2">1. Squared distance</a>
|
||||
<li><a href="#org50499b0">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga0cced4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org1ee787e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd93596">1.1.1. Performance</a></li>
|
||||
<li><a href="#org85c39b3">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d3688f">2. Distance</a>
|
||||
<li><a href="#org7ff6993">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd510d4c">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org80e7d3a">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org63b7dfa">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfbdcf07">2.1.2. C header</a></li>
|
||||
<li><a href="#org3df5e4d">2.1.3. Source</a></li>
|
||||
<li><a href="#org0e96d58">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8d491e0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb3a498c">2.1.2. C header</a></li>
|
||||
<li><a href="#org4890f18">2.1.3. Source</a></li>
|
||||
<li><a href="#org3b9ffdf">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd443ba">3. Rescaled Distance</a>
|
||||
<li><a href="#orge1abfb5">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org132ca2e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4159992">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org317a8ac">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf03108f">3.1.2. C header</a></li>
|
||||
<li><a href="#org2a1edcc">3.1.3. Source</a></li>
|
||||
<li><a href="#org13e18ad">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgeb13b98">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga2af0ba">3.1.2. C header</a></li>
|
||||
<li><a href="#org0e28f7e">3.1.3. Source</a></li>
|
||||
<li><a href="#org9bbd6da">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c6a39b">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org3947d31">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org32c3987">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgefdbcd8">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc3e4e2" class="outline-2">
|
||||
<h2 id="orgbc3e4e2"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org50499b0" class="outline-2">
|
||||
<h2 id="org50499b0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga0cced4" class="outline-3">
|
||||
<h3 id="orga0cced4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org1ee787e" class="outline-3">
|
||||
<h3 id="org1ee787e"><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="org5df524d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04ba4d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd93596" class="outline-4">
|
||||
<h4 id="orgfd93596"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org85c39b3" class="outline-4">
|
||||
<h4 id="org85c39b3"><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-org7d3688f" class="outline-2">
|
||||
<h2 id="org7d3688f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org7ff6993" class="outline-2">
|
||||
<h2 id="org7ff6993"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd510d4c" class="outline-3">
|
||||
<h3 id="orgd510d4c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org80e7d3a" class="outline-3">
|
||||
<h3 id="org80e7d3a"><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="org81e190c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0d195a" 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-org63b7dfa" class="outline-4">
|
||||
<h4 id="org63b7dfa"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8d491e0" class="outline-4">
|
||||
<h4 id="org8d491e0"><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-orgfbdcf07" class="outline-4">
|
||||
<h4 id="orgfbdcf07"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb3a498c" class="outline-4">
|
||||
<h4 id="orgb3a498c"><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-org3df5e4d" class="outline-4">
|
||||
<h4 id="org3df5e4d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4890f18" class="outline-4">
|
||||
<h4 id="org4890f18"><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-org0e96d58" class="outline-4">
|
||||
<h4 id="org0e96d58"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3b9ffdf" class="outline-4">
|
||||
<h4 id="org3b9ffdf"><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-orgcd443ba" class="outline-2">
|
||||
<h2 id="orgcd443ba"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orge1abfb5" class="outline-2">
|
||||
<h2 id="orge1abfb5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org132ca2e" class="outline-3">
|
||||
<h3 id="org132ca2e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org4159992" class="outline-3">
|
||||
<h3 id="org4159992"><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="org6c012e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0200e5f" 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-org317a8ac" class="outline-4">
|
||||
<h4 id="org317a8ac"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgeb13b98" class="outline-4">
|
||||
<h4 id="orgeb13b98"><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-orgf03108f" class="outline-4">
|
||||
<h4 id="orgf03108f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga2af0ba" class="outline-4">
|
||||
<h4 id="orga2af0ba"><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-org2a1edcc" class="outline-4">
|
||||
<h4 id="org2a1edcc"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0e28f7e" class="outline-4">
|
||||
<h4 id="org0e28f7e"><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-org13e18ad" class="outline-4">
|
||||
<h4 id="org13e18ad"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9bbd6da" class="outline-4">
|
||||
<h4 id="org9bbd6da"><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-org0c6a39b" class="outline-2">
|
||||
<h2 id="org0c6a39b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org3947d31" class="outline-2">
|
||||
<h2 id="org3947d31"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org32c3987" class="outline-3">
|
||||
<h3 id="org32c3987"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgefdbcd8" class="outline-3">
|
||||
<h3 id="orgefdbcd8"><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="org14fa0f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02ab3d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#orga1f431e">1. Context</a>
|
||||
<li><a href="#orgc921f70">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge64387a">1.1. Data structure</a></li>
|
||||
<li><a href="#org912a646">1.2. Access functions</a>
|
||||
<li><a href="#org439b44b">1.1. Data structure</a></li>
|
||||
<li><a href="#org74800a7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga8205aa">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org6908721">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org479ba5c">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org7bee95b">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org80c27ab">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org52a91a9">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd85410e">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgc632147">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5c6c67">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org648f2d8">1.4. Test</a></li>
|
||||
<li><a href="#orgbb246af">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9cab44d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8e8ded">2. Computation</a>
|
||||
<li><a href="#orgc232a0d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9ef4504">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org21db0ea">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5f1cfce">2.1.1. Get</a></li>
|
||||
<li><a href="#org22305d9">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0d7954b">2.1.3. Test</a></li>
|
||||
<li><a href="#orgceca405">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc342a8e">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc9d81e6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16dd952">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org0a6d220">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8f7458">2.2.1. Get</a></li>
|
||||
<li><a href="#org6e055f4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc46a4e2">2.2.3. Test</a></li>
|
||||
<li><a href="#orge8e1406">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf4eac43">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8e2c419">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1d5399">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#org532d24d">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org09bb289">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf092b59">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2fc392b">2.3.3. Test</a></li>
|
||||
<li><a href="#org577513c">2.3.1. Get</a></li>
|
||||
<li><a href="#org1220d0a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org199aa03">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3b7edc">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orga457deb">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org696d647">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf44abe9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9368ebb">2.4.3. Test</a></li>
|
||||
<li><a href="#orgdf6e7f8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb7e4ecc">2.4.2. Compute</a></li>
|
||||
<li><a href="#orge6f2dd5">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga911017">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgb8a0625">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgef79846">2.5.1. Get</a></li>
|
||||
<li><a href="#org31c551c">2.5.2. Compute</a></li>
|
||||
<li><a href="#org940d190">2.5.3. Test</a></li>
|
||||
<li><a href="#org358cd70">2.5.1. Get</a></li>
|
||||
<li><a href="#org92ae061">2.5.2. Compute</a></li>
|
||||
<li><a href="#org87770af">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea4881e">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgc198d6a">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9d1fa0c">2.6.1. Get</a></li>
|
||||
<li><a href="#org2b8b95c">2.6.2. Compute</a></li>
|
||||
<li><a href="#org5aee1d5">2.6.3. Test</a></li>
|
||||
<li><a href="#orgd607bd7">2.6.1. Get</a></li>
|
||||
<li><a href="#org71cbc96">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge1f3889">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04f6fb3">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org947327b">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdff623">2.7.1. Get</a></li>
|
||||
<li><a href="#orgd298465">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgc4d1e6f">2.7.3. Test</a></li>
|
||||
<li><a href="#org58f2157">2.7.1. Get</a></li>
|
||||
<li><a href="#orgb2b00f6">2.7.2. Compute</a></li>
|
||||
<li><a href="#org14deb4e">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c66bec">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgf7dfbc7">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org5aedc7a">2.8.1. Get</a></li>
|
||||
<li><a href="#org0302d1d">2.8.2. Compute</a></li>
|
||||
<li><a href="#org2fa3f74">2.8.3. Test</a></li>
|
||||
<li><a href="#org76a6bb9">2.8.1. Get</a></li>
|
||||
<li><a href="#orgda10ef6">2.8.2. Compute</a></li>
|
||||
<li><a href="#orga7417ea">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9710e5">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgde2cb77">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1f431e" class="outline-2">
|
||||
<h2 id="orga1f431e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc921f70" class="outline-2">
|
||||
<h2 id="orgc921f70"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -615,8 +615,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge64387a" class="outline-3">
|
||||
<h3 id="orge64387a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org439b44b" class="outline-3">
|
||||
<h3 id="org439b44b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -699,8 +699,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org912a646" class="outline-3">
|
||||
<h3 id="org912a646"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org74800a7" class="outline-3">
|
||||
<h3 id="org74800a7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -712,12 +712,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8205aa" class="outline-4">
|
||||
<h4 id="orga8205aa"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org80c27ab" class="outline-4">
|
||||
<h4 id="org80c27ab"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6908721" class="outline-4">
|
||||
<h4 id="org6908721"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org52a91a9" class="outline-4">
|
||||
<h4 id="org52a91a9"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -726,12 +726,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org479ba5c" class="outline-4">
|
||||
<h4 id="org479ba5c"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgd85410e" class="outline-4">
|
||||
<h4 id="orgd85410e"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bee95b" class="outline-4">
|
||||
<h4 id="org7bee95b"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgc632147" class="outline-4">
|
||||
<h4 id="orgc632147"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -781,8 +781,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5c6c67" class="outline-3">
|
||||
<h3 id="orgd5c6c67"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbb246af" class="outline-3">
