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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-12-20 Tue 10:36 -->
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<!-- 2023-01-17 Tue 14:41 -->
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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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@ -375,7 +375,7 @@ 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: 2022-12-20 Tue 10:36</p>
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||||
<p class="date">Created: 2023-01-17 Tue 14:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
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||||
</body>
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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-12-20 Tue 10:36 -->
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||||
<!-- 2023-01-17 Tue 14:41 -->
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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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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#orgbfe97cf">1. Installing QMCkl</a>
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||||
<li><a href="#orge9c5d4f">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3d609b">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orga1b7bf6">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org9525a34">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org70558ce">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="#orgb8034ff">2. Using QMCkl</a></li>
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||||
<li><a href="#org33f086b">3. Developing in QMCkl</a>
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||||
<li><a href="#orga6a4e95">2. Using QMCkl</a></li>
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||||
<li><a href="#orgf836405">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org2c0ebc5">3.1. Literate programming</a></li>
|
||||
<li><a href="#org452458d">3.2. Source code editing</a></li>
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||||
<li><a href="#org925c718">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org3ea966d">3.4. Coding rules</a></li>
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<li><a href="#org9bc122b">3.5. Design of the library</a></li>
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<li><a href="#orge089b46">3.6. Naming conventions</a></li>
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<li><a href="#org6009bdd">3.7. Application programming interface</a></li>
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<li><a href="#org996af01">3.8. Global state</a></li>
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||||
<li><a href="#org9c8258e">3.9. Headers</a></li>
|
||||
<li><a href="#org71c4e03">3.10. Low-level functions</a></li>
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||||
<li><a href="#orge00f21f">3.11. High-level functions</a></li>
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||||
<li><a href="#org3cb1d2e">3.12. Numerical precision</a></li>
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<li><a href="#org194e01c">3.13. Algorithms</a></li>
|
||||
<li><a href="#org74c21de">3.1. Literate programming</a></li>
|
||||
<li><a href="#org65a0961">3.2. Source code editing</a></li>
|
||||
<li><a href="#org8183368">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7d407c8">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgbb2d823">3.5. Design of the library</a></li>
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||||
<li><a href="#org4e2a76b">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org4e19d61">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org5699b05">3.8. Global state</a></li>
|
||||
<li><a href="#org6f48bdc">3.9. Headers</a></li>
|
||||
<li><a href="#org99d7b28">3.10. Low-level functions</a></li>
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||||
<li><a href="#org58ddd02">3.11. High-level functions</a></li>
|
||||
<li><a href="#org382ef95">3.12. Numerical precision</a></li>
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<li><a href="#org8876065">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-orgbfe97cf" class="outline-2">
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||||
<h2 id="orgbfe97cf"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orge9c5d4f" class="outline-2">
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||||
<h2 id="orge9c5d4f"><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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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3d609b" class="outline-3">
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<h3 id="orgb3d609b"><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-org9525a34" class="outline-3">
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||||
<h3 id="org9525a34"><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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@ -400,8 +400,8 @@ 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-orga1b7bf6" class="outline-3">
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<h3 id="orga1b7bf6"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org70558ce" class="outline-3">
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||||
<h3 id="org70558ce"><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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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orgb8034ff" class="outline-2">
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<h2 id="orgb8034ff"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orga6a4e95" class="outline-2">
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<h2 id="orga6a4e95"><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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@ -452,12 +452,12 @@ 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-org33f086b" class="outline-2">
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<h2 id="org33f086b"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgf836405" class="outline-2">
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<h2 id="orgf836405"><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-org2c0ebc5" class="outline-3">
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<h3 id="org2c0ebc5"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org74c21de" class="outline-3">
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<h3 id="org74c21de"><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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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org452458d" class="outline-3">
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<h3 id="org452458d"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org65a0961" class="outline-3">
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||||
<h3 id="org65a0961"><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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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org925c718" class="outline-3">
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||||
<h3 id="org925c718"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org8183368" class="outline-3">
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<h3 id="org8183368"><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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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
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||||
<div id="outline-container-org3ea966d" class="outline-3">
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||||
<h3 id="org3ea966d"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org7d407c8" class="outline-3">
|
||||
<h3 id="org7d407c8"><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>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ 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-org9bc122b" class="outline-3">
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||||
<h3 id="org9bc122b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgbb2d823" class="outline-3">
|
||||
<h3 id="orgbb2d823"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-orge089b46" class="outline-3">
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||||
<h3 id="orge089b46"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org4e2a76b" class="outline-3">
|
||||
<h3 id="org4e2a76b"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
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@ -659,8 +659,8 @@ 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-org6009bdd" class="outline-3">
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||||
<h3 id="org6009bdd"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org4e19d61" class="outline-3">
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||||
<h3 id="org4e19d61"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ 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-org996af01" class="outline-3">
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||||
<h3 id="org996af01"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org5699b05" class="outline-3">
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||||
<h3 id="org5699b05"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgdda50d3">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc1b2bea">=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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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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||||
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||||
<div id="outline-container-org9c8258e" class="outline-3">
|
||||
<h3 id="org9c8258e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org6f48bdc" class="outline-3">
|
||||
<h3 id="org6f48bdc"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71c4e03" class="outline-3">
|
||||
<h3 id="org71c4e03"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org99d7b28" class="outline-3">
|
||||
<h3 id="org99d7b28"><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
|
||||
@ -813,14 +813,14 @@ 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="#orgdda50d3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgc1b2bea"><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-orge00f21f" class="outline-3">
|
||||
<h3 id="orge00f21f"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org58ddd02" class="outline-3">
|
||||
<h3 id="org58ddd02"><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.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cb1d2e" class="outline-3">
|
||||
<h3 id="org3cb1d2e"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org382ef95" class="outline-3">
|
||||
<h3 id="org382ef95"><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
|
||||
@ -841,7 +841,7 @@ 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="#orgdda50d3"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgc1b2bea"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org194e01c" class="outline-3">
|
||||
<h3 id="org194e01c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org8876065" class="outline-3">
|
||||
<h3 id="org8876065"><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
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdc4688c">1. Introduction</a></li>
|
||||
<li><a href="#orgb90073f">2. Context</a>
|
||||
<li><a href="#org55c748e">1. Introduction</a></li>
|
||||
<li><a href="#org68bdfa4">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7fada6b">2.1. Constant data</a>
|
||||
<li><a href="#org274d037">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgecc2fbb">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgf049718">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org81e7ae7">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org32993b7">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgea01760">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf42891b">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8acafe4">2.1.2. Access functions</a>
|
||||
<li><a href="#org897ac49">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd9da7c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1e1da79">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orge60a617">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org7b86f88">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78a8ec6">2.2. Computed data</a>
|
||||
<li><a href="#orgc3bbda3">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org9bfc93c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd0a9051">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0b94bc0">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgdf94288">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb7da04b">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgca836f7">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a6a23b">3. Radial part</a>
|
||||
<li><a href="#org7235479">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1aada0">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org3d17eb2">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org02f02db">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orge3c0328">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org29fa2f6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9676091">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge535fa5">4. Polynomial part</a>
|
||||
<li><a href="#org08893a6">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org31a3320">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4b93f01">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgc3f82eb">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb66608c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21b2969">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org0087152">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org165c05c">5.1. Values only</a>
|
||||
<li><a href="#org578e052">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8006839">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8180c6c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9882d34">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org8b62665">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2da89e4">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org60ce825">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org439b620">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org8a58a21">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0d26da">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgcf1e2bd">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4fbeffc">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org824af8a">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgda34edd">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org58120d8">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc4688c" class="outline-2">
|
||||
<h2 id="orgdc4688c"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org55c748e" class="outline-2">
|
||||
<h2 id="org55c748e"><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
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb90073f" class="outline-2">
|
||||
<h2 id="orgb90073f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org68bdfa4" class="outline-2">
|
||||
<h2 id="org68bdfa4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7fada6b" class="outline-3">
|
||||
<h3 id="org7fada6b"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org274d037" class="outline-3">
|
||||
<h3 id="org274d037"><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="org3ce0e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd085d20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -649,7 +649,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgc90c0ca"><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="org6fdb22d"><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>,
|
||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgdda2efe"><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="orgae1d91c"><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>);
|
||||
|
||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecc2fbb" class="outline-4">
|
||||
<h4 id="orgecc2fbb"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgf049718" class="outline-4">
|
||||
<h4 id="orgf049718"><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="#orgb90073f">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org68bdfa4">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81e7ae7" class="outline-5">
|
||||
<h5 id="org81e7ae7"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgea01760" class="outline-5">
|
||||
<h5 id="orgea01760"><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
|
||||
@ -858,8 +858,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32993b7" class="outline-5">
|
||||
<h5 id="org32993b7"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf42891b" class="outline-5">
|
||||
<h5 id="orgf42891b"><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>
|
||||
@ -1042,17 +1042,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8acafe4" class="outline-4">
|
||||
<h4 id="org8acafe4"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org897ac49" class="outline-4">
|
||||
<h4 id="org897ac49"><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="#orgb90073f">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org68bdfa4">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd9da7c" class="outline-5">
|
||||
<h5 id="orgcd9da7c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orge60a617" class="outline-5">
|
||||
<h5 id="orge60a617"><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>
|
||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e1da79" class="outline-5">
|
||||
<h5 id="org1e1da79"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org7b86f88" class="outline-5">
|
||||
<h5 id="org7b86f88"><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>
|
||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78a8ec6" class="outline-3">
|
||||
<h3 id="org78a8ec6"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc3bbda3" class="outline-3">
|
||||
<h3 id="orgc3bbda3"><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:
|
||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bfc93c" class="outline-4">
|
||||
<h4 id="org9bfc93c"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgdf94288" class="outline-4">
|
||||
<h4 id="orgdf94288"><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
|
||||
@ -1450,8 +1450,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0a9051" class="outline-4">
|
||||
<h4 id="orgd0a9051"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb7da04b" class="outline-4">
|
||||
<h4 id="orgb7da04b"><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:
|
||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b94bc0" class="outline-4">
|
||||
<h4 id="org0b94bc0"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgca836f7" class="outline-4">
|
||||
<h4 id="orgca836f7"><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>
|
||||
@ -1495,7 +1495,7 @@ 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="#org3d17eb2">3.2</a>.
|
||||
See section <a href="#org29fa2f6">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org3d17eb2">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org02f02db">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org9676091">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#org02f02db">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="#org21b2969">5</a>.
|
||||
See section <a href="#org0087152">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1547,7 +1547,7 @@ 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="#org21b2969">5</a>.
