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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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<!-- 2022-11-14 Mon 13:58 -->
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<!-- 2022-11-14 Mon 14:03 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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||||
@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
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||||
<p class="date">Created: 2022-11-14 Mon 14:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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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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||||
<!-- 2022-11-14 Mon 13:58 -->
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||||
<!-- 2022-11-14 Mon 14:03 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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||||
<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org20b7847">1. Installing QMCkl</a>
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||||
<li><a href="#org209bed5">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org9b6f6e7">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org56b3b6c">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org4663795">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8350d98">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
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||||
<li><a href="#org857750e">2. Using QMCkl</a></li>
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||||
<li><a href="#org87b449a">3. Developing in QMCkl</a>
|
||||
<li><a href="#org805ee9a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org0558bee">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org23318f5">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgf69d8e1">3.2. Source code editing</a></li>
|
||||
<li><a href="#org2513014">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org3a8d9f0">3.4. Coding rules</a></li>
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<li><a href="#org472c4b7">3.5. Design of the library</a></li>
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||||
<li><a href="#org580e147">3.6. Naming conventions</a></li>
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||||
<li><a href="#org00f4435">3.7. Application programming interface</a></li>
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||||
<li><a href="#orga5c9b65">3.8. Global state</a></li>
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||||
<li><a href="#org128191f">3.9. Headers</a></li>
|
||||
<li><a href="#org958dbd4">3.10. Low-level functions</a></li>
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||||
<li><a href="#org9a2b4f2">3.11. High-level functions</a></li>
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||||
<li><a href="#orgc7c1193">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org0aea264">3.13. Algorithms</a></li>
|
||||
<li><a href="#orge4631b2">3.1. Literate programming</a></li>
|
||||
<li><a href="#org01341e6">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgf3f8395">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5e3522e">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgff8617b">3.5. Design of the library</a></li>
|
||||
<li><a href="#org9ee3278">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org0ea8cd8">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org92d6156">3.8. Global state</a></li>
|
||||
<li><a href="#orgd4f8b51">3.9. Headers</a></li>
|
||||
<li><a href="#orgeb32ff5">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc969ef6">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9871e51">3.12. Numerical precision</a></li>
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||||
<li><a href="#org68b9f63">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-org20b7847" class="outline-2">
|
||||
<h2 id="org20b7847"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org209bed5" class="outline-2">
|
||||
<h2 id="org209bed5"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org9b6f6e7" class="outline-3">
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<h3 id="org9b6f6e7"><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-org4663795" class="outline-3">
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||||
<h3 id="org4663795"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org56b3b6c" class="outline-3">
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<h3 id="org56b3b6c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org8350d98" class="outline-3">
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||||
<h3 id="org8350d98"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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||||
<p>
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To compile from the source repository, additional dependencies are
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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org857750e" class="outline-2">
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<h2 id="org857750e"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org805ee9a" class="outline-2">
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<h2 id="org805ee9a"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-org87b449a" class="outline-2">
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<h2 id="org87b449a"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org0558bee" class="outline-2">
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<h2 id="org0558bee"><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-org23318f5" class="outline-3">
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<h3 id="org23318f5"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orge4631b2" class="outline-3">
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<h3 id="orge4631b2"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div class="outline-text-3" id="text-3-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgf69d8e1" class="outline-3">
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<h3 id="orgf69d8e1"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org01341e6" class="outline-3">
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||||