|
||||
<h3 id="orgbb246af"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -862,8 +862,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org648f2d8" class="outline-3">
|
||||
<h3 id="org648f2d8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9cab44d" class="outline-3">
|
||||
<h3 id="org9cab44d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -968,8 +968,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8e8ded" class="outline-2">
|
||||
<h2 id="orgc8e8ded"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc232a0d" class="outline-2">
|
||||
<h2 id="orgc232a0d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -982,12 +982,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ef4504" class="outline-3">
|
||||
<h3 id="org9ef4504"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org21db0ea" class="outline-3">
|
||||
<h3 id="org21db0ea"><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-org5f1cfce" class="outline-4">
|
||||
<h4 id="org5f1cfce"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgceca405" class="outline-4">
|
||||
<h4 id="orgceca405"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -996,10 +996,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22305d9" class="outline-4">
|
||||
<h4 id="org22305d9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc342a8e" class="outline-4">
|
||||
<h4 id="orgc342a8e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5b76169" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21f59a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1104,8 +1104,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d7954b" class="outline-4">
|
||||
<h4 id="org0d7954b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc9d81e6" class="outline-4">
|
||||
<h4 id="orgc9d81e6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1139,8 +1139,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16dd952" class="outline-3">
|
||||
<h3 id="org16dd952"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org0a6d220" class="outline-3">
|
||||
<h3 id="org0a6d220"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1158,8 +1158,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8f7458" class="outline-4">
|
||||
<h4 id="orgd8f7458"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge8e1406" class="outline-4">
|
||||
<h4 id="orge8e1406"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1168,10 +1168,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e055f4" class="outline-4">
|
||||
<h4 id="org6e055f4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf4eac43" class="outline-4">
|
||||
<h4 id="orgf4eac43"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org40fe62b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org192a616" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1284,8 +1284,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc46a4e2" class="outline-4">
|
||||
<h4 id="orgc46a4e2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8e2c419" class="outline-4">
|
||||
<h4 id="org8e2c419"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1319,8 +1319,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1d5399" class="outline-3">
|
||||
<h3 id="orgf1d5399"><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-org532d24d" class="outline-3">
|
||||
<h3 id="org532d24d"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1332,8 +1332,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09bb289" class="outline-4">
|
||||
<h4 id="org09bb289"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org577513c" class="outline-4">
|
||||
<h4 id="org577513c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1342,10 +1342,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf092b59" class="outline-4">
|
||||
<h4 id="orgf092b59"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1220d0a" class="outline-4">
|
||||
<h4 id="org1220d0a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org514af2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4ebefd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1458,8 +1458,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fc392b" class="outline-4">
|
||||
<h4 id="org2fc392b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org199aa03" class="outline-4">
|
||||
<h4 id="org199aa03"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1494,8 +1494,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3b7edc" class="outline-3">
|
||||
<h3 id="orgc3b7edc"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orga457deb" class="outline-3">
|
||||
<h3 id="orga457deb"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1513,8 +1513,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org696d647" class="outline-4">
|
||||
<h4 id="org696d647"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf6e7f8" class="outline-4">
|
||||
<h4 id="orgdf6e7f8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1523,10 +1523,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf44abe9" class="outline-4">
|
||||
<h4 id="orgf44abe9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb7e4ecc" class="outline-4">
|
||||
<h4 id="orgb7e4ecc"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgb5c9e85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d4105c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9368ebb" class="outline-4">
|
||||
<h4 id="org9368ebb"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orge6f2dd5" class="outline-4">
|
||||
<h4 id="orge6f2dd5"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1655,12 +1655,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga911017" class="outline-3">
|
||||
<h3 id="orga911017"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgb8a0625" class="outline-3">
|
||||
<h3 id="orgb8a0625"><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-orgef79846" class="outline-4">
|
||||
<h4 id="orgef79846"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org358cd70" class="outline-4">
|
||||
<h4 id="org358cd70"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1669,10 +1669,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31c551c" class="outline-4">
|
||||
<h4 id="org31c551c"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org92ae061" class="outline-4">
|
||||
<h4 id="org92ae061"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org2e0114b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9284f08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1797,8 +1797,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org940d190" class="outline-4">
|
||||
<h4 id="org940d190"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org87770af" class="outline-4">
|
||||
<h4 id="org87770af"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1846,8 +1846,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea4881e" class="outline-3">
|
||||
<h3 id="orgea4881e"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgc198d6a" class="outline-3">
|
||||
<h3 id="orgc198d6a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1865,8 +1865,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d1fa0c" class="outline-4">
|
||||
<h4 id="org9d1fa0c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgd607bd7" class="outline-4">
|
||||
<h4 id="orgd607bd7"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1876,10 +1876,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2b8b95c" class="outline-4">
|
||||
<h4 id="org2b8b95c"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org71cbc96" class="outline-4">
|
||||
<h4 id="org71cbc96"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org631ec25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd74f598" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2019,8 +2019,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aee1d5" class="outline-4">
|
||||
<h4 id="org5aee1d5"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orge1f3889" class="outline-4">
|
||||
<h4 id="orge1f3889"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2058,8 +2058,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04f6fb3" class="outline-3">
|
||||
<h3 id="org04f6fb3"><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-org947327b" class="outline-3">
|
||||
<h3 id="org947327b"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2071,8 +2071,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdff623" class="outline-4">
|
||||
<h4 id="orgcdff623"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org58f2157" class="outline-4">
|
||||
<h4 id="org58f2157"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2081,10 +2081,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd298465" class="outline-4">
|
||||
<h4 id="orgd298465"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb2b00f6" class="outline-4">
|
||||
<h4 id="orgb2b00f6"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org20f726a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f83b25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2225,8 +2225,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4d1e6f" class="outline-4">
|
||||
<h4 id="orgc4d1e6f"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org14deb4e" class="outline-4">
|
||||
<h4 id="org14deb4e"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2269,8 +2269,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c66bec" class="outline-3">
|
||||
<h3 id="org3c66bec"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgf7dfbc7" class="outline-3">
|
||||
<h3 id="orgf7dfbc7"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2288,8 +2288,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aedc7a" class="outline-4">
|
||||
<h4 id="org5aedc7a"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org76a6bb9" class="outline-4">
|
||||
<h4 id="org76a6bb9"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -2298,10 +2298,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0302d1d" class="outline-4">
|
||||
<h4 id="org0302d1d"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgda10ef6" class="outline-4">
|
||||
<h4 id="orgda10ef6"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org9bb29d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5cad270" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2435,8 +2435,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fa3f74" class="outline-4">
|
||||
<h4 id="org2fa3f74"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orga7417ea" class="outline-4">
|
||||
<h4 id="orga7417ea"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -2449,14 +2449,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9710e5" class="outline-3">
|
||||
<h3 id="orge9710e5"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgde2cb77" class="outline-3">
|
||||
<h3 id="orgde2cb77"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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>
|
||||
@ -311,24 +311,24 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7f76e45">-</a></li>
|
||||
<li><a href="#org6a6e8d7">1. Decoding errors</a></li>
|
||||
<li><a href="#org2577de6">2. Data structure in context</a></li>
|
||||
<li><a href="#orge3428d0">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc0e4115">4. Get the error</a></li>
|
||||
<li><a href="#orgc26d165">5. Failing</a></li>
|
||||
<li><a href="#org6da781c">6. Last error</a>
|
||||
<li><a href="#orgb5d693c">-</a></li>
|
||||
<li><a href="#org482201b">1. Decoding errors</a></li>
|
||||
<li><a href="#org8edb8f0">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd2110a9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org82977cb">4. Get the error</a></li>
|
||||
<li><a href="#org465b897">5. Failing</a></li>
|
||||
<li><a href="#org0d94e72">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgf643c86">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgbfaeedf">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f76e45" class="outline-2">
|
||||
<h2 id="org7f76e45">-</h2>
|
||||
<div class="outline-text-2" id="text-org7f76e45">
|
||||
<div id="outline-container-orgb5d693c" class="outline-2">
|
||||
<h2 id="orgb5d693c">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb5d693c">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -339,7 +339,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org38b8b9e"><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="org0ebc9a3"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -356,7 +356,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgf488511" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02bc5eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -564,8 +564,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a6e8d7" class="outline-2">
|
||||
<h2 id="org6a6e8d7"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org482201b" class="outline-2">
|
||||
<h2 id="org482201b"><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
|
||||
@ -583,8 +583,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2577de6" class="outline-2">
|
||||
<h2 id="org2577de6"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8edb8f0" class="outline-2">
|
||||
<h2 id="org8edb8f0"><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
|
||||
@ -607,8 +607,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3428d0" class="outline-2">
|
||||
<h2 id="orge3428d0"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgd2110a9" class="outline-2">
|
||||
<h2 id="orgd2110a9"><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>.