|
||||
the current coordinates. See section <a href="#org0087152">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a6a23b" class="outline-2">
|
||||
<h2 id="org8a6a23b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org7235479" class="outline-2">
|
||||
<h2 id="org7235479"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb1aada0" class="outline-3">
|
||||
<h3 id="orgb1aada0"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orge3c0328" class="outline-3">
|
||||
<h3 id="orge3c0328"><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
|
||||
@ -1742,10 +1742,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d17eb2" class="outline-3">
|
||||
<h3 id="org3d17eb2"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org29fa2f6" class="outline-3">
|
||||
<h3 id="org29fa2f6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org50ced3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c51034" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02f02db" class="outline-3">
|
||||
<h3 id="org02f02db"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org9676091" class="outline-3">
|
||||
<h3 id="org9676091"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org17c33a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7753a27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge535fa5" class="outline-2">
|
||||
<h2 id="orge535fa5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org08893a6" class="outline-2">
|
||||
<h2 id="org08893a6"><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
|
||||
@ -2180,8 +2180,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31a3320" class="outline-3">
|
||||
<h3 id="org31a3320"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgc3f82eb" class="outline-3">
|
||||
<h3 id="orgc3f82eb"><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>
|
||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org18e6092" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1017bf7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b93f01" class="outline-3">
|
||||
<h3 id="org4b93f01"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgb66608c" class="outline-3">
|
||||
<h3 id="orgb66608c"><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 \(\mathbf{R}_i\)
|
||||
@ -2377,7 +2377,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org134acb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3de6945" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21b2969" class="outline-2">
|
||||
<h2 id="org21b2969"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org0087152" class="outline-2">
|
||||
<h2 id="org0087152"><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-org165c05c" class="outline-3">
|
||||
<h3 id="org165c05c"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org578e052" class="outline-3">
|
||||
<h3 id="org578e052"><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-org8006839" class="outline-4">
|
||||
<h4 id="org8006839"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org8b62665" class="outline-4">
|
||||
<h4 id="org8b62665"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org2567274" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c4a668" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8180c6c" class="outline-4">
|
||||
<h4 id="org8180c6c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2da89e4" class="outline-4">
|
||||
<h4 id="org2da89e4"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orga8cf663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb95bcb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9882d34" class="outline-4">
|
||||
<h4 id="org9882d34"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org60ce825" class="outline-4">
|
||||
<h4 id="org60ce825"><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> (
|
||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org439b620" class="outline-3">
|
||||
<h3 id="org439b620"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org8a58a21" class="outline-3">
|
||||
<h3 id="org8a58a21"><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-orgb0d26da" class="outline-4">
|
||||
<h4 id="orgb0d26da"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org824af8a" class="outline-4">
|
||||
<h4 id="org824af8a"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgf31f606" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36a551b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf1e2bd" class="outline-4">
|
||||
<h4 id="orgcf1e2bd"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgda34edd" class="outline-4">
|
||||
<h4 id="orgda34edd"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org9eeb4d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org503b582" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4fbeffc" class="outline-4">
|
||||
<h4 id="org4fbeffc"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org58120d8" class="outline-4">
|
||||
<h4 id="org58120d8"><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> (
|
||||
@ -4101,7 +4101,7 @@ 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: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
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>
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgef3f16a">-</a></li>
|
||||
<li><a href="#org2bd0921">1. Data types</a>
|
||||
<li><a href="#orgf7805e0">-</a></li>
|
||||
<li><a href="#orgd6a96af">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdd06f0">1.1. Vector</a></li>
|
||||
<li><a href="#org7345738">1.2. Matrix</a></li>
|
||||
<li><a href="#org082fa7e">1.3. Tensor</a></li>
|
||||
<li><a href="#org0434212">1.4. Reshaping</a>
|
||||
<li><a href="#org8fcfe5c">1.1. Vector</a></li>
|
||||
<li><a href="#org54f0496">1.2. Matrix</a></li>
|
||||
<li><a href="#org49aa69a">1.3. Tensor</a></li>
|
||||
<li><a href="#org8616b95">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb43a40e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org4de79d3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org84bfe3a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5046c5e">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd51d247">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org466d5d2">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org950aa9a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf3a549b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org42499fb">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org1e48bf9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga79a83f">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org3f89bc5">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70d61aa">1.5. Access macros</a></li>
|
||||
<li><a href="#org8b7a8f0">1.6. Set all elements</a>
|
||||
<li><a href="#orga892f56">1.5. Access macros</a></li>
|
||||
<li><a href="#org7a85388">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org72a1e9e">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6a6c732">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org3196abe">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org25cdb68">1.6.1. Vector</a></li>
|
||||
<li><a href="#org15a2b5e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org99388b0">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79e7a3a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org756577d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9af0db">2. Matrix operations</a>
|
||||
<li><a href="#org09c25b4">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org9e7ac9a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org82b86d0">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc8d4151">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org0920a7b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc0d2ab2">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgc238c4c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgef2bc80">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org4cfead7">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org286fe02">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org7898f08">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1be4f70">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgb2a803a">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1188297">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org67d446d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef3f16a" class="outline-2">
|
||||
<h2 id="orgef3f16a">-</h2>
|
||||
<div class="outline-text-2" id="text-orgef3f16a">
|
||||
<div id="outline-container-orgf7805e0" class="outline-2">
|
||||
<h2 id="orgf7805e0">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf7805e0">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bd0921" class="outline-2">
|
||||
<h2 id="org2bd0921"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgd6a96af" class="outline-2">
|
||||
<h2 id="orgd6a96af"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgbdd06f0" class="outline-3">
|
||||
<h3 id="orgbdd06f0"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org8fcfe5c" class="outline-3">
|
||||
<h3 id="org8fcfe5c"><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">
|
||||
|
||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7345738" class="outline-3">
|
||||
<h3 id="org7345738"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org54f0496" class="outline-3">
|
||||
<h3 id="org54f0496"><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">
|
||||
|
||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org082fa7e" class="outline-3">
|
||||
<h3 id="org082fa7e"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org49aa69a" class="outline-3">
|
||||
<h3 id="org49aa69a"><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">
|
||||
|
||||
@ -595,16 +595,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0434212" class="outline-3">
|
||||
<h3 id="org0434212"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org8616b95" class="outline-3">
|
||||
<h3 id="org8616b95"><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-orgb43a40e" class="outline-4">
|
||||
<h4 id="orgb43a40e"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org950aa9a" class="outline-4">
|
||||
<h4 id="org950aa9a"><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>
|
||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de79d3" class="outline-4">
|
||||
<h4 id="org4de79d3"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf3a549b" class="outline-4">
|
||||
<h4 id="orgf3a549b"><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>
|
||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84bfe3a" class="outline-4">
|
||||
<h4 id="org84bfe3a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org42499fb" class="outline-4">
|
||||
<h4 id="org42499fb"><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>
|
||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5046c5e" class="outline-4">
|
||||
<h4 id="org5046c5e"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org1e48bf9" class="outline-4">
|
||||
<h4 id="org1e48bf9"><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>
|
||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd51d247" class="outline-4">
|
||||
<h4 id="orgd51d247"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga79a83f" class="outline-4">
|
||||
<h4 id="orga79a83f"><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>
|
||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org466d5d2" class="outline-4">
|
||||
<h4 id="org466d5d2"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org3f89bc5" class="outline-4">
|
||||
<h4 id="org3f89bc5"><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>
|
||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d61aa" class="outline-3">
|
||||
<h3 id="org70d61aa"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orga892f56" class="outline-3">
|
||||
<h3 id="orga892f56"><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
|
||||
@ -727,12 +727,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b7a8f0" class="outline-3">
|
||||
<h3 id="org8b7a8f0"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org7a85388" class="outline-3">
|
||||
<h3 id="org7a85388"><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-org72a1e9e" class="outline-4">
|
||||
<h4 id="org72a1e9e"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org25cdb68" class="outline-4">
|
||||
<h4 id="org25cdb68"><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>
|
||||
@ -742,8 +742,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a6c732" class="outline-4">
|
||||
<h4 id="org6a6c732"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org15a2b5e" class="outline-4">
|
||||
<h4 id="org15a2b5e"><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>
|
||||
@ -753,8 +753,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3196abe" class="outline-4">
|
||||
<h4 id="org3196abe"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org99388b0" class="outline-4">
|
||||
<h4 id="org99388b0"><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>
|
||||
@ -765,8 +765,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79e7a3a" class="outline-3">
|
||||
<h3 id="org79e7a3a"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org756577d" class="outline-3">
|
||||
<h3 id="org756577d"><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>
|
||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9af0db" class="outline-2">
|
||||
<h2 id="orge9af0db"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org09c25b4" class="outline-2">
|
||||
<h2 id="org09c25b4"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9e7ac9a" class="outline-3">
|
||||
<h3 id="org9e7ac9a"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgc238c4c" class="outline-3">
|
||||
<h3 id="orgc238c4c"><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:
|
||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgbfc9322" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51cda4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82b86d0" class="outline-3">
|
||||
<h3 id="org82b86d0"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgef2bc80" class="outline-3">
|
||||
<h3 id="orgef2bc80"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1035,7 +1035,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org9e1d5da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org061112c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8d4151" class="outline-3">
|
||||
<h3 id="orgc8d4151"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org4cfead7" class="outline-3">
|
||||
<h3 id="org4cfead7"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgaf2cd84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8d046a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0920a7b" class="outline-3">
|
||||
<h3 id="org0920a7b"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org286fe02" class="outline-3">
|
||||
<h3 id="org286fe02"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1347,7 +1347,7 @@ 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="orgf80845c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5cadb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d2ab2" class="outline-3">
|
||||
<h3 id="orgc0d2ab2"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org7898f08" class="outline-3">
|
||||
<h3 id="org7898f08"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org4b2dd16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org177df0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1be4f70" class="outline-4">
|
||||
<h4 id="org1be4f70"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgb2a803a" class="outline-4">
|
||||
<h4 id="orgb2a803a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1188297" class="outline-3">
|
||||
<h3 id="org1188297"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org67d446d" class="outline-3">
|
||||
<h3 id="org67d446d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1745,7 +1745,7 @@ 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: 2022-12-20 Tue 10:36</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org854a319">1. Context handling</a>
|
||||
<li><a href="#org7a5cb83">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org42ce2a6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd4b37d5">1.2. Creation</a></li>
|
||||
<li><a href="#org4136c9c">1.3. Locking</a></li>
|
||||
<li><a href="#org719e43d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8256e2c">1.5. Destroy</a></li>
|
||||
<li><a href="#org983ea50">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc1c4e4d">1.2. Creation</a></li>
|
||||
<li><a href="#orgd48f44d">1.3. Locking</a></li>
|
||||
<li><a href="#org36dbb9c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgba05bb4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org854a319" class="outline-2">
|
||||
<h2 id="org854a319"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org7a5cb83" class="outline-2">
|
||||
<h2 id="org7a5cb83"><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,
|
||||
@ -351,7 +351,7 @@ 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="org6d75d61"><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="org1169826"><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>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42ce2a6" class="outline-3">
|
||||
<h3 id="org42ce2a6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org983ea50" class="outline-3">
|
||||
<h3 id="org983ea50"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ 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="#orgd4b37d5"><code>qmckl_context_create</code></a> <a href="#org8256e2c"><code>qmckl_context_destroy</code></a> and <a href="#org719e43d"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgc1c4e4d"><code>qmckl_context_create</code></a> <a href="#orgba05bb4"><code>qmckl_context_destroy</code></a> and <a href="#org36dbb9c"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4b37d5" class="outline-3">
|
||||
<h3 id="orgd4b37d5"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgc1c4e4d" class="outline-3">
|
||||
<h3 id="orgc1c4e4d"><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.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4136c9c" class="outline-3">
|
||||
<h3 id="org4136c9c"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgd48f44d" class="outline-3">
|
||||
<h3 id="orgd48f44d"><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
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org719e43d" class="outline-3">
|
||||
<h3 id="org719e43d"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org36dbb9c" class="outline-3">
|
||||
<h3 id="org36dbb9c"><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
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8256e2c" class="outline-3">
|
||||
<h3 id="org8256e2c"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgba05bb4" class="outline-3">
|
||||
<h3 id="orgba05bb4"><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.