<h3 id="org01341e6"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org2513014" class="outline-3">
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||||
<h3 id="org2513014"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgf3f8395" class="outline-3">
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<h3 id="orgf3f8395"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
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||||
<div id="outline-container-org3a8d9f0" class="outline-3">
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||||
<h3 id="org3a8d9f0"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5e3522e" class="outline-3">
|
||||
<h3 id="org5e3522e"><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
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org472c4b7" class="outline-3">
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||||
<h3 id="org472c4b7"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgff8617b" class="outline-3">
|
||||
<h3 id="orgff8617b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org580e147" class="outline-3">
|
||||
<h3 id="org580e147"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org9ee3278" class="outline-3">
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||||
<h3 id="org9ee3278"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org00f4435" class="outline-3">
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||||
<h3 id="org00f4435"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org0ea8cd8" class="outline-3">
|
||||
<h3 id="org0ea8cd8"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orga5c9b65" class="outline-3">
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||||
<h3 id="orga5c9b65"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org92d6156" class="outline-3">
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||||
<h3 id="org92d6156"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org4005422">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="orgb1bc664">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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<div id="outline-container-org128191f" class="outline-3">
|
||||
<h3 id="org128191f"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgd4f8b51" class="outline-3">
|
||||
<h3 id="orgd4f8b51"><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
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org958dbd4" class="outline-3">
|
||||
<h3 id="org958dbd4"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgeb32ff5" class="outline-3">
|
||||
<h3 id="orgeb32ff5"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org4005422"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb1bc664"><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-org9a2b4f2" class="outline-3">
|
||||
<h3 id="org9a2b4f2"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgc969ef6" class="outline-3">
|
||||
<h3 id="orgc969ef6"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7c1193" class="outline-3">
|
||||
<h3 id="orgc7c1193"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9871e51" class="outline-3">
|
||||
<h3 id="org9871e51"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org4005422"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb1bc664"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aea264" class="outline-3">
|
||||
<h3 id="org0aea264"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org68b9f63" class="outline-3">
|
||||
<h3 id="org68b9f63"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4d79205">1. Introduction</a></li>
|
||||
<li><a href="#org5e5f357">2. Context</a>
|
||||
<li><a href="#org57c5c89">1. Introduction</a></li>
|
||||
<li><a href="#orgc7845e3">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcf3792">2.1. Constant data</a>
|
||||
<li><a href="#org9db9cc1">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1c65c7c">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgdf82c53">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4c83fc">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org1e81f3d">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc0cfc58">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0cbabfc">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde47dd0">2.1.2. Access functions</a>
|
||||
<li><a href="#org61696ee">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org64b2bf0">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org58889c6">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org5ccc0e7">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6fca876">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a08db4">2.2. Computed data</a>
|
||||
<li><a href="#org7b7f4d3">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd66aecb">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0cc73ef">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9304d42">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org3a49dee">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org67f06b0">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga91f883">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f37728">3. Radial part</a>
|
||||
<li><a href="#orga7212b2">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgd74cbab">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9cfc154">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc20eb9b">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org775ac36">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgcc5d155">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6ed6fac">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc62269">4. Polynomial part</a>
|
||||
<li><a href="#orga448ea3">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org19c288e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9d46a93">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org6d23e36">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0f8db0c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org186b5bc">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc02f0a6">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org97f0159">5.1. Values only</a>
|
||||