|
||||
@ -627,8 +627,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc0e4115" class="outline-2">
|
||||
<h2 id="orgc0e4115"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org82977cb" class="outline-2">
|
||||
<h2 id="org82977cb"><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
|
||||
@ -647,8 +647,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc26d165" class="outline-2">
|
||||
<h2 id="orgc26d165"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org465b897" class="outline-2">
|
||||
<h2 id="org465b897"><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
|
||||
@ -685,8 +685,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6da781c" class="outline-2">
|
||||
<h2 id="org6da781c"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org0d94e72" class="outline-2">
|
||||
<h2 id="org0d94e72"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -698,14 +698,14 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf643c86" class="outline-3">
|
||||
<h3 id="orgf643c86"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgbfaeedf" class="outline-3">
|
||||
<h3 id="orgbfaeedf"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org775f3ce">1. Python</a>
|
||||
<li><a href="#org9a8059d">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org2a8a25d">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgad0ce7a">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2737ff8">2. Fortran</a>
|
||||
<li><a href="#orgd9c7386">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org824718e">2.1. Checking errors</a></li>
|
||||
<li><a href="#org4c10e41">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org9d3d30a">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8875f5a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org775f3ce" class="outline-2">
|
||||
<h2 id="org775f3ce"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org9a8059d" class="outline-2">
|
||||
<h2 id="org9a8059d"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2a8a25d" class="outline-3">
|
||||
<h3 id="org2a8a25d"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgad0ce7a" class="outline-3">
|
||||
<h3 id="orgad0ce7a"><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-org2737ff8" class="outline-2">
|
||||
<h2 id="org2737ff8"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgd9c7386" class="outline-2">
|
||||
<h2 id="orgd9c7386"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org824718e" class="outline-3">
|
||||
<h3 id="org824718e"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org9d3d30a" class="outline-3">
|
||||
<h3 id="org9d3d30a"><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="org8e77f25"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgd4e5fcf"><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-org4c10e41" class="outline-3">
|
||||
<h3 id="org4c10e41"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org8875f5a" class="outline-3">
|
||||
<h3 id="org8875f5a"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:44 -->
|
||||
<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="#orgf8ab0a6">1. Introduction</a></li>
|
||||
<li><a href="#org2ab5b0f">2. Context</a>
|
||||
<li><a href="#org3afd88c">1. Introduction</a></li>
|
||||
<li><a href="#orge187fdf">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2a31991">2.1. Data structure</a></li>
|
||||
<li><a href="#org4a18f95">2.2. Access functions</a></li>
|
||||
<li><a href="#org2c15af0">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org55dd4d8">2.4. Test</a></li>
|
||||
<li><a href="#orgf2e88b2">2.1. Data structure</a></li>
|
||||
<li><a href="#org4421665">2.2. Access functions</a></li>
|
||||
<li><a href="#org99b634a">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org2ed9630">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9707411">3. Computation</a>
|
||||
<li><a href="#org7736ec5">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org147d7a6">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgfd671d4">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org18c1b30">3.1.1. Get</a></li>
|
||||
<li><a href="#org562a3bd">3.1.2. Compute</a></li>
|
||||
<li><a href="#org9f77b95">3.1.3. Test</a></li>
|
||||
<li><a href="#org3edfe94">3.1.1. Get</a></li>
|
||||
<li><a href="#org37a9168">3.1.2. Compute</a></li>
|
||||
<li><a href="#org2c4b87c">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda17a2e">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org3abd10e">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe7e4fe">3.2.1. Get</a></li>
|
||||
<li><a href="#org15ecaa8">3.2.2. Compute</a></li>
|
||||
<li><a href="#org4c89d9a">3.2.3. Test</a></li>
|
||||
<li><a href="#orgf106a61">3.2.1. Get</a></li>
|
||||
<li><a href="#org6914b0f">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgbebc7c5">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6eabda2">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org513c2f9">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6a98409">3.3.1. Get</a></li>
|
||||
<li><a href="#org042fb1d">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgede7282">3.3.3. Test</a></li>
|
||||
<li><a href="#orgd83e65b">3.3.1. Get</a></li>
|
||||
<li><a href="#org5379d75">3.3.2. Compute</a></li>
|
||||
<li><a href="#org9d46ccb">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f8b97d">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org08670d6">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4638477">3.4.1. Get</a></li>
|
||||
<li><a href="#org44b96a9">3.4.2. Compute</a></li>
|
||||
<li><a href="#org68e1b3a">3.4.3. Test</a></li>
|
||||
<li><a href="#orgd6aff7b">3.4.1. Get</a></li>
|
||||
<li><a href="#orge1dfa88">3.4.2. Compute</a></li>
|
||||
<li><a href="#org3b1f6f9">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4716e6">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org70afcca">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org24bf733">3.5.1. Get</a></li>
|
||||
<li><a href="#org67b0dc8">3.5.2. Compute</a></li>
|
||||
<li><a href="#org5cbc94c">3.5.3. Test</a></li>
|
||||
<li><a href="#org87ccb6b">3.5.1. Get</a></li>
|
||||
<li><a href="#org17ad45c">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgc456aea">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefde9f7">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgbaf2c92">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org5fb155e">3.6.1. Get</a></li>
|
||||
<li><a href="#org56e8901">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgaa56bc5">3.6.3. Test</a></li>
|
||||
<li><a href="#org44b4ac0">3.6.1. Get</a></li>
|
||||
<li><a href="#orgece93bd">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgadb9fbc">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org229783f">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org982d851">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orga9def08">3.7.1. Get</a></li>
|
||||
<li><a href="#org55c6cd9">3.7.2. Compute</a></li>
|
||||
<li><a href="#org321f397">3.7.3. Test</a></li>
|
||||
<li><a href="#org0b571ac">3.7.1. Get</a></li>
|
||||
<li><a href="#org079e0d8">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgf767459">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org571cc40">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org2d7a0b3">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb55ff0">3.8.1. Get</a></li>
|
||||
<li><a href="#org8668a9e">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgbf92477">3.8.3. Test</a></li>
|
||||
<li><a href="#org8e59b10">3.8.1. Get</a></li>
|
||||
<li><a href="#org479d65a">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgd3bd3f9">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ddff02">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org18bd3a0">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org737e369">3.9.1. Get</a></li>
|
||||
<li><a href="#org2ae88c3">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgdb69b21">3.9.3. Test</a></li>
|
||||
<li><a href="#orgc4ad078">3.9.1. Get</a></li>
|
||||
<li><a href="#org4361d3b">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgc91cb54">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb92ea95">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org38c0d6c">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org38350ab">3.10.1. Get</a></li>
|
||||
<li><a href="#orgf5d667b">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org7f28e9d">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org5bfee28">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org1c4bf5b">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org734a608">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org3502582">3.10.7. Test</a></li>
|
||||
<li><a href="#orgafb5fc7">3.10.1. Get</a></li>
|
||||
<li><a href="#org2f92629">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgc549830">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org21061e6">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgea62dad">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org16f384f">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org6d3ab02">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd96b0a4">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org96a9c18">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge1a1a3c">3.11.1. Get</a></li>
|
||||
<li><a href="#org5823024">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org47bcda6">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgbb7ac7b">3.11.4. Test</a></li>
|
||||
<li><a href="#org0180d6c">3.11.1. Get</a></li>
|
||||
<li><a href="#org6c6d75c">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgcf442f7">3.11.3. Compute</a></li>
|
||||
<li><a href="#org63f08c1">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea796fc">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org322ba20">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9794d5">3.12.1. Get</a></li>
|
||||
<li><a href="#org726c13e">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org5e65683">3.12.3. Compute</a></li>
|
||||
<li><a href="#org9813145">3.12.4. Test</a></li>
|
||||
<li><a href="#orgea9871d">3.12.1. Get</a></li>
|
||||
<li><a href="#org3564e43">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org0c53c8a">3.12.3. Compute</a></li>
|
||||
<li><a href="#org0cf3fda">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-orgf8ab0a6" class="outline-2">
|
||||
<h2 id="orgf8ab0a6"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org3afd88c" class="outline-2">
|
||||
<h2 id="org3afd88c"><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-org2ab5b0f" class="outline-2">
|
||||
<h2 id="org2ab5b0f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge187fdf" class="outline-2">
|
||||
<h2 id="orge187fdf"><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="orgd9137a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c584b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -820,8 +820,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a31991" class="outline-3">
|
||||
<h3 id="org2a31991"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf2e88b2" class="outline-3">
|
||||
<h3 id="orgf2e88b2"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||
@ -912,8 +912,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a18f95" class="outline-3">
|
||||
<h3 id="org4a18f95"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4421665" class="outline-3">
|
||||
<h3 id="org4421665"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -933,8 +933,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c15af0" class="outline-3">
|
||||
<h3 id="org2c15af0"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org99b634a" class="outline-3">
|
||||
<h3 id="org99b634a"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -959,8 +959,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55dd4d8" class="outline-3">
|
||||
<h3 id="org55dd4d8"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org2ed9630" class="outline-3">
|
||||
<h3 id="org2ed9630"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1092,8 +1092,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9707411" class="outline-2">
|
||||
<h2 id="org9707411"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org7736ec5" class="outline-2">
|
||||
<h2 id="org7736ec5"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1106,8 +1106,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org147d7a6" class="outline-3">
|
||||
<h3 id="org147d7a6"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgfd671d4" class="outline-3">
|
||||
<h3 id="orgfd671d4"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1122,8 +1122,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18c1b30" class="outline-4">
|
||||
<h4 id="org18c1b30"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3edfe94" class="outline-4">
|
||||
<h4 id="org3edfe94"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1135,10 +1135,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org562a3bd" class="outline-4">
|
||||
<h4 id="org562a3bd"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org37a9168" class="outline-4">
|
||||
<h4 id="org37a9168"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org8700fe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f332a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1274,8 +1274,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f77b95" class="outline-4">
|
||||
<h4 id="org9f77b95"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2c4b87c" class="outline-4">
|
||||
<h4 id="org2c4b87c"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1326,8 +1326,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda17a2e" class="outline-3">
|
||||
<h3 id="orgda17a2e"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org3abd10e" class="outline-3">
|
||||
<h3 id="org3abd10e"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1342,8 +1342,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbe7e4fe" class="outline-4">
|
||||
<h4 id="orgbe7e4fe"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf106a61" class="outline-4">
|
||||
<h4 id="orgf106a61"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1355,10 +1355,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15ecaa8" class="outline-4">
|
||||
<h4 id="org15ecaa8"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org6914b0f" class="outline-4">
|
||||
<h4 id="org6914b0f"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgbf30466" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75627d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1585,8 +1585,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c89d9a" class="outline-4">