|
||||
@ -490,7 +490,7 @@ 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: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgaa7aad6">1. Context</a>
|
||||
<li><a href="#org6bd9869">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org67c83c1">1.1. Data structure</a></li>
|
||||
<li><a href="#org560fc4d">1.2. Access functions</a></li>
|
||||
<li><a href="#org235a5ed">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgaadbd3c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1fb6cc1">1.5. Test</a></li>
|
||||
<li><a href="#org14c98aa">1.1. Data structure</a></li>
|
||||
<li><a href="#org7592722">1.2. Access functions</a></li>
|
||||
<li><a href="#org0e3320c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org652b8e6">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org44edc39">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52eb47d">2. Computation</a>
|
||||
<li><a href="#org2c9f3e1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org85c1ca0">2.1. Determinant matrix</a>
|
||||
<li><a href="#org1189e76">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4e210f6">2.1.1. Get</a></li>
|
||||
<li><a href="#org26a870e">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb8d2fe1">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbdf7d41">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb4e1a72">2.1.5. Test</a></li>
|
||||
<li><a href="#org5ae16ae">2.1.1. Get</a></li>
|
||||
<li><a href="#org4903946">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb7bceb0">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2c01362">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org721b44e">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2e06e1">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org7052436">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2da19a9">2.2.1. Get</a></li>
|
||||
<li><a href="#org018f58b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3b6a62d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5dc542f">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orged7b3fa">2.2.1. Get</a></li>
|
||||
<li><a href="#org634e9e2">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga2a7c57">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org3c70fcf">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa7aad6" class="outline-2">
|
||||
<h2 id="orgaa7aad6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6bd9869" class="outline-2">
|
||||
<h2 id="org6bd9869"><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:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67c83c1" class="outline-3">
|
||||
<h3 id="org67c83c1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org14c98aa" class="outline-3">
|
||||
<h3 id="org14c98aa"><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> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org560fc4d" class="outline-3">
|
||||
<h3 id="org560fc4d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7592722" class="outline-3">
|
||||
<h3 id="org7592722"><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
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235a5ed" class="outline-3">
|
||||
<h3 id="org235a5ed"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0e3320c" class="outline-3">
|
||||
<h3 id="org0e3320c"><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
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaadbd3c" class="outline-3">
|
||||
<h3 id="orgaadbd3c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org652b8e6" class="outline-3">
|
||||
<h3 id="org652b8e6"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1fb6cc1" class="outline-3">
|
||||
<h3 id="org1fb6cc1"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org44edc39" class="outline-3">
|
||||
<h3 id="org44edc39"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org52eb47d" class="outline-2">
|
||||
<h2 id="org52eb47d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2c9f3e1" class="outline-2">
|
||||
<h2 id="org2c9f3e1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org85c1ca0" class="outline-3">
|
||||
<h3 id="org85c1ca0"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org1189e76" class="outline-3">
|
||||
<h3 id="org1189e76"><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-org4e210f6" class="outline-4">
|
||||
<h4 id="org4e210f6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5ae16ae" class="outline-4">
|
||||
<h4 id="org5ae16ae"><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>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26a870e" class="outline-4">
|
||||
<h4 id="org26a870e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4903946" class="outline-4">
|
||||
<h4 id="org4903946"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8d2fe1" class="outline-4">
|
||||
<h4 id="orgb8d2fe1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgb7bceb0" class="outline-4">
|
||||
<h4 id="orgb7bceb0"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org645e220" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org548cebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdf7d41" class="outline-4">
|
||||
<h4 id="orgbdf7d41"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2c01362" class="outline-4">
|
||||
<h4 id="org2c01362"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org93e0441" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb1966f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4e1a72" class="outline-4">
|
||||
<h4 id="orgb4e1a72"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org721b44e" class="outline-4">
|
||||
<h4 id="org721b44e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2e06e1" class="outline-3">
|
||||
<h3 id="orga2e06e1"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org7052436" class="outline-3">
|
||||
<h3 id="org7052436"><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-org2da19a9" class="outline-4">
|
||||
<h4 id="org2da19a9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orged7b3fa" class="outline-4">
|
||||
<h4 id="orged7b3fa"><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>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org018f58b" class="outline-4">
|
||||
<h4 id="org018f58b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org634e9e2" class="outline-4">
|
||||
<h4 id="org634e9e2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b6a62d" class="outline-4">
|
||||
<h4 id="org3b6a62d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga2a7c57" class="outline-4">
|
||||
<h4 id="orga2a7c57"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orge9b033d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9324bd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dc542f" class="outline-4">
|
||||
<h4 id="org5dc542f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org3c70fcf" class="outline-4">
|
||||
<h4 id="org3c70fcf"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgf1b72ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8cef3bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgff2dd43">1. Squared distance</a>
|
||||
<li><a href="#orgd451075">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7b2582a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd402d03">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgafb9db2">1.1.1. Performance</a></li>
|
||||
<li><a href="#org9c333dc">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc85749d">2. Distance</a>
|
||||
<li><a href="#org136a350">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6c91655">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgda7d1ae">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc30fe63">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc878a72">2.1.2. C header</a></li>
|
||||
<li><a href="#org06840e3">2.1.3. Source</a></li>
|
||||
<li><a href="#orgcae9ce7">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgf5f4f45">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge0263a6">2.1.2. C header</a></li>
|
||||
<li><a href="#org45afd23">2.1.3. Source</a></li>
|
||||
<li><a href="#org5202f80">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabbb314">3. Rescaled Distance</a>
|
||||
<li><a href="#org09f4082">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org41fd5de">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orge1274e8">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2f88d3e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc9a9192">3.1.2. C header</a></li>
|
||||
<li><a href="#org8b8e591">3.1.3. Source</a></li>
|
||||
<li><a href="#org4c92637">3.1.4. Performance</a></li>
|
||||
<li><a href="#org51e88ef">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8647861">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb82a711">3.1.3. Source</a></li>
|
||||
<li><a href="#orge1e03d1">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org662a195">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org309075e">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org6301df9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orge02b041">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff2dd43" class="outline-2">
|
||||
<h2 id="orgff2dd43"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgd451075" class="outline-2">
|
||||
<h2 id="orgd451075"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7b2582a" class="outline-3">
|
||||
<h3 id="org7b2582a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd402d03" class="outline-3">
|
||||
<h3 id="orgd402d03"><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
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb57f55d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org109ea6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafb9db2" class="outline-4">
|
||||
<h4 id="orgafb9db2"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org9c333dc" class="outline-4">
|
||||
<h4 id="org9c333dc"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc85749d" class="outline-2">
|
||||
<h2 id="orgc85749d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org136a350" class="outline-2">
|
||||
<h2 id="org136a350"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6c91655" class="outline-3">
|
||||
<h3 id="org6c91655"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgda7d1ae" class="outline-3">
|
||||
<h3 id="orgda7d1ae"><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
|
||||
@ -706,7 +706,7 @@ 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="orge855c08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org220885f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc30fe63" class="outline-4">
|
||||
<h4 id="orgc30fe63"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf5f4f45" class="outline-4">
|
||||
<h4 id="orgf5f4f45"><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>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc878a72" class="outline-4">
|
||||
<h4 id="orgc878a72"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge0263a6" class="outline-4">
|
||||
<h4 id="orge0263a6"><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> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06840e3" class="outline-4">
|
||||
<h4 id="org06840e3"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org45afd23" class="outline-4">
|
||||
<h4 id="org45afd23"><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>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcae9ce7" class="outline-4">
|
||||
<h4 id="orgcae9ce7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5202f80" class="outline-4">
|
||||
<h4 id="org5202f80"><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.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabbb314" class="outline-2">
|
||||
<h2 id="orgabbb314"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org09f4082" class="outline-2">
|
||||
<h2 id="org09f4082"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org41fd5de" class="outline-3">
|
||||
<h3 id="org41fd5de"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orge1274e8" class="outline-3">
|
||||
<h3 id="orge1274e8"><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
|
||||
@ -1049,7 +1049,7 @@ 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="orga359db7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9a9d32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f88d3e" class="outline-4">
|
||||
<h4 id="org2f88d3e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org51e88ef" class="outline-4">
|
||||
<h4 id="org51e88ef"><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>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9a9192" class="outline-4">
|
||||
<h4 id="orgc9a9192"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8647861" class="outline-4">
|
||||
<h4 id="org8647861"><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> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b8e591" class="outline-4">
|
||||
<h4 id="org8b8e591"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb82a711" class="outline-4">
|
||||
<h4 id="orgb82a711"><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>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c92637" class="outline-4">
|
||||
<h4 id="org4c92637"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge1e03d1" class="outline-4">
|
||||
<h4 id="orge1e03d1"><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.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org662a195" class="outline-2">
|
||||
<h2 id="org662a195"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org309075e" class="outline-2">
|
||||
<h2 id="org309075e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6301df9" class="outline-3">
|
||||
<h3 id="org6301df9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orge02b041" class="outline-3">
|
||||
<h3 id="orge02b041"><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
|
||||
@ -1451,7 +1451,7 @@ 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="org0c0a419" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b3846e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ 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: 2022-12-20 Tue 10:36</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc6b4ef8">1. Context</a>
|
||||
<li><a href="#org02a80b6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd3136f">1.1. Data structure</a></li>
|
||||
<li><a href="#org27fe7b3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org76b796c">1.3. Access functions</a>
|
||||
<li><a href="#org8f06699">1.1. Data structure</a></li>
|
||||
<li><a href="#org4f96150">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2dbea03">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga42bcfb">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org074336f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7f65b3e">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org9dd5cb7">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org9581859">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org3ec379f">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9caadc9">1.4. Test</a></li>
|
||||