<li><a href="#orgf05874f">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6d57483">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0de7482">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgda090d2">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgc6a898a">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2f2583b">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgbbffd46">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org755d129">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org22e67ea">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0e7438">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgbd83f6b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5a374cc">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf364cc5">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgfe859cf">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgfc2be1b">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d79205" class="outline-2">
|
||||
<h2 id="org4d79205"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org57c5c89" class="outline-2">
|
||||
<h2 id="org57c5c89"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e5f357" class="outline-2">
|
||||
<h2 id="org5e5f357"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgc7845e3" class="outline-2">
|
||||
<h2 id="orgc7845e3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbcf3792" class="outline-3">
|
||||
<h3 id="orgbcf3792"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org9db9cc1" class="outline-3">
|
||||
<h3 id="org9db9cc1"><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="orgf7314a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f00d0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org43af088"><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="org95e41ea"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0acb279"><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="orgdbd32f4"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c65c7c" class="outline-4">
|
||||
<h4 id="org1c65c7c"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgdf82c53" class="outline-4">
|
||||
<h4 id="orgdf82c53"><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="#org5e5f357">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgc7845e3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4c83fc" class="outline-5">
|
||||
<h5 id="orgb4c83fc"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc0cfc58" class="outline-5">
|
||||
<h5 id="orgc0cfc58"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e81f3d" class="outline-5">
|
||||
<h5 id="org1e81f3d"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0cbabfc" class="outline-5">
|
||||
<h5 id="org0cbabfc"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde47dd0" class="outline-4">
|
||||
<h4 id="orgde47dd0"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org61696ee" class="outline-4">
|
||||
<h4 id="org61696ee"><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="#org5e5f357">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgc7845e3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64b2bf0" class="outline-5">
|
||||
<h5 id="org64b2bf0"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org5ccc0e7" class="outline-5">
|
||||
<h5 id="org5ccc0e7"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58889c6" class="outline-5">
|
||||
<h5 id="org58889c6"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6fca876" class="outline-5">
|
||||
<h5 id="org6fca876"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a08db4" class="outline-3">
|
||||
<h3 id="org2a08db4"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org7b7f4d3" class="outline-3">
|
||||
<h3 id="org7b7f4d3"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd66aecb" class="outline-4">
|
||||
<h4 id="orgd66aecb"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org3a49dee" class="outline-4">
|
||||
<h4 id="org3a49dee"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cc73ef" class="outline-4">
|
||||
<h4 id="org0cc73ef"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org67f06b0" class="outline-4">
|
||||
<h4 id="org67f06b0"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9304d42" class="outline-4">
|
||||
<h4 id="org9304d42"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orga91f883" class="outline-4">
|
||||
<h4 id="orga91f883"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org9cfc154">3.2</a>.
|
||||
See section <a href="#orgcc5d155">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org9cfc154">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgc20eb9b">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org6ed6fac">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgc20eb9b">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="#org186b5bc">5</a>.
|
||||
See section <a href="#orgc02f0a6">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org186b5bc">5</a>.
|
||||
the current coordinates. See section <a href="#orgc02f0a6">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f37728" class="outline-2">
|
||||
<h2 id="org5f37728"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orga7212b2" class="outline-2">
|
||||
<h2 id="orga7212b2"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd74cbab" class="outline-3">
|
||||
<h3 id="orgd74cbab"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org775ac36" class="outline-3">
|
||||
<h3 id="org775ac36"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cfc154" class="outline-3">
|
||||
<h3 id="org9cfc154"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgcc5d155" class="outline-3">
|
||||
<h3 id="orgcc5d155"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org68b337f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07cacd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc20eb9b" class="outline-3">
|
||||
<h3 id="orgc20eb9b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org6ed6fac" class="outline-3">
|
||||
<h3 id="org6ed6fac"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org290c3e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d6de80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc62269" class="outline-2">
|
||||
<h2 id="orgfc62269"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orga448ea3" class="outline-2">
|
||||
<h2 id="orga448ea3"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19c288e" class="outline-3">
|
||||
<h3 id="org19c288e"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org6d23e36" class="outline-3">