|
||||
<h4 id="org4c89d9a"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbebc7c5" class="outline-4">
|
||||
<h4 id="orgbebc7c5"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1604,8 +1604,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eabda2" class="outline-3">
|
||||
<h3 id="org6eabda2"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org513c2f9" class="outline-3">
|
||||
<h3 id="org513c2f9"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1620,8 +1620,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6a98409" class="outline-4">
|
||||
<h4 id="org6a98409"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd83e65b" class="outline-4">
|
||||
<h4 id="orgd83e65b"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1633,10 +1633,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org042fb1d" class="outline-4">
|
||||
<h4 id="org042fb1d"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org5379d75" class="outline-4">
|
||||
<h4 id="org5379d75"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgbc6523a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf5f34f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1998,8 +1998,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgede7282" class="outline-4">
|
||||
<h4 id="orgede7282"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9d46ccb" class="outline-4">
|
||||
<h4 id="org9d46ccb"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2020,8 +2020,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f8b97d" class="outline-3">
|
||||
<h3 id="org0f8b97d"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org08670d6" class="outline-3">
|
||||
<h3 id="org08670d6"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -2036,8 +2036,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4638477" class="outline-4">
|
||||
<h4 id="org4638477"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd6aff7b" class="outline-4">
|
||||
<h4 id="orgd6aff7b"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2049,10 +2049,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44b96a9" class="outline-4">
|
||||
<h4 id="org44b96a9"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge1dfa88" class="outline-4">
|
||||
<h4 id="orge1dfa88"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org024a71b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf16f6e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2305,8 +2305,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68e1b3a" class="outline-4">
|
||||
<h4 id="org68e1b3a"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org3b1f6f9" class="outline-4">
|
||||
<h4 id="org3b1f6f9"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2324,8 +2324,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4716e6" class="outline-3">
|
||||
<h3 id="orgc4716e6"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org70afcca" class="outline-3">
|
||||
<h3 id="org70afcca"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2338,8 +2338,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24bf733" class="outline-4">
|
||||
<h4 id="org24bf733"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org87ccb6b" class="outline-4">
|
||||
<h4 id="org87ccb6b"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2351,10 +2351,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67b0dc8" class="outline-4">
|
||||
<h4 id="org67b0dc8"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org17ad45c" class="outline-4">
|
||||
<h4 id="org17ad45c"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgf40365f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8201f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2559,8 +2559,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cbc94c" class="outline-4">
|
||||
<h4 id="org5cbc94c"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc456aea" class="outline-4">
|
||||
<h4 id="orgc456aea"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2582,8 +2582,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefde9f7" class="outline-3">
|
||||
<h3 id="orgefde9f7"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgbaf2c92" class="outline-3">
|
||||
<h3 id="orgbaf2c92"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2601,8 +2601,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fb155e" class="outline-4">
|
||||
<h4 id="org5fb155e"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org44b4ac0" class="outline-4">
|
||||
<h4 id="org44b4ac0"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2614,10 +2614,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56e8901" class="outline-4">
|
||||
<h4 id="org56e8901"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgece93bd" class="outline-4">
|
||||
<h4 id="orgece93bd"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org01d92a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2d810f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2946,8 +2946,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaa56bc5" class="outline-4">
|
||||
<h4 id="orgaa56bc5"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgadb9fbc" class="outline-4">
|
||||
<h4 id="orgadb9fbc"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2969,8 +2969,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org229783f" class="outline-3">
|
||||
<h3 id="org229783f"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org982d851" class="outline-3">
|
||||
<h3 id="org982d851"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2985,8 +2985,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga9def08" class="outline-4">
|
||||
<h4 id="orga9def08"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org0b571ac" class="outline-4">
|
||||
<h4 id="org0b571ac"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2998,10 +2998,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55c6cd9" class="outline-4">
|
||||
<h4 id="org55c6cd9"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org079e0d8" class="outline-4">
|
||||
<h4 id="org079e0d8"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orge96cbb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org255a3b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3179,8 +3179,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org321f397" class="outline-4">
|
||||
<h4 id="org321f397"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgf767459" class="outline-4">
|
||||
<h4 id="orgf767459"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3202,8 +3202,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org571cc40" class="outline-3">
|
||||
<h3 id="org571cc40"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org2d7a0b3" class="outline-3">
|
||||
<h3 id="org2d7a0b3"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -3221,8 +3221,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb55ff0" class="outline-4">
|
||||
<h4 id="orgbb55ff0"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org8e59b10" class="outline-4">
|
||||
<h4 id="org8e59b10"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3234,10 +3234,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8668a9e" class="outline-4">
|
||||
<h4 id="org8668a9e"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org479d65a" class="outline-4">
|
||||
<h4 id="org479d65a"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgd544feb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda6d473" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3454,8 +3454,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf92477" class="outline-4">
|
||||
<h4 id="orgbf92477"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgd3bd3f9" class="outline-4">
|
||||
<h4 id="orgd3bd3f9"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3477,8 +3477,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ddff02" class="outline-3">
|
||||
<h3 id="org5ddff02"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org18bd3a0" class="outline-3">
|
||||
<h3 id="org18bd3a0"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3487,8 +3487,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org737e369" class="outline-4">
|
||||
<h4 id="org737e369"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4ad078" class="outline-4">
|
||||
<h4 id="orgc4ad078"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3500,10 +3500,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ae88c3" class="outline-4">
|
||||
<h4 id="org2ae88c3"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org4361d3b" class="outline-4">
|
||||
<h4 id="org4361d3b"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org5de8e85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57c404f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3703,8 +3703,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb69b21" class="outline-4">
|
||||
<h4 id="orgdb69b21"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgc91cb54" class="outline-4">
|
||||
<h4 id="orgc91cb54"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3727,8 +3727,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb92ea95" class="outline-3">
|
||||
<h3 id="orgb92ea95"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org38c0d6c" class="outline-3">
|
||||
<h3 id="org38c0d6c"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3737,8 +3737,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38350ab" class="outline-4">
|
||||
<h4 id="org38350ab"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgafb5fc7" class="outline-4">
|
||||
<h4 id="orgafb5fc7"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3751,10 +3751,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5d667b" class="outline-4">
|
||||
<h4 id="orgf5d667b"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org2f92629" class="outline-4">
|
||||
<h4 id="org2f92629"><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="org4014c1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org42f2917" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3882,10 +3882,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f28e9d" class="outline-4">
|
||||
<h4 id="org7f28e9d"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgc549830" class="outline-4">
|
||||
<h4 id="orgc549830"><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="org226fd60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e34db9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4090,10 +4090,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org5bfee28" class="outline-4">
|
||||
<h4 id="org5bfee28"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org21061e6" class="outline-4">
|
||||
<h4 id="org21061e6"><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="org1f22ed4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b95134" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4249,10 +4249,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c4bf5b" class="outline-4">
|
||||
<h4 id="org1c4bf5b"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgea62dad" class="outline-4">
|
||||
<h4 id="orgea62dad"><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="orgefd2758" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08b6169" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4435,10 +4435,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org734a608" class="outline-4">
|
||||
<h4 id="org734a608"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org16f384f" class="outline-4">
|
||||
<h4 id="org16f384f"><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="org380da58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2043a10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4611,8 +4611,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3502582" class="outline-4">
|
||||
<h4 id="org3502582"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org6d3ab02" class="outline-4">
|
||||
<h4 id="org6d3ab02"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -4634,8 +4634,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd96b0a4" class="outline-3">
|
||||
<h3 id="orgd96b0a4"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org96a9c18" class="outline-3">
|
||||
<h3 id="org96a9c18"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4647,8 +4647,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a1a3c" class="outline-4">
|
||||
<h4 id="orge1a1a3c"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org0180d6c" class="outline-4">
|
||||
<h4 id="org0180d6c"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4660,10 +4660,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5823024" class="outline-4">
|
||||
<h4 id="org5823024"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org6c6d75c" class="outline-4">
|
||||
<h4 id="org6c6d75c"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org0689fdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb4e29bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4844,10 +4844,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47bcda6" class="outline-4">
|
||||
<h4 id="org47bcda6"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgcf442f7" class="outline-4">
|
||||
<h4 id="orgcf442f7"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgdf82309" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2ff7c00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5021,8 +5021,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb7ac7b" class="outline-4">
|
||||
<h4 id="orgbb7ac7b"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org63f08c1" class="outline-4">
|
||||
<h4 id="org63f08c1"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5038,8 +5038,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea796fc" class="outline-3">
|
||||
<h3 id="orgea796fc"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org322ba20" class="outline-3">
|
||||
<h3 id="org322ba20"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -5051,8 +5051,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9794d5" class="outline-4">
|
||||
<h4 id="orgf9794d5"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orgea9871d" class="outline-4">
|
||||
<h4 id="orgea9871d"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -5064,10 +5064,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org726c13e" class="outline-4">
|
||||
<h4 id="org726c13e"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org3564e43" class="outline-4">
|
||||
<h4 id="org3564e43"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orgffcabaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge108f50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5281,10 +5281,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e65683" class="outline-4">