<li><a href="#orgd47c467">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf42cfea">2. Computation</a>
|
||||
<li><a href="#orgbba2780">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9b764f6">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orge283659">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3421844">2.1.1. Get</a></li>
|
||||
<li><a href="#org7c768ad">2.1.2. Compute</a></li>
|
||||
<li><a href="#orged497eb">2.1.3. Test</a></li>
|
||||
<li><a href="#orgace233f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1f4405">2.1.2. Compute</a></li>
|
||||
<li><a href="#org477266c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d87613">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org1798773">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge81c8ae">2.2.1. Get</a></li>
|
||||
<li><a href="#org84acc7c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd48036c">2.2.3. Test</a></li>
|
||||
<li><a href="#org76ff997">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf686019">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5a53f95">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9730c48">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org6cccaab">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2dcd33b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf64d6d0">2.3.2. Compute</a></li>
|
||||
<li><a href="#orged79ab9">2.3.3. Test</a></li>
|
||||
<li><a href="#org0f3d190">2.3.1. Get</a></li>
|
||||
<li><a href="#org19c84d6">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga787112">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26a77c1">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgae6e185">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6028a8e">2.4.1. Get</a></li>
|
||||
<li><a href="#org39a9cd3">2.4.2. Compute</a></li>
|
||||
<li><a href="#org23dbb3d">2.4.3. Test</a></li>
|
||||
<li><a href="#org6e66764">2.4.1. Get</a></li>
|
||||
<li><a href="#org04346f7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4b95b1f">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org401624e">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org3da3609">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b4ef8" class="outline-2">
|
||||
<h2 id="orgc6b4ef8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org02a80b6" class="outline-2">
|
||||
<h2 id="org02a80b6"><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:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd3136f" class="outline-3">
|
||||
<h3 id="orgcd3136f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8f06699" class="outline-3">
|
||||
<h3 id="org8f06699"><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">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27fe7b3" class="outline-3">
|
||||
<h3 id="org27fe7b3"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4f96150" class="outline-3">
|
||||
<h3 id="org4f96150"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76b796c" class="outline-3">
|
||||
<h3 id="org76b796c"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org2dbea03" class="outline-3">
|
||||
<h3 id="org2dbea03"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga42bcfb" class="outline-4">
|
||||
<h4 id="orga42bcfb"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org9dd5cb7" class="outline-4">
|
||||
<h4 id="org9dd5cb7"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org074336f" class="outline-4">
|
||||
<h4 id="org074336f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org9581859" class="outline-4">
|
||||
<h4 id="org9581859"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f65b3e" class="outline-4">
|
||||
<h4 id="org7f65b3e"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org3ec379f" class="outline-4">
|
||||
<h4 id="org3ec379f"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9caadc9" class="outline-3">
|
||||
<h3 id="org9caadc9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd47c467" class="outline-3">
|
||||
<h3 id="orgd47c467"><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> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf42cfea" class="outline-2">
|
||||
<h2 id="orgf42cfea"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbba2780" class="outline-2">
|
||||
<h2 id="orgbba2780"><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
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b764f6" class="outline-3">
|
||||
<h3 id="org9b764f6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orge283659" class="outline-3">
|
||||
<h3 id="orge283659"><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-org3421844" class="outline-4">
|
||||
<h4 id="org3421844"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgace233f" class="outline-4">
|
||||
<h4 id="orgace233f"><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>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c768ad" class="outline-4">
|
||||
<h4 id="org7c768ad"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd1f4405" class="outline-4">
|
||||
<h4 id="orgd1f4405"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6e7ed5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7603c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged497eb" class="outline-4">
|
||||
<h4 id="orged497eb"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org477266c" class="outline-4">
|
||||
<h4 id="org477266c"><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>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d87613" class="outline-3">
|
||||
<h3 id="org1d87613"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org1798773" class="outline-3">
|
||||
<h3 id="org1798773"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge81c8ae" class="outline-4">
|
||||
<h4 id="orge81c8ae"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org76ff997" class="outline-4">
|
||||
<h4 id="org76ff997"><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_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>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84acc7c" class="outline-4">
|
||||
<h4 id="org84acc7c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf686019" class="outline-4">
|
||||
<h4 id="orgf686019"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgd30ac8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac69fcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd48036c" class="outline-4">
|
||||
<h4 id="orgd48036c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5a53f95" class="outline-4">
|
||||
<h4 id="org5a53f95"><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: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9730c48" class="outline-3">
|
||||
<h3 id="org9730c48"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org6cccaab" class="outline-3">
|
||||
<h3 id="org6cccaab"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org2dcd33b" class="outline-4">
|
||||
<h4 id="org2dcd33b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0f3d190" class="outline-4">
|
||||
<h4 id="org0f3d190"><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_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>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf64d6d0" class="outline-4">
|
||||
<h4 id="orgf64d6d0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org19c84d6" class="outline-4">
|
||||
<h4 id="org19c84d6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8609e6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2eafd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged79ab9" class="outline-4">
|
||||
<h4 id="orged79ab9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orga787112" class="outline-4">
|
||||
<h4 id="orga787112"><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">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26a77c1" class="outline-3">
|
||||
<h3 id="org26a77c1"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgae6e185" class="outline-3">
|
||||
<h3 id="orgae6e185"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6028a8e" class="outline-4">
|
||||
<h4 id="org6028a8e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6e66764" class="outline-4">
|
||||
<h4 id="org6e66764"><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_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>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39a9cd3" class="outline-4">
|
||||
<h4 id="org39a9cd3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org04346f7" class="outline-4">
|
||||
<h4 id="org04346f7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8773f5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4acfcef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23dbb3d" class="outline-4">
|
||||
<h4 id="org23dbb3d"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org4b95b1f" class="outline-4">
|
||||
<h4 id="org4b95b1f"><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;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org401624e" class="outline-3">
|
||||
<h3 id="org401624e"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org3da3609" class="outline-3">
|
||||
<h3 id="org3da3609"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge885c89">-</a></li>
|
||||
<li><a href="#org2573fe9">1. Decoding errors</a></li>
|
||||
<li><a href="#orgdfe15cb">2. Data structure in context</a></li>
|
||||
<li><a href="#org47fcc94">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5db8348">4. Get the error</a></li>
|
||||
<li><a href="#org027fe62">5. Failing</a></li>
|
||||
<li><a href="#orga36b182">6. Last error</a>
|
||||
<li><a href="#org339a1d6">-</a></li>
|
||||
<li><a href="#org006a759">1. Decoding errors</a></li>
|
||||
<li><a href="#org8c7bc53">2. Data structure in context</a></li>
|
||||
<li><a href="#orgbeea595">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgcc80c83">4. Get the error</a></li>
|
||||
<li><a href="#org742e3d8">5. Failing</a></li>
|
||||
<li><a href="#orgad37b25">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org315df6b">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd0dc119">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f66245">7. Helper functions for debugging</a>
|
||||
<li><a href="#org07a9dc0">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org640b150">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2eef4e3">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge885c89" class="outline-2">
|
||||
<h2 id="orge885c89">-</h2>
|
||||
<div class="outline-text-2" id="text-orge885c89">
|
||||
<div id="outline-container-org339a1d6" class="outline-2">
|
||||
<h2 id="org339a1d6">-</h2>
|
||||
<div class="outline-text-2" id="text-org339a1d6">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ 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="orga87e8ed"><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="org94914e9"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgaf6676b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org108ddb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2573fe9" class="outline-2">
|
||||
<h2 id="org2573fe9"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org006a759" class="outline-2">
|
||||
<h2 id="org006a759"><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
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdfe15cb" class="outline-2">
|
||||
<h2 id="orgdfe15cb"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8c7bc53" class="outline-2">
|
||||
<h2 id="org8c7bc53"><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
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47fcc94" class="outline-2">
|
||||
<h2 id="org47fcc94"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgbeea595" class="outline-2">
|
||||
<h2 id="orgbeea595"><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>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5db8348" class="outline-2">
|
||||
<h2 id="org5db8348"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgcc80c83" class="outline-2">
|
||||
<h2 id="orgcc80c83"><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
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org027fe62" class="outline-2">
|
||||
<h2 id="org027fe62"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org742e3d8" class="outline-2">
|
||||
<h2 id="org742e3d8"><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
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga36b182" class="outline-2">
|
||||
<h2 id="orga36b182"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgad37b25" class="outline-2">
|
||||
<h2 id="orgad37b25"><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>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org315df6b" class="outline-3">
|
||||
<h3 id="org315df6b"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd0dc119" class="outline-3">
|
||||
<h3 id="orgd0dc119"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f66245" class="outline-2">
|
||||
<h2 id="org5f66245"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org07a9dc0" class="outline-2">
|
||||
<h2 id="org07a9dc0"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org640b150" class="outline-3">
|
||||
<h3 id="org640b150"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2eef4e3" class="outline-3">
|
||||
<h3 id="org2eef4e3"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0c2c83b">1. Python</a>
|
||||
<li><a href="#orgf9463e7">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb0dfb3">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgdebb5fc">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05d86c6">2. Fortran</a>
|
||||
<li><a href="#orge2d86e9">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org4f27d09">2.1. Checking errors</a></li>
|
||||
<li><a href="#org29183fc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org110b52f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgff8c4fd">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c2c83b" class="outline-2">
|
||||
<h2 id="org0c2c83b"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgf9463e7" class="outline-2">
|
||||
<h2 id="orgf9463e7"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgbb0dfb3" class="outline-3">
|
||||
<h3 id="orgbb0dfb3"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgdebb5fc" class="outline-3">
|
||||
<h3 id="orgdebb5fc"><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
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05d86c6" class="outline-2">
|
||||
<h2 id="org05d86c6"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orge2d86e9" class="outline-2">
|
||||
<h2 id="orge2d86e9"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4f27d09" class="outline-3">
|
||||
<h3 id="org4f27d09"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org110b52f" class="outline-3">
|
||||
<h3 id="org110b52f"><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
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orga4de6ee"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org479f48c"><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>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29183fc" class="outline-3">
|
||||