|
||||
<h3 id="org6d23e36"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf864348" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd686b7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d46a93" class="outline-3">
|
||||
<h3 id="org9d46a93"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0f8db0c" class="outline-3">
|
||||
<h3 id="org0f8db0c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgd5e75c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b1ed19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org186b5bc" class="outline-2">
|
||||
<h2 id="org186b5bc"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc02f0a6" class="outline-2">
|
||||
<h2 id="orgc02f0a6"><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-org97f0159" class="outline-3">
|
||||
<h3 id="org97f0159"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgf05874f" class="outline-3">
|
||||
<h3 id="orgf05874f"><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-org6d57483" class="outline-4">
|
||||
<h4 id="org6d57483"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgc6a898a" class="outline-4">
|
||||
<h4 id="orgc6a898a"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgf98e026" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd9aa7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0de7482" class="outline-4">
|
||||
<h4 id="org0de7482"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2f2583b" class="outline-4">
|
||||
<h4 id="org2f2583b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org80b7998" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge69a0f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda090d2" class="outline-4">
|
||||
<h4 id="orgda090d2"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgbbffd46" class="outline-4">
|
||||
<h4 id="orgbbffd46"><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> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org755d129" class="outline-3">
|
||||
<h3 id="org755d129"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org22e67ea" class="outline-3">
|
||||
<h3 id="org22e67ea"><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-orgd0e7438" class="outline-4">
|
||||
<h4 id="orgd0e7438"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf364cc5" class="outline-4">
|
||||
<h4 id="orgf364cc5"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org2e2d7d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5daaa42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd83f6b" class="outline-4">
|
||||
<h4 id="orgbd83f6b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgfe859cf" class="outline-4">
|
||||
<h4 id="orgfe859cf"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org63d3b3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf74ba0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5a374cc" class="outline-4">
|
||||
<h4 id="org5a374cc"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgfc2be1b" class="outline-4">
|
||||
<h4 id="orgfc2be1b"><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> (
|
||||
@ -4088,7 +4088,7 @@ 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: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1cef4f0">-</a></li>
|
||||
<li><a href="#org763aae6">1. Data types</a>
|
||||
<li><a href="#org257275b">-</a></li>
|
||||
<li><a href="#orgba898cd">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2d27db">1.1. Vector</a></li>
|
||||
<li><a href="#orgfb8abca">1.2. Matrix</a></li>
|
||||
<li><a href="#org282296d">1.3. Tensor</a></li>
|
||||
<li><a href="#orga088059">1.4. Reshaping</a>
|
||||
<li><a href="#org69fe87f">1.1. Vector</a></li>
|
||||
<li><a href="#orgff9e768">1.2. Matrix</a></li>
|
||||
<li><a href="#org06e9567">1.3. Tensor</a></li>
|
||||
<li><a href="#org6ab8c0a">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgba8b7b4">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org24d3d68">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org1505f5d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org7713693">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf8d96e8">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgfe9ec9b">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgea55670">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge2b39e6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb55cb3d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org223359f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org31aba7c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf461176">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfa8636">1.5. Access macros</a></li>
|
||||
<li><a href="#orgd423e34">1.6. Set all elements</a>
|
||||
<li><a href="#orgb8eb0e5">1.5. Access macros</a></li>
|
||||
<li><a href="#org005fe05">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org08eccd4">1.6.1. Vector</a></li>
|
||||
<li><a href="#org632d2e3">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9aa4342">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org8f4014a">1.6.1. Vector</a></li>
|
||||
<li><a href="#org983f7b3">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga355a14">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0280adb">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org2dddb62">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93c484b">2. Matrix operations</a>
|
||||
<li><a href="#org189d200">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0206859">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orge4fc19f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org272e1f8">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org71df15e">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8f6f7e9">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org5945d32">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7fa0946">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgb5d1589">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5a5e148">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga980ad8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0804cc7">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgbcb76ec">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga5d3076">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org5b6ab1f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cef4f0" class="outline-2">