|
||||
<h4 id="org5e65683"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org0c53c8a" class="outline-4">
|
||||
<h4 id="org0c53c8a"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org9ddc11b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb609269" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5492,8 +5492,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9813145" class="outline-4">
|
||||
<h4 id="org9813145"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org0cf3fda" class="outline-4">
|
||||
<h4 id="org0cf3fda"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5512,7 +5512,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org2cbce17">1. Context</a>
|
||||
<li><a href="#orgc40d217">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0c27c5f">1.1. Data structure</a></li>
|
||||
<li><a href="#org168da8e">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcf1d20">2. Computation</a>
|
||||
<li><a href="#org5f2d6a8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7fc25f8">2.1. Kinetic energy</a>
|
||||
<li><a href="#org49568fc">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd3b9cb">2.1.1. Get</a></li>
|
||||
<li><a href="#org35425ad">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2c78098">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf1a8c2e">2.1.4. Test</a></li>
|
||||
<li><a href="#org1d04560">2.1.1. Get</a></li>
|
||||
<li><a href="#org6aed34e">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgcb71d3e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd67d188">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6ea4fa">2.2. Potential energy</a>
|
||||
<li><a href="#orgc61942d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7790ed0">2.2.1. Get</a></li>
|
||||
<li><a href="#org4cdd29c">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga83ef6d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9509bbd">2.2.4. Test</a></li>
|
||||
<li><a href="#org0f0abbf">2.2.1. Get</a></li>
|
||||
<li><a href="#org40ee239">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd5773bc">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgb7b009e">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76ebdb1">2.3. Local energy</a>
|
||||
<li><a href="#org1892942">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc46e5b1">2.3.1. Get</a></li>
|
||||
<li><a href="#org18de3b1">2.3.2. Provide</a></li>
|
||||
<li><a href="#org81aaf80">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgba3bfd8">2.3.4. Test</a></li>
|
||||
<li><a href="#org68068d7">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcbbe90e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8a24f45">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6e04c01">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcec7333">2.4. Drift vector</a>
|
||||
<li><a href="#orgf43c171">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org44efa55">2.4.1. Get</a></li>
|
||||
<li><a href="#orged17182">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgbc8c979">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org0c3ac58">2.4.4. Test</a></li>
|
||||
<li><a href="#org281cb9a">2.4.1. Get</a></li>
|
||||
<li><a href="#orged80172">2.4.2. Provide</a></li>
|
||||
<li><a href="#org896b5cc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org1be5f31">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-org2cbce17" class="outline-2">
|
||||
<h2 id="org2cbce17"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc40d217" class="outline-2">
|
||||
<h2 id="orgc40d217"><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-org0c27c5f" class="outline-3">
|
||||
<h3 id="org0c27c5f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org168da8e" class="outline-3">
|
||||
<h3 id="org168da8e"><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-orgfcf1d20" class="outline-2">
|
||||
<h2 id="orgfcf1d20"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5f2d6a8" class="outline-2">
|
||||
<h2 id="org5f2d6a8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7fc25f8" class="outline-3">
|
||||
<h3 id="org7fc25f8"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org49568fc" class="outline-3">
|
||||
<h3 id="org49568fc"><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-orgcd3b9cb" class="outline-4">
|
||||
<h4 id="orgcd3b9cb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1d04560" class="outline-4">
|
||||
<h4 id="org1d04560"><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-org35425ad" class="outline-4">
|
||||
<h4 id="org35425ad"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org6aed34e" class="outline-4">
|
||||
<h4 id="org6aed34e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c78098" class="outline-4">
|
||||
<h4 id="org2c78098"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgcb71d3e" class="outline-4">
|
||||
<h4 id="orgcb71d3e"><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="orge04c932" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6a3037" 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-orgf1a8c2e" class="outline-4">
|
||||
<h4 id="orgf1a8c2e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgd67d188" class="outline-4">
|
||||
<h4 id="orgd67d188"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga6ea4fa" class="outline-3">
|
||||
<h3 id="orga6ea4fa"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgc61942d" class="outline-3">
|
||||
<h3 id="orgc61942d"><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-org7790ed0" class="outline-4">
|
||||
<h4 id="org7790ed0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0f0abbf" class="outline-4">
|
||||
<h4 id="org0f0abbf"><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-org4cdd29c" class="outline-4">
|
||||
<h4 id="org4cdd29c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org40ee239" class="outline-4">
|
||||
<h4 id="org40ee239"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga83ef6d" class="outline-4">
|
||||
<h4 id="orga83ef6d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd5773bc" class="outline-4">
|
||||
<h4 id="orgd5773bc"><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="org7ebec4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b4623b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9509bbd" class="outline-4">
|
||||
<h4 id="org9509bbd"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgb7b009e" class="outline-4">
|
||||
<h4 id="orgb7b009e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org76ebdb1" class="outline-3">
|
||||
<h3 id="org76ebdb1"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org1892942" class="outline-3">
|
||||
<h3 id="org1892942"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -967,8 +967,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc46e5b1" class="outline-4">
|
||||
<h4 id="orgc46e5b1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org68068d7" class="outline-4">
|
||||
<h4 id="org68068d7"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -977,14 +977,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18de3b1" class="outline-4">
|
||||
<h4 id="org18de3b1"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcbbe90e" class="outline-4">
|
||||
<h4 id="orgcbbe90e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81aaf80" class="outline-4">
|
||||
<h4 id="org81aaf80"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org8a24f45" class="outline-4">
|
||||
<h4 id="org8a24f45"><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="org7792852" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66c456f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1080,12 +1080,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba3bfd8" class="outline-4">
|
||||
<h4 id="orgba3bfd8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org6e04c01" class="outline-4">
|
||||
<h4 id="org6e04c01"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcec7333" class="outline-3">
|
||||
<h3 id="orgcec7333"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgf43c171" class="outline-3">
|
||||
<h3 id="orgf43c171"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1099,8 +1099,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44efa55" class="outline-4">
|
||||
<h4 id="org44efa55"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org281cb9a" class="outline-4">
|
||||
<h4 id="org281cb9a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1109,14 +1109,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged17182" class="outline-4">
|
||||
<h4 id="orged17182"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orged80172" class="outline-4">
|
||||
<h4 id="orged80172"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc8c979" class="outline-4">
|
||||
<h4 id="orgbc8c979"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org896b5cc" class="outline-4">
|
||||
<h4 id="org896b5cc"><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="org781cce1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe28014" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,15 +1337,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c3ac58" class="outline-4">
|
||||
<h4 id="org0c3ac58"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org1be5f31" class="outline-4">
|
||||
<h4 id="org1be5f31"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf28471b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga9c9672">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0408410">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgc170f86">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org04aca86">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgea104e1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge242a6b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org3b42fd7">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf28471b" class="outline-2">
|
||||
<h2 id="orgf28471b"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org04aca86" class="outline-2">
|
||||
<h2 id="org04aca86"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9c9672" class="outline-2">
|
||||
<h2 id="orga9c9672"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgea104e1" class="outline-2">
|
||||
<h2 id="orgea104e1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0408410" class="outline-2">
|
||||
<h2 id="org0408410"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orge242a6b" class="outline-2">
|
||||
<h2 id="orge242a6b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc170f86" class="outline-2">
|
||||
<h2 id="orgc170f86"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org3b42fd7" class="outline-2">
|
||||
<h2 id="org3b42fd7"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
180
qmckl_mo.html
180
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7a46a83">1. Context</a>
|
||||
<li><a href="#org78c993f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5320558">1.1. Data structure</a></li>
|
||||
<li><a href="#org61c475e">1.2. Access functions</a>
|
||||
<li><a href="#orgfd5c6c2">1.1. Data structure</a></li>
|
||||
<li><a href="#orge33b1f5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org72da543">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2d980bc">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org939cd1d">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38ab3a6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7690307">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org85b6fe0">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1701d86">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge970648">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org9aeea4c">2.1.1. Get</a></li>
|
||||
<li><a href="#orge1a5eb6">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgdf5b281">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3b76d8b">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org17a3e24">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org8733bb0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge389417">2.2.1. Get</a></li>
|
||||
<li><a href="#orgecbaebf">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgee8a334">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgaaeaaec">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org90aedcd">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6e3da24">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd928c3c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org73c7c62">2.1.3. Compute</a></li>
|
||||
<li><a href="#org66b1eb8">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1436b71">2.3. Test</a></li>
|
||||
<li><a href="#org10b81a0">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf43cd1d">2.2.1. Get</a></li>
|
||||
<li><a href="#org46ebd51">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5ba553b">2.2.3. Compute</a></li>
|
||||
<li><a href="#org41cdc65">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02c6b67">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a46a83" class="outline-2">
|
||||
<h2 id="org7a46a83"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org78c993f" class="outline-2">
|
||||
<h2 id="org78c993f"><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:
|
||||
@ -375,7 +380,7 @@ The following arrays are stored in the context:
|
||||
<tr>
|
||||
<td class="org-left"><code>coefficient</code></td>
|
||||
<td class="org-left"><code>[mo_num][ao_num]</code></td>
|
||||
<td class="org-left">Orbital coefficients</td>
|
||||
<td class="org-left">MO coefficients</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
@ -428,12 +433,12 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5320558" class="outline-3">
|
||||
<h3 id="org5320558"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfd5c6c2" class="outline-3">
|
||||
<h3 id="orgfd5c6c2"><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> {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient</span>;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>;
|
||||
|
||||
@ -481,29 +486,10 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61c475e" class="outline-3">
|
||||
<h3 id="org61c475e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge33b1f5" class="outline-3">
|
||||
<h3 id="orge33b1f5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
function returns <code>true</code>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_mo_basis_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d980bc" class="outline-4">
|
||||
<h4 id="org2d980bc"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38ab3a6" class="outline-3">
|
||||
<h3 id="org38ab3a6"><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
|
||||
called.