<h3 id="org29183fc"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgff8c4fd" class="outline-3">
|
||||
<h3 id="orgff8c4fd"><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
|
||||
@ -794,7 +794,7 @@ 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: 2022-12-20 Tue 10:36</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd3bedee">1. Context</a>
|
||||
<li><a href="#org8e6c063">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd819025">1.1. Data structure</a></li>
|
||||
<li><a href="#org75a7b8a">1.2. Access functions</a></li>
|
||||
<li><a href="#org86d22cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org66de9d2">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd90ead8">2. Computation</a>
|
||||
<li><a href="#orgf4c4150">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org20546c7">2.1. Kinetic energy</a>
|
||||
<li><a href="#org6adffb9">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgafa3b6f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgea10343">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf991108">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4d7ccbf">2.1.4. Test</a></li>
|
||||
<li><a href="#org4bbfe03">2.1.1. Get</a></li>
|
||||
<li><a href="#org388ec73">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3d6b2ea">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org56f2a3e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org780d0e6">2.2. Potential energy</a>
|
||||
<li><a href="#org4674ca9">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1ff4093">2.2.1. Get</a></li>
|
||||
<li><a href="#org41c3b83">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9b5fb86">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd961570">2.2.4. Test</a></li>
|
||||
<li><a href="#org4d9e8fe">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf7df747">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6823da2">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0a50891">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf72574b">2.3. Local energy</a>
|
||||
<li><a href="#orgabc3a79">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd32918a">2.3.1. Get</a></li>
|
||||
<li><a href="#org3d11aa2">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge28793e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org24b3c36">2.3.4. Test</a></li>
|
||||
<li><a href="#org2a6f2b4">2.3.1. Get</a></li>
|
||||
<li><a href="#org5f8fd4c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3de29ef">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org071e389">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab1b39b">2.4. Drift vector</a>
|
||||
<li><a href="#org5736bb1">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org558ebb8">2.4.1. Get</a></li>
|
||||
<li><a href="#org6aedaef">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2810f8a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga7798fe">2.4.4. Test</a></li>
|
||||
<li><a href="#orge889322">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc67fdaa">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc60451b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org6e9cafb">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3bedee" class="outline-2">
|
||||
<h2 id="orgd3bedee"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8e6c063" class="outline-2">
|
||||
<h2 id="org8e6c063"><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:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd819025" class="outline-3">
|
||||
<h3 id="orgd819025"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org86d22cc" class="outline-3">
|
||||
<h3 id="org86d22cc"><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> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75a7b8a" class="outline-3">
|
||||
<h3 id="org75a7b8a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org66de9d2" class="outline-3">
|
||||
<h3 id="org66de9d2"><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 local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90ead8" class="outline-2">
|
||||
<h2 id="orgd90ead8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf4c4150" class="outline-2">
|
||||
<h2 id="orgf4c4150"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org20546c7" class="outline-3">
|
||||
<h3 id="org20546c7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org6adffb9" class="outline-3">
|
||||
<h3 id="org6adffb9"><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:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafa3b6f" class="outline-4">
|
||||
<h4 id="orgafa3b6f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4bbfe03" class="outline-4">
|
||||
<h4 id="org4bbfe03"><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>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea10343" class="outline-4">
|
||||
<h4 id="orgea10343"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org388ec73" class="outline-4">
|
||||
<h4 id="org388ec73"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf991108" class="outline-4">
|
||||
<h4 id="orgf991108"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3d6b2ea" class="outline-4">
|
||||
<h4 id="org3d6b2ea"><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="org43b8552" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43adb3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d7ccbf" class="outline-4">
|
||||
<h4 id="org4d7ccbf"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org56f2a3e" class="outline-4">
|
||||
<h4 id="org56f2a3e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org780d0e6" class="outline-3">
|
||||
<h3 id="org780d0e6"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org4674ca9" class="outline-3">
|
||||
<h3 id="org4674ca9"><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
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ff4093" class="outline-4">
|
||||
<h4 id="org1ff4093"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4d9e8fe" class="outline-4">
|
||||
<h4 id="org4d9e8fe"><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>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41c3b83" class="outline-4">
|
||||
<h4 id="org41c3b83"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf7df747" class="outline-4">
|
||||
<h4 id="orgf7df747"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b5fb86" class="outline-4">
|
||||
<h4 id="org9b5fb86"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org6823da2" class="outline-4">
|
||||
<h4 id="org6823da2"><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="orgb080c7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53ade4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd961570" class="outline-4">
|
||||
<h4 id="orgd961570"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0a50891" class="outline-4">
|
||||
<h4 id="org0a50891"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf72574b" class="outline-3">
|
||||
<h3 id="orgf72574b"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgabc3a79" class="outline-3">
|
||||
<h3 id="orgabc3a79"><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.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd32918a" class="outline-4">
|
||||
<h4 id="orgd32918a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2a6f2b4" class="outline-4">
|
||||
<h4 id="org2a6f2b4"><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>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d11aa2" class="outline-4">
|
||||
<h4 id="org3d11aa2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org5f8fd4c" class="outline-4">
|
||||
<h4 id="org5f8fd4c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge28793e" class="outline-4">
|
||||
<h4 id="orge28793e"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org3de29ef" class="outline-4">
|
||||
<h4 id="org3de29ef"><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="org03986d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1be1849" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24b3c36" class="outline-4">
|
||||
<h4 id="org24b3c36"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org071e389" class="outline-4">
|
||||
<h4 id="org071e389"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgab1b39b" class="outline-3">
|
||||
<h3 id="orgab1b39b"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org5736bb1" class="outline-3">
|
||||
<h3 id="org5736bb1"><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
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org558ebb8" class="outline-4">
|
||||
<h4 id="org558ebb8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge889322" class="outline-4">
|
||||
<h4 id="orge889322"><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>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aedaef" class="outline-4">
|
||||
<h4 id="org6aedaef"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc67fdaa" class="outline-4">
|
||||
<h4 id="orgc67fdaa"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2810f8a" class="outline-4">
|
||||
<h4 id="org2810f8a"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgc60451b" class="outline-4">
|
||||
<h4 id="orgc60451b"><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="org1cc8e8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd2e71a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7798fe" class="outline-4">
|
||||
<h4 id="orga7798fe"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org6e9cafb" class="outline-4">
|
||||
<h4 id="org6e9cafb"><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: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgde9b047">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org581d4bc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf9ac049">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgd603707">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orge2abe44">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgdba052c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org8efd969">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgfaecb61">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde9b047" class="outline-2">
|
||||
<h2 id="orgde9b047"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge2abe44" class="outline-2">
|
||||
<h2 id="orge2abe44"><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
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org581d4bc" class="outline-2">
|
||||
<h2 id="org581d4bc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgdba052c" class="outline-2">
|
||||
<h2 id="orgdba052c"><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
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9ac049" class="outline-2">
|
||||
<h2 id="orgf9ac049"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org8efd969" class="outline-2">
|
||||
<h2 id="org8efd969"><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
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd603707" class="outline-2">
|
||||
<h2 id="orgd603707"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgfaecb61" class="outline-2">
|
||||
<h2 id="orgfaecb61"><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
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
134
qmckl_mo.html
134
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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -324,54 +324,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga09255b">1. Context</a>
|
||||
<li><a href="#orgda05ded">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0d6edd5">1.1. Data structure</a></li>
|
||||
<li><a href="#org81e9075">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org67da1b9">1.3. Access functions</a>
|
||||
<li><a href="#org0b9f24c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgde4a03a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org951ac23">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7ac2535">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orge46d9d8">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ff00ec">1.4. Update</a>
|
||||
<li><a href="#org9576b8d">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org1afc447">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org4fe4ae5">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb107ca">2. Computation</a>
|
||||
<li><a href="#org3cdfb3b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org910426c">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgadf14fe">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf00c648">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf35783b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgaf5697a">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgec5c847">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org1854777">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd336797">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb02cf06">2.1.3. Compute</a></li>
|
||||
<li><a href="#org31b96b5">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3bc196">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgfd97091">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga3e37c3">2.2.1. Get</a></li>
|
||||
<li><a href="#org87f45db">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgff3abfd">2.2.3. Compute</a></li>
|
||||
<li><a href="#org72df848">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org4b94d60">2.2.1. Get</a></li>
|
||||
<li><a href="#org119b958">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgab5b7f5">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4c3fcc3">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf503abf">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org737bf05">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5d36a4">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#org1149fd2">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf089c3c">2.4. Test</a></li>
|
||||
<li><a href="#org9b412e1">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09255b" class="outline-2">
|
||||
<h2 id="orga09255b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgda05ded" class="outline-2">
|
||||
<h2 id="orgda05ded"><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:
|
||||
@ -451,8 +451,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d6edd5" class="outline-3">
|
||||
<h3 id="org0d6edd5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0b9f24c" class="outline-3">
|
||||
<h3 id="org0b9f24c"><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> {
|
||||
@ -504,8 +504,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81e9075" class="outline-3">
|
||||
<h3 id="org81e9075"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgde4a03a" class="outline-3">
|
||||
<h3 id="orgde4a03a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67da1b9" class="outline-3">
|
||||
<h3 id="org67da1b9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org951ac23" class="outline-3">
|
||||
<h3 id="org951ac23"><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
|
||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ac2535" class="outline-4">
|
||||
<h4 id="org7ac2535"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orge46d9d8" class="outline-4">