|
||||
<h2 id="org1cef4f0">-</h2>
|
||||
<div class="outline-text-2" id="text-org1cef4f0">
|
||||
<div id="outline-container-org257275b" class="outline-2">
|
||||
<h2 id="org257275b">-</h2>
|
||||
<div class="outline-text-2" id="text-org257275b">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org763aae6" class="outline-2">
|
||||
<h2 id="org763aae6"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgba898cd" class="outline-2">
|
||||
<h2 id="orgba898cd"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb2d27db" class="outline-3">
|
||||
<h3 id="orgb2d27db"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org69fe87f" class="outline-3">
|
||||
<h3 id="org69fe87f"><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">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb8abca" class="outline-3">
|
||||
<h3 id="orgfb8abca"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgff9e768" class="outline-3">
|
||||
<h3 id="orgff9e768"><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">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org282296d" class="outline-3">
|
||||
<h3 id="org282296d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org06e9567" class="outline-3">
|
||||
<h3 id="org06e9567"><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">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga088059" class="outline-3">
|
||||
<h3 id="orga088059"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org6ab8c0a" class="outline-3">
|
||||
<h3 id="org6ab8c0a"><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-orgba8b7b4" class="outline-4">
|
||||
<h4 id="orgba8b7b4"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgea55670" class="outline-4">
|
||||
<h4 id="orgea55670"><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>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24d3d68" class="outline-4">
|
||||
<h4 id="org24d3d68"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orge2b39e6" class="outline-4">
|
||||
<h4 id="orge2b39e6"><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>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1505f5d" class="outline-4">
|
||||
<h4 id="org1505f5d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb55cb3d" class="outline-4">
|
||||
<h4 id="orgb55cb3d"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7713693" class="outline-4">
|
||||
<h4 id="org7713693"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org223359f" class="outline-4">
|
||||
<h4 id="org223359f"><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>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8d96e8" class="outline-4">
|
||||
<h4 id="orgf8d96e8"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org31aba7c" class="outline-4">
|
||||
<h4 id="org31aba7c"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe9ec9b" class="outline-4">
|
||||
<h4 id="orgfe9ec9b"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgf461176" class="outline-4">
|
||||
<h4 id="orgf461176"><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>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfa8636" class="outline-3">
|
||||
<h3 id="orgbfa8636"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgb8eb0e5" class="outline-3">
|
||||
<h3 id="orgb8eb0e5"><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
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd423e34" class="outline-3">
|
||||
<h3 id="orgd423e34"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org005fe05" class="outline-3">
|
||||
<h3 id="org005fe05"><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-org08eccd4" class="outline-4">
|
||||
<h4 id="org08eccd4"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org8f4014a" class="outline-4">
|
||||
<h4 id="org8f4014a"><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>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org632d2e3" class="outline-4">
|
||||
<h4 id="org632d2e3"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org983f7b3" class="outline-4">
|
||||
<h4 id="org983f7b3"><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>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aa4342" class="outline-4">
|
||||
<h4 id="org9aa4342"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orga355a14" class="outline-4">
|
||||
<h4 id="orga355a14"><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>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0280adb" class="outline-3">
|
||||
<h3 id="org0280adb"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org2dddb62" class="outline-3">
|
||||
<h3 id="org2dddb62"><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>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93c484b" class="outline-2">
|
||||
<h2 id="org93c484b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org189d200" class="outline-2">
|
||||
<h2 id="org189d200"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0206859" class="outline-3">
|
||||
<h3 id="org0206859"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org5945d32" class="outline-3">
|
||||
<h3 id="org5945d32"><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:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org559c690" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2a7154" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4fc19f" class="outline-3">
|
||||
<h3 id="orge4fc19f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org7fa0946" class="outline-3">
|
||||
<h3 id="org7fa0946"><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>
|
||||
@ -1022,7 +1022,7 @@ 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="org780927b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a34b63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org272e1f8" class="outline-3">
|
||||
<h3 id="org272e1f8"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgb5d1589" class="outline-3">
|
||||
<h3 id="orgb5d1589"><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:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgcbc425f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeaefef2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71df15e" class="outline-3">
|
||||
<h3 id="org71df15e"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5a5e148" class="outline-3">
|
||||