|
||||
</p>
|
||||
@ -520,18 +506,64 @@ computed to accelerate the calculations.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72da543" class="outline-3">
|
||||
<h3 id="org72da543"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
function returns <code>true</code>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_mo_basis_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1701d86" class="outline-2">
|
||||
<h2 id="org1701d86"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org939cd1d" class="outline-4">
|
||||
<h4 id="org939cd1d"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7690307" class="outline-3">
|
||||
<h3 id="org7690307"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
determinant calculation.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
To select a subset of MOs that will be kept, create an array of
|
||||
integers of size <code>mo_num</code>. If the integer is zero, the MO is dropped,
|
||||
otherwise it is kept.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_mo_basis_select_mo</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">keep</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85b6fe0" class="outline-4">
|
||||
<h4 id="org85b6fe0"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8733bb0" class="outline-2">
|
||||
<h2 id="org8733bb0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge970648" class="outline-3">
|
||||
<h3 id="orge970648"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org90aedcd" class="outline-3">
|
||||
<h3 id="org90aedcd"><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-org9aeea4c" class="outline-4">
|
||||
<h4 id="org9aeea4c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6e3da24" class="outline-4">
|
||||
<h4 id="org6e3da24"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -555,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a5eb6" class="outline-4">
|
||||
<h4 id="orge1a5eb6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd928c3c" class="outline-4">
|
||||
<h4 id="orgd928c3c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -641,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf5b281" class="outline-4">
|
||||
<h4 id="orgdf5b281"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org73c7c62" class="outline-4">
|
||||
<h4 id="org73c7c62"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org92f0a07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6781d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -818,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b76d8b" class="outline-4">
|
||||
<h4 id="org3b76d8b"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org66b1eb8" class="outline-4">
|
||||
<h4 id="org66b1eb8"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -912,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17a3e24" class="outline-3">
|
||||
<h3 id="org17a3e24"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org10b81a0" class="outline-3">
|
||||
<h3 id="org10b81a0"><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-orge389417" class="outline-4">
|
||||
<h4 id="orge389417"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf43cd1d" class="outline-4">
|
||||
<h4 id="orgf43cd1d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -941,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecbaebf" class="outline-4">
|
||||
<h4 id="orgecbaebf"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org46ebd51" class="outline-4">
|
||||
<h4 id="org46ebd51"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1026,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee8a334" class="outline-4">
|
||||
<h4 id="orgee8a334"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org5ba553b" class="outline-4">
|
||||
<h4 id="org5ba553b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd1afb9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcd2827" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1201,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaeaaec" class="outline-4">
|
||||
<h4 id="orgaaeaaec"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org41cdc65" class="outline-4">
|
||||
<h4 id="org41cdc65"><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
|
||||
@ -1348,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1436b71" class="outline-3">
|
||||
<h3 id="org1436b71"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org02c6b67" class="outline-3">
|
||||
<h3 id="org02c6b67"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org3f28ed2">1. Context</a>
|
||||
<li><a href="#org0744f2f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org60216e6">1.1. Data structure</a></li>
|
||||
<li><a href="#org4fd2a12">1.2. Access functions</a></li>
|
||||
<li><a href="#org0242f02">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org40f96fa">1.4. Test</a></li>
|
||||
<li><a href="#org1975a3e">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f18e1d">1.2. Access functions</a></li>
|
||||
<li><a href="#org799426c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbd177bd">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffc600d">2. Computation</a>
|
||||
<li><a href="#org9bdbfea">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge879cd9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org4dde73b">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8f71de8">2.1.1. Get</a></li>
|
||||
<li><a href="#org035854b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org208b9cb">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf9c374c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd57bf99">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0ea3ca7">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74e38e7">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org02b3aee">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0869d0a">2.2.1. Get</a></li>
|
||||
<li><a href="#org3fc6240">2.2.2. Compute</a></li>
|
||||
<li><a href="#org04a4769">2.2.3. Test</a></li>
|
||||
<li><a href="#orge75a556">2.2.1. Get</a></li>
|
||||
<li><a href="#org4e4513a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5858ca2">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1967565">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org37cc895">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2c0c24e">2.3.1. Get</a></li>
|
||||
<li><a href="#org4cd8a85">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgce498be">2.3.3. Test</a></li>
|
||||
<li><a href="#org725d53a">2.3.1. Get</a></li>
|
||||
<li><a href="#org9610163">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0956765">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-org3f28ed2" class="outline-2">
|
||||
<h2 id="org3f28ed2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0744f2f" class="outline-2">
|
||||
<h2 id="org0744f2f"><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-org60216e6" class="outline-3">
|
||||
<h3 id="org60216e6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1975a3e" class="outline-3">
|
||||
<h3 id="org1975a3e"><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-org4fd2a12" class="outline-3">
|
||||
<h3 id="org4fd2a12"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3f18e1d" class="outline-3">
|
||||
<h3 id="org3f18e1d"><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-org0242f02" class="outline-3">
|
||||
<h3 id="org0242f02"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org799426c" class="outline-3">
|
||||
<h3 id="org799426c"><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-org40f96fa" class="outline-3">
|
||||
<h3 id="org40f96fa"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbd177bd" class="outline-3">
|
||||
<h3 id="orgbd177bd"><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-orgffc600d" class="outline-2">
|
||||
<h2 id="orgffc600d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9bdbfea" class="outline-2">
|
||||
<h2 id="org9bdbfea"><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-orge879cd9" class="outline-3">
|
||||
<h3 id="orge879cd9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org4dde73b" class="outline-3">
|
||||
<h3 id="org4dde73b"><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-org8f71de8" class="outline-4">
|
||||
<h4 id="org8f71de8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf9c374c" class="outline-4">
|
||||
<h4 id="orgf9c374c"><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-org035854b" class="outline-4">
|
||||
<h4 id="org035854b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd57bf99" class="outline-4">
|
||||
<h4 id="orgd57bf99"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2bac414" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2903823" 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-org208b9cb" class="outline-4">
|
||||
<h4 id="org208b9cb"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0ea3ca7" class="outline-4">
|
||||
<h4 id="org0ea3ca7"><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-org74e38e7" class="outline-3">
|
||||
<h3 id="org74e38e7"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org02b3aee" class="outline-3">
|
||||
<h3 id="org02b3aee"><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-org0869d0a" class="outline-4">
|
||||
<h4 id="org0869d0a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge75a556" class="outline-4">
|
||||
<h4 id="orge75a556"><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-org3fc6240" class="outline-4">
|
||||
<h4 id="org3fc6240"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4e4513a" class="outline-4">
|
||||
<h4 id="org4e4513a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdbdeb9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cb6f3f" 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-org04a4769" class="outline-4">
|
||||
<h4 id="org04a4769"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5858ca2" class="outline-4">
|
||||
<h4 id="org5858ca2"><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-org1967565" class="outline-3">
|
||||
<h3 id="org1967565"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org37cc895" class="outline-3">
|
||||
<h3 id="org37cc895"><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-org2c0c24e" class="outline-4">
|
||||
<h4 id="org2c0c24e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org725d53a" class="outline-4">
|
||||
<h4 id="org725d53a"><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-org4cd8a85" class="outline-4">
|
||||
<h4 id="org4cd8a85"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9610163" class="outline-4">
|
||||
<h4 id="org9610163"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org1f2ea0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0304875" 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-orgce498be" class="outline-4">
|
||||
<h4 id="orgce498be"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0956765" class="outline-4">
|
||||
<h4 id="org0956765"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org56b1ceb">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org033f221">2. Precision</a></li>
|
||||
<li><a href="#orgcb8e1bc">3. Range</a></li>
|
||||
<li><a href="#orgeddf131">4. Helper functions</a></li>
|
||||
<li><a href="#orgd87e38d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga0300bc">2. Precision</a></li>
|
||||
<li><a href="#org0f2f91b">3. Range</a></li>
|
||||
<li><a href="#org06e0694">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56b1ceb" class="outline-2">
|
||||
<h2 id="org56b1ceb"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgd87e38d" class="outline-2">
|
||||
<h2 id="orgd87e38d"><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="orgf286c18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f032b6" 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-org033f221" class="outline-2">
|
||||
<h2 id="org033f221"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orga0300bc" class="outline-2">
|
||||
<h2 id="orga0300bc"><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-orgcb8e1bc" class="outline-2">
|
||||
<h2 id="orgcb8e1bc"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org0f2f91b" class="outline-2">
|
||||
<h2 id="org0f2f91b"><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-orgeddf131" class="outline-2">
|
||||
<h2 id="orgeddf131"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org06e0694" class="outline-2">
|
||||
<h2 id="org06e0694"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#orgb9fc574">1. Context</a>
|
||||
<li><a href="#org9ed3ee3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd290659">1.1. Data structure</a></li>
|
||||
<li><a href="#org8fd26c1">1.2. Access functions</a>
|
||||
<li><a href="#org538a200">1.1. Data structure</a></li>
|
||||
<li><a href="#org9b28371">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge4c63c9">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org510ac04">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org4703a6f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org6994775">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61fb43f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orged047d4">1.4. Test</a></li>
|
||||
<li><a href="#org3b2f0c8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf976074">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9fc574" class="outline-2">
|
||||
<h2 id="orgb9fc574"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9ed3ee3" class="outline-2">
|
||||
<h2 id="org9ed3ee3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd290659" class="outline-3">
|
||||
<h3 id="orgd290659"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org538a200" class="outline-3">
|
||||
<h3 id="org538a200"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd26c1" class="outline-3">
|
||||
<h3 id="org8fd26c1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9b28371" class="outline-3">
|
||||
<h3 id="org9b28371"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4c63c9" class="outline-4">
|
||||
<h4 id="orge4c63c9"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org4703a6f" class="outline-4">
|
||||
<h4 id="org4703a6f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org510ac04" class="outline-4">
|
||||
<h4 id="org510ac04"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org6994775" class="outline-4">
|
||||
<h4 id="org6994775"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org61fb43f" class="outline-3">
|
||||
<h3 id="org61fb43f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3b2f0c8" class="outline-3">
|
||||
<h3 id="org3b2f0c8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orged047d4" class="outline-3">
|
||||
<h3 id="orged047d4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf976074" class="outline-3">
|
||||
<h3 id="orgf976074"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org6b185aa">1. Headers</a></li>
|
||||
<li><a href="#orge59b299">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org299b0ec">1. Headers</a></li>
|
||||
<li><a href="#org4be8bfd">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org6a46971">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org33ec0e9">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc85fc57">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf9be3b7">2.1.2. C header</a></li>