|
||||
<h4 id="orge46d9d8"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ff00ec" class="outline-3">
|
||||
<h3 id="org8ff00ec"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org9576b8d" class="outline-3">
|
||||
<h3 id="org9576b8d"><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
|
||||
@ -566,22 +566,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1afc447" class="outline-4">
|
||||
<h4 id="org1afc447"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org4fe4ae5" class="outline-4">
|
||||
<h4 id="org4fe4ae5"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb107ca" class="outline-2">
|
||||
<h2 id="orgfb107ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3cdfb3b" class="outline-2">
|
||||
<h2 id="org3cdfb3b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org910426c" class="outline-3">
|
||||
<h3 id="org910426c"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgadf14fe" class="outline-3">
|
||||
<h3 id="orgadf14fe"><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-orgf00c648" class="outline-4">
|
||||
<h4 id="orgf00c648"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1854777" class="outline-4">
|
||||
<h4 id="org1854777"><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>
|
||||
@ -605,8 +605,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf35783b" class="outline-4">
|
||||
<h4 id="orgf35783b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd336797" class="outline-4">
|
||||
<h4 id="orgd336797"><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>);
|
||||
@ -691,10 +691,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf5697a" class="outline-4">
|
||||
<h4 id="orgaf5697a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb02cf06" class="outline-4">
|
||||
<h4 id="orgb02cf06"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org53a01a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8df07b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -868,8 +868,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec5c847" class="outline-4">
|
||||
<h4 id="orgec5c847"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org31b96b5" class="outline-4">
|
||||
<h4 id="org31b96b5"><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
|
||||
@ -962,12 +962,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3bc196" class="outline-3">
|
||||
<h3 id="orgc3bc196"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgfd97091" class="outline-3">
|
||||
<h3 id="orgfd97091"><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-orga3e37c3" class="outline-4">
|
||||
<h4 id="orga3e37c3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4b94d60" class="outline-4">
|
||||
<h4 id="org4b94d60"><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>
|
||||
@ -991,8 +991,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87f45db" class="outline-4">
|
||||
<h4 id="org87f45db"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org119b958" class="outline-4">
|
||||
<h4 id="org119b958"><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>);
|
||||
@ -1076,10 +1076,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff3abfd" class="outline-4">
|
||||
<h4 id="orgff3abfd"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgab5b7f5" class="outline-4">
|
||||
<h4 id="orgab5b7f5"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga65acb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org432616c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1251,8 +1251,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72df848" class="outline-4">
|
||||
<h4 id="org72df848"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org4c3fcc3" class="outline-4">
|
||||
<h4 id="org4c3fcc3"><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
|
||||
@ -1398,8 +1398,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf503abf" class="outline-3">
|
||||
<h3 id="orgf503abf"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org737bf05" class="outline-3">
|
||||
<h3 id="org737bf05"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -1416,19 +1416,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5d36a4" class="outline-4">
|
||||
<h4 id="orgc5d36a4"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1149fd2" class="outline-4">
|
||||
<h4 id="org1149fd2"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf089c3c" class="outline-3">
|
||||
<h3 id="orgf089c3c"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org9b412e1" class="outline-3">
|
||||
<h3 id="org9b412e1"><span class="section-number-3">2.4</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf68f045">1. Context</a>
|
||||
<li><a href="#orgb1df90f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb095a74">1.1. Data structure</a></li>
|
||||
<li><a href="#org1b35b68">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb294ca4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org60874ad">1.4. Test</a></li>
|
||||
<li><a href="#orgb1b6f11">1.1. Data structure</a></li>
|
||||
<li><a href="#org3d0c56b">1.2. Access functions</a></li>
|
||||
<li><a href="#org34f8814">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf8c0bbb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4a6d91">2. Computation</a>
|
||||
<li><a href="#org3e606e8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org40ec1ce">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org49fd46e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9aa355b">2.1.1. Get</a></li>
|
||||
<li><a href="#org424b337">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge4498a2">2.1.3. Test</a></li>
|
||||
<li><a href="#org81ecab1">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc158f07">2.1.2. Compute</a></li>
|
||||
<li><a href="#org71bd2de">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88b79bb">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org1648e68">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc90a613">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd7145b1">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb0e1f62">2.2.3. Test</a></li>
|
||||
<li><a href="#orgffdeb94">2.2.1. Get</a></li>
|
||||
<li><a href="#org09911e0">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgaa00108">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf68f045" class="outline-2">
|
||||
<h2 id="orgf68f045"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb1df90f" class="outline-2">
|
||||
<h2 id="orgb1df90f"><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:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb095a74" class="outline-3">
|
||||
<h3 id="orgb095a74"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb1b6f11" class="outline-3">
|
||||
<h3 id="orgb1b6f11"><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> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b35b68" class="outline-3">
|
||||
<h3 id="org1b35b68"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3d0c56b" class="outline-3">
|
||||
<h3 id="org3d0c56b"><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
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb294ca4" class="outline-3">
|
||||
<h3 id="orgb294ca4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org34f8814" class="outline-3">
|
||||
<h3 id="org34f8814"><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
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60874ad" class="outline-3">
|
||||
<h3 id="org60874ad"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf8c0bbb" class="outline-3">
|
||||
<h3 id="orgf8c0bbb"><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;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a6d91" class="outline-2">
|
||||
<h2 id="orgd4a6d91"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3e606e8" class="outline-2">
|
||||
<h2 id="org3e606e8"><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
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40ec1ce" class="outline-3">
|
||||
<h3 id="org40ec1ce"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org49fd46e" class="outline-3">
|
||||
<h3 id="org49fd46e"><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-org9aa355b" class="outline-4">
|
||||
<h4 id="org9aa355b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org81ecab1" class="outline-4">
|
||||
<h4 id="org81ecab1"><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>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org424b337" class="outline-4">
|
||||
<h4 id="org424b337"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc158f07" class="outline-4">
|
||||
<h4 id="orgc158f07"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org30af24e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2490ad0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4498a2" class="outline-4">
|
||||
<h4 id="orge4498a2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org71bd2de" class="outline-4">
|
||||
<h4 id="org71bd2de"><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> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88b79bb" class="outline-3">
|
||||
<h3 id="org88b79bb"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org1648e68" class="outline-3">
|
||||
<h3 id="org1648e68"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc90a613" class="outline-4">
|
||||
<h4 id="orgc90a613"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgffdeb94" class="outline-4">
|
||||
<h4 id="orgffdeb94"><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_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>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7145b1" class="outline-4">
|
||||
<h4 id="orgd7145b1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org09911e0" class="outline-4">
|
||||
<h4 id="org09911e0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8ddad3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbc7866" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e1f62" class="outline-4">
|
||||
<h4 id="orgb0e1f62"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgaa00108" class="outline-4">
|
||||
<h4 id="orgaa00108"><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> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3cd5638">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd3e0087">2. Precision</a></li>
|
||||
<li><a href="#orgc045803">3. Range</a></li>
|
||||
<li><a href="#org35276c5">4. Helper functions</a></li>
|
||||
<li><a href="#org0207928">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgdf5bfb5">2. Precision</a></li>
|
||||
<li><a href="#orgd73086a">3. Range</a></li>
|
||||
<li><a href="#org623357f">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cd5638" class="outline-2">
|
||||
<h2 id="org3cd5638"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org0207928" class="outline-2">
|
||||
<h2 id="org0207928"><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
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org9015785" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a48c03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3e0087" class="outline-2">
|
||||
<h2 id="orgd3e0087"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgdf5bfb5" class="outline-2">
|
||||
<h2 id="orgdf5bfb5"><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
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc045803" class="outline-2">
|
||||
<h2 id="orgc045803"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgd73086a" class="outline-2">
|
||||
<h2 id="orgd73086a"><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
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org35276c5" class="outline-2">
|
||||
<h2 id="org35276c5"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org623357f" class="outline-2">
|
||||
<h2 id="org623357f"><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.
|
||||
@ -594,7 +594,7 @@ 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: 2022-12-20 Tue 10:36</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org34e629a">1. Context</a>
|
||||
<li><a href="#orge2e0f68">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org909aafc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaebcb54">1.2. Access functions</a>
|
||||
<li><a href="#org2f86e66">1.1. Data structure</a></li>
|
||||
<li><a href="#org498fffc">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org53a42b7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgda88a0b">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org3dc14ba">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org6683753">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b320e5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org00785d1">1.4. Test</a></li>
|
||||
<li><a href="#org173f499">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4412088">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34e629a" class="outline-2">
|
||||
<h2 id="org34e629a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge2e0f68" class="outline-2">
|
||||
<h2 id="orge2e0f68"><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:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org909aafc" class="outline-3">
|
||||
<h3 id="org909aafc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2f86e66" class="outline-3">
|
||||
<h3 id="org2f86e66"><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> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaebcb54" class="outline-3">
|
||||
<h3 id="orgaebcb54"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org498fffc" class="outline-3">
|
||||
<h3 id="org498fffc"><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
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53a42b7" class="outline-4">
|
||||
<h4 id="org53a42b7"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org3dc14ba" class="outline-4">
|
||||
<h4 id="org3dc14ba"><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.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda88a0b" class="outline-4">
|
||||
<h4 id="orgda88a0b"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org6683753" class="outline-4">
|
||||
<h4 id="org6683753"><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).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7b320e5" class="outline-3">
|
||||
<h3 id="org7b320e5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org173f499" class="outline-3">
|
||||
<h3 id="org173f499"><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
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org00785d1" class="outline-3">
|
||||
<h3 id="org00785d1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4412088" class="outline-3">
|
||||
<h3 id="org4412088"><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> */
|
||||
@ -715,7 +715,7 @@ 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: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -346,86 +346,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbe6332f">1. Headers</a></li>
|
||||
<li><a href="#org24c3803">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org3025e7a">1. Headers</a></li>
|
||||