<h3 id="org5a5e148"><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
|
||||
@ -1334,7 +1334,7 @@ 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="orgcb61695" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3f6653" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f6f7e9" class="outline-3">
|
||||
<h3 id="org8f6f7e9"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga980ad8" class="outline-3">
|
||||
<h3 id="orga980ad8"><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>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org487c45d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2eff20f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0804cc7" class="outline-4">
|
||||
<h4 id="org0804cc7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgbcb76ec" class="outline-4">
|
||||
<h4 id="orgbcb76ec"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5d3076" class="outline-3">
|
||||
<h3 id="orga5d3076"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org5b6ab1f" class="outline-3">
|
||||
<h3 id="org5b6ab1f"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ 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: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org41bce68">1. Context handling</a>
|
||||
<li><a href="#org9907361">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgf52801e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfb63ebc">1.2. Creation</a></li>
|
||||
<li><a href="#orgc2ffce6">1.3. Locking</a></li>
|
||||
<li><a href="#org45ebc37">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgabbcd5e">1.5. Destroy</a></li>
|
||||
<li><a href="#orgbd40762">1.1. Data structure</a></li>
|
||||
<li><a href="#orga555941">1.2. Creation</a></li>
|
||||
<li><a href="#orgb0288fe">1.3. Locking</a></li>
|
||||
<li><a href="#orgf800f14">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org81c8b0e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41bce68" class="outline-2">
|
||||
<h2 id="org41bce68"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9907361" class="outline-2">
|
||||
<h2 id="org9907361"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org19fabb2"><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="org6bce909"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf52801e" class="outline-3">
|
||||
<h3 id="orgf52801e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbd40762" class="outline-3">
|
||||
<h3 id="orgbd40762"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgfb63ebc"><code>qmckl_context_create</code></a> <a href="#orgabbcd5e"><code>qmckl_context_destroy</code></a> and <a href="#org45ebc37"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orga555941"><code>qmckl_context_create</code></a> <a href="#org81c8b0e"><code>qmckl_context_destroy</code></a> and <a href="#orgf800f14"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb63ebc" class="outline-3">
|
||||
<h3 id="orgfb63ebc"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orga555941" class="outline-3">
|
||||
<h3 id="orga555941"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc2ffce6" class="outline-3">
|
||||
<h3 id="orgc2ffce6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgb0288fe" class="outline-3">
|
||||
<h3 id="orgb0288fe"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org45ebc37" class="outline-3">
|
||||
<h3 id="org45ebc37"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgf800f14" class="outline-3">
|
||||
<h3 id="orgf800f14"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgabbcd5e" class="outline-3">
|
||||
<h3 id="orgabbcd5e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org81c8b0e" class="outline-3">
|
||||
<h3 id="org81c8b0e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org372bb83">1. Context</a>
|
||||
<li><a href="#org4becc27">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgec44da6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcf8eaa1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgab88eb1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcf39c01">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2094cb6">1.5. Test</a></li>
|
||||
<li><a href="#orgcbf73a0">1.1. Data structure</a></li>
|
||||
<li><a href="#org0cf1d8d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf758e57">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2179878">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf2b1c14">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga22f629">2. Computation</a>
|
||||
<li><a href="#orgbd76534">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org67a77a7">2.1. Determinant matrix</a>
|
||||
<li><a href="#org189304d">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org35d0178">2.1.1. Get</a></li>
|
||||
<li><a href="#org81184c9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3fb4fdf">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org31833f0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4e81987">2.1.5. Test</a></li>
|
||||
<li><a href="#org907d447">2.1.1. Get</a></li>
|
||||
<li><a href="#org3539c0e">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge5bc850">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgca6b20b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8d25ab9">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c6b2c7">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga34d55e">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org27c3bbd">2.2.1. Get</a></li>
|
||||
<li><a href="#orge7223d4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org36e08a5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org9f9cbbb">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org0a950b9">2.2.1. Get</a></li>
|
||||
<li><a href="#org5d6e29c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org83f7f7e">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org4aa85bc">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org372bb83" class="outline-2">
|
||||
<h2 id="org372bb83"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4becc27" class="outline-2">
|
||||
<h2 id="org4becc27"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec44da6" class="outline-3">
|
||||
<h3 id="orgec44da6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcbf73a0" class="outline-3">
|
||||
<h3 id="orgcbf73a0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf8eaa1" class="outline-3">