|
||||
<li><a href="#org4cf86bf">2.1.3. C source</a></li>
|
||||
<li><a href="#org95e9b11">2.1.4. Performance</a></li>
|
||||
<li><a href="#org394d9a7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5d9ba8d">2.1.2. C header</a></li>
|
||||
<li><a href="#org7d8a9cc">2.1.3. C source</a></li>
|
||||
<li><a href="#org05ee8e1">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org065a43f">3. Woodbury 2x2</a>
|
||||
<li><a href="#org72f6176">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga4f5981">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org67455ff">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf2c86d5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org58a00f4">3.1.2. C header</a></li>
|
||||
<li><a href="#orgec21676">3.1.3. C source</a></li>
|
||||
<li><a href="#org15b6bee">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1d8d978">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org267da89">3.1.2. C header</a></li>
|
||||
<li><a href="#org8fb9698">3.1.3. C source</a></li>
|
||||
<li><a href="#org5aa8fac">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5a4bc7">4. Woodbury 3x3</a>
|
||||
<li><a href="#org390f903">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgb25210d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org204f9a1">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9a60a61">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec6c484">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb27efbc">4.1.3. C source</a></li>
|
||||
<li><a href="#orge37ba4a">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org85feb82">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org9556880">4.1.2. C header</a></li>
|
||||
<li><a href="#org9d22651">4.1.3. C source</a></li>
|
||||
<li><a href="#orge697e5a">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3128f07">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org247cf78">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org97c3a03">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org259b0bc">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgeab8fcd">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdc1758f">5.1.2. C header</a></li>
|
||||
<li><a href="#org1c62131">5.1.3. C source</a></li>
|
||||
<li><a href="#org6536bcd">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org1d9ccea">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org28b6004">5.1.2. C header</a></li>
|
||||
<li><a href="#orgd6874c4">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf2b6c51">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5016e53">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org84ddbaa">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org50a7e67">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org44f89f2">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcb87331">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orga7ec48d">6.1.2. C header</a></li>
|
||||
<li><a href="#org908f71c">6.1.3. C source</a></li>
|
||||
<li><a href="#org320dea6">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org960c907">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org18ab279">6.1.2. C header</a></li>
|
||||
<li><a href="#org59e7dd8">6.1.3. C source</a></li>
|
||||
<li><a href="#orgda7d4f2">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41be861">7. Helper Functions</a>
|
||||
<li><a href="#orge8771c8">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org08ef497">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgfddace9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5e4050d">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org687f52d">7.1.2. C header</a></li>
|
||||
<li><a href="#org3b3bc77">7.1.3. C source</a></li>
|
||||
<li><a href="#org95e8c6d">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgedcea7a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org94c025a">7.1.2. C header</a></li>
|
||||
<li><a href="#org70a54db">7.1.3. C source</a></li>
|
||||
<li><a href="#org503d924">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf427518">8. End of files</a></li>
|
||||
<li><a href="#org8e65d2e">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b185aa" class="outline-2">
|
||||
<h2 id="org6b185aa"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org299b0ec" class="outline-2">
|
||||
<h2 id="org299b0ec"><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-orge59b299" class="outline-2">
|
||||
<h2 id="orge59b299"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org4be8bfd" class="outline-2">
|
||||
<h2 id="org4be8bfd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6a46971" class="outline-3">
|
||||
<h3 id="org6a46971"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org33ec0e9" class="outline-3">
|
||||
<h3 id="org33ec0e9"><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="org3cfbce4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89ced85" 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-orgc85fc57" class="outline-4">
|
||||
<h4 id="orgc85fc57"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org394d9a7" class="outline-4">
|
||||
<h4 id="org394d9a7"><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-orgf9be3b7" class="outline-4">
|
||||
<h4 id="orgf9be3b7"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5d9ba8d" class="outline-4">
|
||||
<h4 id="org5d9ba8d"><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-org4cf86bf" class="outline-4">
|
||||
<h4 id="org4cf86bf"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7d8a9cc" class="outline-4">
|
||||
<h4 id="org7d8a9cc"><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-org95e9b11" class="outline-4">
|
||||
<h4 id="org95e9b11"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org05ee8e1" class="outline-4">
|
||||
<h4 id="org05ee8e1"><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-org065a43f" class="outline-2">
|
||||
<h2 id="org065a43f"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org72f6176" class="outline-2">
|
||||
<h2 id="org72f6176"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga4f5981" class="outline-3">
|
||||
<h3 id="orga4f5981"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org67455ff" class="outline-3">
|
||||
<h3 id="org67455ff"><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="org61ae313" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0a06dc8" 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-orgf2c86d5" class="outline-4">
|
||||
<h4 id="orgf2c86d5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1d8d978" class="outline-4">
|
||||
<h4 id="org1d8d978"><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-org58a00f4" class="outline-4">
|
||||
<h4 id="org58a00f4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org267da89" class="outline-4">
|
||||
<h4 id="org267da89"><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-orgec21676" class="outline-4">
|
||||
<h4 id="orgec21676"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8fb9698" class="outline-4">
|
||||
<h4 id="org8fb9698"><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-org15b6bee" class="outline-4">
|
||||
<h4 id="org15b6bee"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5aa8fac" class="outline-4">
|
||||
<h4 id="org5aa8fac"><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-orge5a4bc7" class="outline-2">
|
||||
<h2 id="orge5a4bc7"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org390f903" class="outline-2">
|
||||
<h2 id="org390f903"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb25210d" class="outline-3">
|
||||
<h3 id="orgb25210d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org204f9a1" class="outline-3">
|
||||
<h3 id="org204f9a1"><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="org129d5dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07d1e33" 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-org9a60a61" class="outline-4">
|
||||
<h4 id="org9a60a61"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org85feb82" class="outline-4">
|
||||
<h4 id="org85feb82"><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-orgec6c484" class="outline-4">
|
||||
<h4 id="orgec6c484"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9556880" class="outline-4">
|
||||
<h4 id="org9556880"><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-orgb27efbc" class="outline-4">
|
||||
<h4 id="orgb27efbc"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9d22651" class="outline-4">
|
||||
<h4 id="org9d22651"><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-orge37ba4a" class="outline-4">
|
||||
<h4 id="orge37ba4a"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orge697e5a" class="outline-4">
|
||||
<h4 id="orge697e5a"><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-org3128f07" class="outline-2">
|
||||
<h2 id="org3128f07"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org247cf78" class="outline-2">
|
||||
<h2 id="org247cf78"><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-org97c3a03" class="outline-3">
|
||||
<h3 id="org97c3a03"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org259b0bc" class="outline-3">
|
||||
<h3 id="org259b0bc"><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="org1fa6a90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c07c3f" 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-orgeab8fcd" class="outline-4">
|
||||
<h4 id="orgeab8fcd"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1d9ccea" class="outline-4">
|
||||
<h4 id="org1d9ccea"><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-orgdc1758f" class="outline-4">
|
||||
<h4 id="orgdc1758f"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org28b6004" class="outline-4">
|
||||
<h4 id="org28b6004"><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-org1c62131" class="outline-4">
|
||||
<h4 id="org1c62131"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd6874c4" class="outline-4">
|
||||
<h4 id="orgd6874c4"><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-org6536bcd" class="outline-4">
|
||||
<h4 id="org6536bcd"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf2b6c51" class="outline-4">
|
||||
<h4 id="orgf2b6c51"><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-org5016e53" class="outline-2">
|
||||
<h2 id="org5016e53"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org84ddbaa" class="outline-2">
|
||||
<h2 id="org84ddbaa"><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-org50a7e67" class="outline-3">
|
||||
<h3 id="org50a7e67"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org44f89f2" class="outline-3">
|
||||
<h3 id="org44f89f2"><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="orgf9ad842" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b8aff6" 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-orgcb87331" class="outline-4">
|
||||
<h4 id="orgcb87331"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org960c907" class="outline-4">
|
||||
<h4 id="org960c907"><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-orga7ec48d" class="outline-4">
|
||||
<h4 id="orga7ec48d"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org18ab279" class="outline-4">
|
||||
<h4 id="org18ab279"><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-org908f71c" class="outline-4">
|
||||
<h4 id="org908f71c"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org59e7dd8" class="outline-4">
|
||||
<h4 id="org59e7dd8"><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-org320dea6" class="outline-4">
|
||||
<h4 id="org320dea6"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgda7d4f2" class="outline-4">
|
||||
<h4 id="orgda7d4f2"><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-org41be861" class="outline-2">
|
||||
<h2 id="org41be861"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orge8771c8" class="outline-2">
|
||||
<h2 id="orge8771c8"><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-org08ef497" class="outline-3">
|
||||
<h3 id="org08ef497"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgfddace9" class="outline-3">
|
||||
<h3 id="orgfddace9"><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="org65c0409" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org229b824" 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-org5e4050d" class="outline-4">
|
||||
<h4 id="org5e4050d"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgedcea7a" class="outline-4">
|
||||
<h4 id="orgedcea7a"><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-org687f52d" class="outline-4">
|
||||
<h4 id="org687f52d"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org94c025a" class="outline-4">
|
||||
<h4 id="org94c025a"><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-org3b3bc77" class="outline-4">
|
||||
<h4 id="org3b3bc77"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org70a54db" class="outline-4">
|
||||
<h4 id="org70a54db"><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-org95e8c6d" class="outline-4">
|
||||
<h4 id="org95e8c6d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org503d924" class="outline-4">
|
||||
<h4 id="org503d924"><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-orgf427518" class="outline-2">
|
||||
<h2 id="orgf427518"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org8e65d2e" class="outline-2">
|
||||
<h2 id="org8e65d2e"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:44 -->
|
||||
<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="#orgd3fd33c">1. CHBrClF</a>
|
||||
<li><a href="#orgd4be42b">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc94ed55">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4915a35">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd5199b6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgcb32369">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org4a370e7">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge977ed4">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4faf604">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3442d3c">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1caf5d5">2. N2</a>
|
||||
<li><a href="#org2b0b5f1">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org1e81091">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga9896f6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org97fac64">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org99a28a3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5858dd7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1647a1d">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3fd33c" class="outline-2">
|
||||
<h2 id="orgd3fd33c"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgd4be42b" class="outline-2">
|
||||
<h2 id="orgd4be42b"><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-orgc94ed55" class="outline-3">
|
||||
<h3 id="orgc94ed55"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org4a370e7" class="outline-3">
|
||||
<h3 id="org4a370e7"><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-org4915a35" class="outline-3">
|
||||
<h3 id="org4915a35"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge977ed4" class="outline-3">