<li><a href="#org54cf17f">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org80d5322">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgc707c16">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb29876b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc1ca382">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdf77c83">2.1.3. C source</a></li>
|
||||
<li><a href="#orgc9712eb">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd0a87fc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org33e639d">2.1.2. C header</a></li>
|
||||
<li><a href="#org8f32ee0">2.1.3. C source</a></li>
|
||||
<li><a href="#orgb64545b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65fab11">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgec6ac3d">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf61765">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgd304656">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org38b3330">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2196633">3.1.2. C header</a></li>
|
||||
<li><a href="#org601fbb6">3.1.3. C source</a></li>
|
||||
<li><a href="#org0f832e6">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb5789bb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org067d67e">3.1.2. C header</a></li>
|
||||
<li><a href="#org785e5fe">3.1.3. C source</a></li>
|
||||
<li><a href="#org21fccca">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42d498e">4. Woodbury 3x3</a>
|
||||
<li><a href="#org3f0062e">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org434930a">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgc6b958c">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgae7748c">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org2679254">4.1.2. C header</a></li>
|
||||
<li><a href="#orgee78cb8">4.1.3. C source</a></li>
|
||||
<li><a href="#org06427c5">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org3d22ce8">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb8be727">4.1.2. C header</a></li>
|
||||
<li><a href="#orgc3294a9">4.1.3. C source</a></li>
|
||||
<li><a href="#org6df53d5">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74f369e">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org169bce6">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org421347e">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org8fdf03c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcd6b98b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd9d6454">5.1.2. C header</a></li>
|
||||
<li><a href="#org64abb6d">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf0e9358">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc89956c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org8f2bf34">5.1.2. C header</a></li>
|
||||
<li><a href="#org7eae31a">5.1.3. C source</a></li>
|
||||
<li><a href="#org7d5e109">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdec193c">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org77a93d8">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org44ff6fd">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org9cfb722">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5e10943">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org48d204c">6.1.2. C header</a></li>
|
||||
<li><a href="#orgd3a7ca3">6.1.3. C source</a></li>
|
||||
<li><a href="#org4097e46">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org1badbee">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orge09b4b8">6.1.2. C header</a></li>
|
||||
<li><a href="#orgce3ce5e">6.1.3. C source</a></li>
|
||||
<li><a href="#org93551f3">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac89b8b">7. Helper Functions</a>
|
||||
<li><a href="#orgfd94413">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org79dc489">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orga7bfb4e">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org404b6b9">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org4bff221">7.1.2. C header</a></li>
|
||||
<li><a href="#orgcdd5756">7.1.3. C source</a></li>
|
||||
<li><a href="#org60cf66f">7.1.4. Performance</a></li>
|
||||
<li><a href="#org7175bc0">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orga06a3b8">7.1.2. C header</a></li>
|
||||
<li><a href="#org7982a33">7.1.3. C source</a></li>
|
||||
<li><a href="#org2d0dd12">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c74b53">8. End of files</a></li>
|
||||
<li><a href="#orgf4f4122">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe6332f" class="outline-2">
|
||||
<h2 id="orgbe6332f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org3025e7a" class="outline-2">
|
||||
<h2 id="org3025e7a"><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>
|
||||
@ -444,12 +444,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24c3803" class="outline-2">
|
||||
<h2 id="org24c3803"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org54cf17f" class="outline-2">
|
||||
<h2 id="org54cf17f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org80d5322" class="outline-3">
|
||||
<h3 id="org80d5322"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgc707c16" class="outline-3">
|
||||
<h3 id="orgc707c16"><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
|
||||
@ -491,7 +491,7 @@ 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="org1e1e87d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ed632a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -570,8 +570,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb29876b" class="outline-4">
|
||||
<h4 id="orgb29876b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd0a87fc" class="outline-4">
|
||||
<h4 id="orgd0a87fc"><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>
|
||||
@ -586,8 +586,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1ca382" class="outline-4">
|
||||
<h4 id="orgc1ca382"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org33e639d" class="outline-4">
|
||||
<h4 id="org33e639d"><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> (
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf77c83" class="outline-4">
|
||||
<h4 id="orgdf77c83"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8f32ee0" class="outline-4">
|
||||
<h4 id="org8f32ee0"><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>
|
||||
@ -624,7 +624,7 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgba9f958"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sherman_morrison_</span>{Dim}(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-c" id="org8d13de3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sherman_morrison_</span>{Dim}(<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;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -2692,8 +2692,8 @@ None
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9712eb" class="outline-4">
|
||||
<h4 id="orgc9712eb"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb64545b" class="outline-4">
|
||||
<h4 id="orgb64545b"><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
|
||||
@ -2705,12 +2705,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65fab11" class="outline-2">
|
||||
<h2 id="org65fab11"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgec6ac3d" class="outline-2">
|
||||
<h2 id="orgec6ac3d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgaf61765" class="outline-3">
|
||||
<h3 id="orgaf61765"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgd304656" class="outline-3">
|
||||
<h3 id="orgd304656"><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
|
||||
@ -2734,7 +2734,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org1403638" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbb12c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2806,8 +2806,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38b3330" class="outline-4">
|
||||
<h4 id="org38b3330"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb5789bb" class="outline-4">
|
||||
<h4 id="orgb5789bb"><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>
|
||||
@ -2821,8 +2821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2196633" class="outline-4">
|
||||
<h4 id="org2196633"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org067d67e" class="outline-4">
|
||||
<h4 id="org067d67e"><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> (
|
||||
@ -2839,8 +2839,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org601fbb6" class="outline-4">
|
||||
<h4 id="org601fbb6"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org785e5fe" class="outline-4">
|
||||
<h4 id="org785e5fe"><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>
|
||||
@ -2927,8 +2927,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f832e6" class="outline-4">
|
||||
<h4 id="org0f832e6"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org21fccca" class="outline-4">
|
||||
<h4 id="org21fccca"><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
|
||||
@ -2939,12 +2939,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42d498e" class="outline-2">
|
||||
<h2 id="org42d498e"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org3f0062e" class="outline-2">
|
||||
<h2 id="org3f0062e"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org434930a" class="outline-3">
|
||||
<h3 id="org434930a"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgc6b958c" class="outline-3">
|
||||
<h3 id="orgc6b958c"><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
|
||||
@ -2965,7 +2965,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org1f75cca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf5962f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3037,8 +3037,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae7748c" class="outline-4">
|
||||
<h4 id="orgae7748c"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3d22ce8" class="outline-4">
|
||||
<h4 id="org3d22ce8"><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>
|
||||
@ -3052,8 +3052,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2679254" class="outline-4">
|
||||
<h4 id="org2679254"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb8be727" class="outline-4">
|
||||
<h4 id="orgb8be727"><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> (
|
||||
@ -3070,8 +3070,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee78cb8" class="outline-4">
|
||||
<h4 id="orgee78cb8"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc3294a9" class="outline-4">
|
||||
<h4 id="orgc3294a9"><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>
|
||||
@ -3173,8 +3173,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06427c5" class="outline-4">
|
||||
<h4 id="org06427c5"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6df53d5" class="outline-4">
|
||||
<h4 id="org6df53d5"><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
|
||||
@ -3185,12 +3185,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74f369e" class="outline-2">
|
||||
<h2 id="org74f369e"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org169bce6" class="outline-2">
|
||||
<h2 id="org169bce6"><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-org421347e" class="outline-3">
|
||||
<h3 id="org421347e"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org8fdf03c" class="outline-3">
|
||||
<h3 id="org8fdf03c"><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
|
||||
@ -3212,7 +3212,7 @@ 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="orgafe306d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04edd0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3296,8 +3296,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcd6b98b" class="outline-4">
|
||||
<h4 id="orgcd6b98b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc89956c" class="outline-4">
|
||||
<h4 id="orgc89956c"><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>
|
||||
@ -3312,8 +3312,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9d6454" class="outline-4">
|
||||
<h4 id="orgd9d6454"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8f2bf34" class="outline-4">
|
||||
<h4 id="org8f2bf34"><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> (
|
||||
@ -3331,8 +3331,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64abb6d" class="outline-4">
|
||||
<h4 id="org64abb6d"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7eae31a" class="outline-4">
|
||||
<h4 id="org7eae31a"><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>
|
||||
@ -3372,8 +3372,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0e9358" class="outline-4">
|
||||
<h4 id="orgf0e9358"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7d5e109" class="outline-4">
|
||||
<h4 id="org7d5e109"><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.
|
||||
@ -3383,12 +3383,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdec193c" class="outline-2">
|
||||
<h2 id="orgdec193c"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org77a93d8" class="outline-2">
|
||||
<h2 id="org77a93d8"><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-org44ff6fd" class="outline-3">
|
||||
<h3 id="org44ff6fd"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org9cfb722" class="outline-3">
|
||||
<h3 id="org9cfb722"><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,
|
||||
@ -3403,7 +3403,7 @@ 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="org1f84230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c2dd38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3483,8 +3483,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5e10943" class="outline-4">
|
||||
<h4 id="org5e10943"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1badbee" class="outline-4">
|
||||
<h4 id="org1badbee"><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>
|
||||
@ -3499,8 +3499,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48d204c" class="outline-4">
|
||||
<h4 id="org48d204c"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge09b4b8" class="outline-4">
|
||||
<h4 id="orge09b4b8"><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> (
|
||||
@ -3518,8 +3518,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3a7ca3" class="outline-4">
|
||||
<h4 id="orgd3a7ca3"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgce3ce5e" class="outline-4">
|
||||
<h4 id="orgce3ce5e"><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>
|
||||
@ -3597,8 +3597,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4097e46" class="outline-4">
|
||||
<h4 id="org4097e46"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org93551f3" class="outline-4">
|
||||
<h4 id="org93551f3"><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.
|
||||
@ -3608,8 +3608,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac89b8b" class="outline-2">
|
||||
<h2 id="orgac89b8b"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgfd94413" class="outline-2">
|
||||
<h2 id="orgfd94413"><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.
|
||||
@ -3617,8 +3617,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79dc489" class="outline-3">
|
||||
<h3 id="org79dc489"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orga7bfb4e" class="outline-3">
|
||||
<h3 id="orga7bfb4e"><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.
|
||||
@ -3638,7 +3638,7 @@ 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="org1d1aea7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e4e603" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3732,8 +3732,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org404b6b9" class="outline-4">
|
||||
<h4 id="org404b6b9"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7175bc0" class="outline-4">
|
||||
<h4 id="org7175bc0"><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>
|
||||
@ -3750,8 +3750,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bff221" class="outline-4">
|
||||
<h4 id="org4bff221"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga06a3b8" class="outline-4">
|
||||
<h4 id="orga06a3b8"><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> (
|
||||
@ -3771,8 +3771,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdd5756" class="outline-4">
|
||||
<h4 id="orgcdd5756"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7982a33" class="outline-4">
|
||||
<h4 id="org7982a33"><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>
|
||||
@ -3850,8 +3850,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60cf66f" class="outline-4">
|
||||
<h4 id="org60cf66f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2d0dd12" class="outline-4">
|
||||
<h4 id="org2d0dd12"><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
|
||||
@ -3862,8 +3862,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c74b53" class="outline-2">
|
||||
<h2 id="org8c74b53"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgf4f4122" class="outline-2">
|
||||
<h2 id="orgf4f4122"><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);
|
||||
@ -3877,7 +3877,7 @@ 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: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge8b8fc8">1. CHBrClF</a>
|
||||
<li><a href="#orgfe44032">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3d155a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8b5ebf3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org633f3bb">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org37e7142">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org7042af0">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge91c143">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org95eaa7c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2e18dfb">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41af0ab">2. N2</a>
|
||||
<li><a href="#orgd5c456e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org1a44e74">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf057d79">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfb86b8a">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org0d03af5">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb0fe963">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga82a144">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8b8fc8" class="outline-2">
|
||||
<h2 id="orge8b8fc8"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgfe44032" class="outline-2">
|
||||
<h2 id="orgfe44032"><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,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb3d155a" class="outline-3">
|
||||
<h3 id="orgb3d155a"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7042af0" class="outline-3">
|
||||
<h3 id="org7042af0"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b5ebf3" class="outline-3">
|
||||
<h3 id="org8b5ebf3"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge91c143" class="outline-3">
|
||||
<h3 id="orge91c143"><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
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org633f3bb" class="outline-3">
|
||||
<h3 id="org633f3bb"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org95eaa7c" class="outline-3">
|
||||
<h3 id="org95eaa7c"><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)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37e7142" class="outline-3">
|
||||
<h3 id="org37e7142"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2e18dfb" class="outline-3">
|
||||
<h3 id="org2e18dfb"><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.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41af0ab" class="outline-2">
|
||||
<h2 id="org41af0ab"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd5c456e" class="outline-2">
|
||||
<h2 id="orgd5c456e"><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
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a44e74" class="outline-3">
|
||||
<h3 id="org1a44e74"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0d03af5" class="outline-3">
|
||||
<h3 id="org0d03af5"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf057d79" class="outline-3">
|
||||
<h3 id="orgf057d79"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb0fe963" class="outline-3">
|
||||
<h3 id="orgb0fe963"><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.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb86b8a" class="outline-3">
|
||||
<h3 id="orgfb86b8a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orga82a144" class="outline-3">
|
||||
<h3 id="orga82a144"><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
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga95b995">1. Local functions</a>
|
||||
<li><a href="#org685cd70">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0f6e77e">1.1. Open file</a></li>
|
||||
<li><a href="#orga5bf45f">1.2. Electron</a></li>
|
||||
<li><a href="#orgff59af5">1.3. Nucleus</a>
|
||||
<li><a href="#orge0db835">1.1. Open file</a></li>
|
||||
<li><a href="#org1d21dd3">1.2. Electron</a></li>
|
||||
<li><a href="#org3185ca6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org00bbbda">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1740a4a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org21b1505">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org0df22d5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0ee936f">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgf88a490">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgccf5a66">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org8ab21ee">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa4f50a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga6f3490">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbde83b8">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org3c4eeb0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org42c1c38">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc7f923b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgaf33f6a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge9b8005">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc63c38e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org6200a0e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org4e8dcba">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc869ebd">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgea091fe">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org4598f70">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgbbcebdd">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgee65f07">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd58b5d8">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org90c5bfe">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org29d74fc">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf02f394">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org6d6c693">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org598e4b0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd0fa729">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org95a0bc1">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org73b55c5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0c920a3">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga8b34a8">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org0c57c0a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0fc7e0">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org1560fc6">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org88cd7d6">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org7ff2086">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org75933d2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1482c72">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e53fec">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc1bfe35">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f50e38">2. Read everything</a></li>
|
||||
<li><a href="#orgc587376">3. Test</a>
|
||||
<li><a href="#org9752fa7">2. Read everything</a></li>
|
||||
<li><a href="#org1c34196">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgc491a75">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf113b10">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgd101408">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd4a1b8f">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org26baffc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0ecf28f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5d1e005">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga647c30">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga95b995" class="outline-2">
|
||||
<h2 id="orga95b995"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org685cd70" class="outline-2">
|
||||
<h2 id="org685cd70"><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
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f6e77e" class="outline-3">
|
||||
<h3 id="org0f6e77e"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orge0db835" class="outline-3">
|
||||
<h3 id="orge0db835"><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
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5bf45f" class="outline-3">
|
||||
<h3 id="orga5bf45f"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org1d21dd3" class="outline-3">
|
||||
<h3 id="org1d21dd3"><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.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff59af5" class="outline-3">
|
||||
<h3 id="orgff59af5"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org3185ca6" class="outline-3">
|
||||
<h3 id="org3185ca6"><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.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00bbbda" class="outline-4">
|
||||
<h4 id="org00bbbda"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org0df22d5" class="outline-4">
|
||||
<h4 id="org0df22d5"><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;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1740a4a" class="outline-4">
|
||||
<h4 id="org1740a4a"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org0ee936f" class="outline-4">
|
||||
<h4 id="org0ee936f"><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">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21b1505" class="outline-4">
|
||||
<h4 id="org21b1505"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgf88a490" class="outline-4">
|
||||
<h4 id="orgf88a490"><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
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccf5a66" class="outline-3">
|
||||
<h3 id="orgccf5a66"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org8ab21ee" class="outline-3">
|
||||
<h3 id="org8ab21ee"><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.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa4f50a" class="outline-4">
|
||||
<h4 id="orgfa4f50a"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgbbcebdd" class="outline-4">
|
||||
<h4 id="orgbbcebdd"><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
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6f3490" class="outline-4">
|
||||
<h4 id="orga6f3490"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgee65f07" class="outline-4">
|
||||
<h4 id="orgee65f07"><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;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbde83b8" class="outline-4">
|
||||
<h4 id="orgbde83b8"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgd58b5d8" class="outline-4">
|
||||
<h4 id="orgd58b5d8"><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;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c4eeb0" class="outline-4">
|
||||
<h4 id="org3c4eeb0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org90c5bfe" class="outline-4">
|
||||
<h4 id="org90c5bfe"><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;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42c1c38" class="outline-4">
|
||||
<h4 id="org42c1c38"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org29d74fc" class="outline-4">
|
||||
<h4 id="org29d74fc"><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">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7f923b" class="outline-4">
|
||||
<h4 id="orgc7f923b"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgf02f394" class="outline-4">
|
||||
<h4 id="orgf02f394"><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">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf33f6a" class="outline-4">
|
||||
<h4 id="orgaf33f6a"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org6d6c693" class="outline-4">
|
||||
<h4 id="org6d6c693"><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">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9b8005" class="outline-4">
|
||||
<h4 id="orge9b8005"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org598e4b0" class="outline-4">
|
||||
<h4 id="org598e4b0"><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">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc63c38e" class="outline-4">
|
||||
<h4 id="orgc63c38e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgd0fa729" class="outline-4">
|
||||
<h4 id="orgd0fa729"><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">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6200a0e" class="outline-4">
|
||||
<h4 id="org6200a0e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org95a0bc1" class="outline-4">
|
||||
<h4 id="org95a0bc1"><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">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e8dcba" class="outline-4">
|
||||
<h4 id="org4e8dcba"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org73b55c5" class="outline-4">
|
||||
<h4 id="org73b55c5"><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">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc869ebd" class="outline-4">
|
||||
<h4 id="orgc869ebd"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0c920a3" class="outline-4">
|
||||
<h4 id="org0c920a3"><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">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea091fe" class="outline-4">
|
||||
<h4 id="orgea091fe"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orga8b34a8" class="outline-4">
|
||||
<h4 id="orga8b34a8"><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">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4598f70" class="outline-4">
|
||||
<h4 id="org4598f70"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org0c57c0a" class="outline-4">
|
||||
<h4 id="org0c57c0a"><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">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga0fc7e0" class="outline-3">
|
||||
<h3 id="orga0fc7e0"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org1560fc6" class="outline-3">
|
||||
<h3 id="org1560fc6"><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.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88cd7d6" class="outline-4">
|
||||
<h4 id="org88cd7d6"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org75933d2" class="outline-4">
|
||||
<h4 id="org75933d2"><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;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ff2086" class="outline-4">
|
||||
<h4 id="org7ff2086"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org1482c72" class="outline-4">
|
||||
<h4 id="org1482c72"><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">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e53fec" class="outline-3">
|
||||
<h3 id="org6e53fec"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc1bfe35" class="outline-3">
|
||||
<h3 id="orgc1bfe35"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7f50e38" class="outline-2">
|
||||
<h2 id="org7f50e38"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org9752fa7" class="outline-2">
|
||||
<h2 id="org9752fa7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc587376" class="outline-2">
|
||||
<h2 id="orgc587376"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org1c34196" class="outline-2">
|
||||
<h2 id="org1c34196"><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
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc491a75" class="outline-4">
|
||||
<h4 id="orgc491a75"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org26baffc" class="outline-4">
|
||||
<h4 id="org26baffc"><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>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf113b10" class="outline-4">
|
||||
<h4 id="orgf113b10"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org0ecf28f" class="outline-4">
|
||||
<h4 id="org0ecf28f"><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>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd101408" class="outline-4">
|
||||
<h4 id="orgd101408"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org5d1e005" class="outline-4">
|
||||
<h4 id="org5d1e005"><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>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a1b8f" class="outline-4">
|
||||
<h4 id="orgd4a1b8f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga647c30" class="outline-4">
|
||||
<h4 id="orga647c30"><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: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</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>
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<!-- 2023-01-17 Tue 14:41 -->
|
||||
<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>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org17e432c">1. Verificarlo probes</a>
|
||||
<li><a href="#org564699e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org3df9e36">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org96cc817">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org14f26b4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga1643c3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2ea38de">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2d795e1">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org076c5c3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd565d7b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org73826eb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgeb2db89">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="#orge6ac324">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgb71d23f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17e432c" class="outline-2">
|
||||
<h2 id="org17e432c"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org564699e" class="outline-2">
|
||||
<h2 id="org564699e"><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
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3df9e36" class="outline-3">
|
||||
<h3 id="org3df9e36"><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-org2d795e1" class="outline-3">
|
||||
<h3 id="org2d795e1"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96cc817" class="outline-3">
|
||||
<h3 id="org96cc817"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org076c5c3" class="outline-3">
|
||||
<h3 id="org076c5c3"><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>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14f26b4" class="outline-3">
|
||||
<h3 id="org14f26b4"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgd565d7b" class="outline-3">
|
||||
<h3 id="orgd565d7b"><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>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1643c3" class="outline-3">
|
||||
<h3 id="orga1643c3"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org73826eb" class="outline-3">
|
||||
<h3 id="org73826eb"><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>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ea38de" class="outline-3">
|
||||
<h3 id="org2ea38de"><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-orgeb2db89" class="outline-3">
|
||||
<h3 id="orgeb2db89"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6ac324" class="outline-2">
|
||||
<h2 id="orge6ac324"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgb71d23f" class="outline-2">
|
||||
<h2 id="orgb71d23f"><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>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="date">Created: 2023-01-17 Tue 14:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user