|
||||
<h3 id="orge977ed4"><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-orgd5199b6" class="outline-3">
|
||||
<h3 id="orgd5199b6"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4faf604" class="outline-3">
|
||||
<h3 id="org4faf604"><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-orgcb32369" class="outline-3">
|
||||
<h3 id="orgcb32369"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3442d3c" class="outline-3">
|
||||
<h3 id="org3442d3c"><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-org1caf5d5" class="outline-2">
|
||||
<h2 id="org1caf5d5"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2b0b5f1" class="outline-2">
|
||||
<h2 id="org2b0b5f1"><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-org1e81091" class="outline-3">
|
||||
<h3 id="org1e81091"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org99a28a3" class="outline-3">
|
||||
<h3 id="org99a28a3"><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-orga9896f6" class="outline-3">
|
||||
<h3 id="orga9896f6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org5858dd7" class="outline-3">
|
||||
<h3 id="org5858dd7"><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-org97fac64" class="outline-3">
|
||||
<h3 id="org97fac64"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org1647a1d" class="outline-3">
|
||||
<h3 id="org1647a1d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org882dda2">1. Local functions</a>
|
||||
<li><a href="#orgfeb9a84">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org60158ae">1.1. Open file</a></li>
|
||||
<li><a href="#orgb2abfbd">1.2. Electron</a></li>
|
||||
<li><a href="#org090c546">1.3. Nucleus</a>
|
||||
<li><a href="#org23a505b">1.1. Open file</a></li>
|
||||
<li><a href="#orge8fc186">1.2. Electron</a></li>
|
||||
<li><a href="#org39643b7">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org3b18b41">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org2dd9468">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge2f578c">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgeffcaf4">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0dbce83">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org48f3aa3">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08c51c2">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org1b1f7fb">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org3ad74d5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8e4e734">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc2d450b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5cd1e18">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf6a7d66">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org45dcc08">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4a1f67e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org804b81a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org528ff4d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgfbbc360">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5cfb495">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3d963e5">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga0019ee">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1d45cd9">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd230ec2">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org953ba92">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org61b564a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb6484ef">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org90e9a4b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org210e7a5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgbecd532">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8907983">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org9a52227">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org182b8c2">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb61b3a8">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org15ba588">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf78ea3f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1bfdb73">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga77dcc3">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org39694ec">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org7466bb3">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5ed6548">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org1ecddae">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org44f54f6">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3429dfa">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org32500f1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc524963">2. Read everything</a></li>
|
||||
<li><a href="#org8ca1991">3. Test</a>
|
||||
<li><a href="#orgf08e41a">2. Read everything</a></li>
|
||||
<li><a href="#org5b331f6">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org8eec9d5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgd7a89a4">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge20feef">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3a0ca57">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgba62c20">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org63146b8">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5b2694d">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge53e39f">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-org882dda2" class="outline-2">
|
||||
<h2 id="org882dda2"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgfeb9a84" class="outline-2">
|
||||
<h2 id="orgfeb9a84"><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-org60158ae" class="outline-3">
|
||||
<h3 id="org60158ae"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org23a505b" class="outline-3">
|
||||
<h3 id="org23a505b"><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-orgb2abfbd" class="outline-3">
|
||||
<h3 id="orgb2abfbd"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orge8fc186" class="outline-3">
|
||||
<h3 id="orge8fc186"><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-org090c546" class="outline-3">
|
||||
<h3 id="org090c546"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org39643b7" class="outline-3">
|
||||
<h3 id="org39643b7"><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-org3b18b41" class="outline-4">
|
||||
<h4 id="org3b18b41"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgeffcaf4" class="outline-4">
|
||||
<h4 id="orgeffcaf4"><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-org2dd9468" class="outline-4">
|
||||
<h4 id="org2dd9468"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org0dbce83" class="outline-4">
|
||||
<h4 id="org0dbce83"><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-orge2f578c" class="outline-4">
|
||||
<h4 id="orge2f578c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org48f3aa3" class="outline-4">
|
||||
<h4 id="org48f3aa3"><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-org08c51c2" class="outline-3">
|
||||
<h3 id="org08c51c2"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org1b1f7fb" class="outline-3">
|
||||
<h3 id="org1b1f7fb"><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-org3ad74d5" class="outline-4">
|
||||
<h4 id="org3ad74d5"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd230ec2" class="outline-4">
|
||||
<h4 id="orgd230ec2"><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-org8e4e734" class="outline-4">
|
||||
<h4 id="org8e4e734"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org953ba92" class="outline-4">
|
||||
<h4 id="org953ba92"><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-orgc2d450b" class="outline-4">
|
||||
<h4 id="orgc2d450b"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org61b564a" class="outline-4">
|
||||
<h4 id="org61b564a"><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-org5cd1e18" class="outline-4">
|
||||
<h4 id="org5cd1e18"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgb6484ef" class="outline-4">
|
||||
<h4 id="orgb6484ef"><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-orgf6a7d66" class="outline-4">
|
||||
<h4 id="orgf6a7d66"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org90e9a4b" class="outline-4">
|
||||
<h4 id="org90e9a4b"><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-org45dcc08" class="outline-4">
|
||||
<h4 id="org45dcc08"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org210e7a5" class="outline-4">
|
||||
<h4 id="org210e7a5"><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-org4a1f67e" class="outline-4">
|
||||
<h4 id="org4a1f67e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgbecd532" class="outline-4">
|
||||
<h4 id="orgbecd532"><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-org804b81a" class="outline-4">
|
||||
<h4 id="org804b81a"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org8907983" class="outline-4">
|
||||
<h4 id="org8907983"><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-org528ff4d" class="outline-4">
|
||||
<h4 id="org528ff4d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org9a52227" class="outline-4">
|
||||
<h4 id="org9a52227"><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-orgfbbc360" class="outline-4">
|
||||
<h4 id="orgfbbc360"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org182b8c2" class="outline-4">
|
||||
<h4 id="org182b8c2"><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-org5cfb495" class="outline-4">
|
||||
<h4 id="org5cfb495"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb61b3a8" class="outline-4">
|
||||
<h4 id="orgb61b3a8"><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-org3d963e5" class="outline-4">
|
||||
<h4 id="org3d963e5"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org15ba588" class="outline-4">
|
||||
<h4 id="org15ba588"><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-orga0019ee" class="outline-4">
|
||||
<h4 id="orga0019ee"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgf78ea3f" class="outline-4">
|
||||
<h4 id="orgf78ea3f"><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-org1d45cd9" class="outline-4">
|
||||
<h4 id="org1d45cd9"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org1bfdb73" class="outline-4">
|
||||
<h4 id="org1bfdb73"><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-orga77dcc3" class="outline-3">
|
||||
<h3 id="orga77dcc3"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org39694ec" class="outline-3">
|
||||
<h3 id="org39694ec"><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-org7466bb3" class="outline-4">
|
||||
<h4 id="org7466bb3"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org1ecddae" class="outline-4">
|
||||
<h4 id="org1ecddae"><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-org5ed6548" class="outline-4">
|
||||
<h4 id="org5ed6548"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org44f54f6" class="outline-4">
|
||||
<h4 id="org44f54f6"><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-org3429dfa" class="outline-3">
|
||||
<h3 id="org3429dfa"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org32500f1" class="outline-3">
|
||||
<h3 id="org32500f1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc524963" class="outline-2">
|
||||
<h2 id="orgc524963"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgf08e41a" class="outline-2">
|
||||
<h2 id="orgf08e41a"><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-org8ca1991" class="outline-2">
|
||||
<h2 id="org8ca1991"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org5b331f6" class="outline-2">
|
||||
<h2 id="org5b331f6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eec9d5" class="outline-4">
|
||||
<h4 id="org8eec9d5"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgba62c20" class="outline-4">
|
||||
<h4 id="orgba62c20"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7a89a4" class="outline-4">
|
||||
<h4 id="orgd7a89a4"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org63146b8" class="outline-4">
|
||||
<h4 id="org63146b8"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge20feef" class="outline-4">
|
||||
<h4 id="orge20feef"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org5b2694d" class="outline-4">
|
||||
<h4 id="org5b2694d"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a0ca57" class="outline-4">
|
||||
<h4 id="org3a0ca57"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge53e39f" class="outline-4">
|
||||
<h4 id="orge53e39f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-14 Sun 14:11 -->
|
||||
<!-- 2022-08-17 Wed 11:43 -->
|
||||
<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="#org4d14e6f">1. Verificarlo probes</a>
|
||||
<li><a href="#orgd31faf1">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdbf4a0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga535012">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9a05561">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgda9a110">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3ee54ad">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8e97ace">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf02fa43">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org1a51434">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org114894e">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org38e4488">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="#orgb472fbf">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org40cb5a0">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d14e6f" class="outline-2">
|
||||
<h2 id="org4d14e6f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgd31faf1" class="outline-2">
|
||||
<h2 id="orgd31faf1"><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-orgcdbf4a0" class="outline-3">
|
||||
<h3 id="orgcdbf4a0"><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-org8e97ace" class="outline-3">
|
||||
<h3 id="org8e97ace"><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-orga535012" class="outline-3">
|
||||
<h3 id="orga535012"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf02fa43" class="outline-3">
|
||||
<h3 id="orgf02fa43"><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-org9a05561" class="outline-3">
|
||||
<h3 id="org9a05561"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org1a51434" class="outline-3">
|
||||
<h3 id="org1a51434"><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-orgda9a110" class="outline-3">
|
||||
<h3 id="orgda9a110"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org114894e" class="outline-3">
|
||||
<h3 id="org114894e"><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-org3ee54ad" class="outline-3">
|
||||
<h3 id="org3ee54ad"><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-org38e4488" class="outline-3">
|
||||
<h3 id="org38e4488"><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-orgb472fbf" class="outline-2">
|
||||
<h2 id="orgb472fbf"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org40cb5a0" class="outline-2">
|
||||
<h2 id="org40cb5a0"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-14 Sun 14:11</p>
|
||||
<p class="date">Created: 2022-08-17 Wed 11:43</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