|
||||
<h3 id="orgcf8eaa1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0cf1d8d" class="outline-3">
|
||||
<h3 id="org0cf1d8d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab88eb1" class="outline-3">
|
||||
<h3 id="orgab88eb1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf758e57" class="outline-3">
|
||||
<h3 id="orgf758e57"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf39c01" class="outline-3">
|
||||
<h3 id="orgcf39c01"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org2179878" class="outline-3">
|
||||
<h3 id="org2179878"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2094cb6" class="outline-3">
|
||||
<h3 id="org2094cb6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgf2b1c14" class="outline-3">
|
||||
<h3 id="orgf2b1c14"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga22f629" class="outline-2">
|
||||
<h2 id="orga22f629"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbd76534" class="outline-2">
|
||||
<h2 id="orgbd76534"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org67a77a7" class="outline-3">
|
||||
<h3 id="org67a77a7"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org189304d" class="outline-3">
|
||||
<h3 id="org189304d"><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-org35d0178" class="outline-4">
|
||||
<h4 id="org35d0178"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org907d447" class="outline-4">
|
||||
<h4 id="org907d447"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81184c9" class="outline-4">
|
||||
<h4 id="org81184c9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3539c0e" class="outline-4">
|
||||
<h4 id="org3539c0e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fb4fdf" class="outline-4">
|
||||
<h4 id="org3fb4fdf"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge5bc850" class="outline-4">
|
||||
<h4 id="orge5bc850"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org11009f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54ac79a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31833f0" class="outline-4">
|
||||
<h4 id="org31833f0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgca6b20b" class="outline-4">
|
||||
<h4 id="orgca6b20b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgc663983" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43d951d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e81987" class="outline-4">
|
||||
<h4 id="org4e81987"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8d25ab9" class="outline-4">
|
||||
<h4 id="org8d25ab9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c6b2c7" class="outline-3">
|
||||
<h3 id="org5c6b2c7"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga34d55e" class="outline-3">
|
||||
<h3 id="orga34d55e"><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-org27c3bbd" class="outline-4">
|
||||
<h4 id="org27c3bbd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0a950b9" class="outline-4">
|
||||
<h4 id="org0a950b9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7223d4" class="outline-4">
|
||||
<h4 id="orge7223d4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org5d6e29c" class="outline-4">
|
||||
<h4 id="org5d6e29c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36e08a5" class="outline-4">
|
||||
<h4 id="org36e08a5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org83f7f7e" class="outline-4">
|
||||
<h4 id="org83f7f7e"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9da2b74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5797316" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f9cbbb" class="outline-4">
|
||||
<h4 id="org9f9cbbb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4aa85bc" class="outline-4">
|
||||
<h4 id="org4aa85bc"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgcaa93c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb207ccb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5098825">1. Squared distance</a>
|
||||
<li><a href="#org5d804cd">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgba6afd7">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgff8bf51">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org16480eb">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgf6ba9c6">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89de03f">2. Distance</a>
|
||||
<li><a href="#orga21f58f">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org34512c6">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org4f78dff">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdce871f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org06e4e8b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb8281dd">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb37dd1c">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge61a096">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e03b40">2.1.2. C header</a></li>
|
||||
<li><a href="#orgca2463a">2.1.3. Source</a></li>
|
||||
<li><a href="#org5a8052a">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba8071a">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb91ef66">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7d3e489">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgff2c6e2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdb9a0dd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org638d290">3.1.2. C header</a></li>
|
||||
<li><a href="#org6a82b70">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb3af021">3.1.4. Performance</a></li>
|
||||
<li><a href="#org86bdaf3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org87818d8">3.1.2. C header</a></li>
|
||||
<li><a href="#org2c830e6">3.1.3. Source</a></li>
|
||||
<li><a href="#orgfbf8ffd">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bd5272">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org157c6c4">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org72a4114">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgfafb316">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5098825" class="outline-2">
|
||||
<h2 id="org5098825"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org5d804cd" class="outline-2">
|
||||
<h2 id="org5d804cd"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgba6afd7" class="outline-3">
|
||||
<h3 id="orgba6afd7"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgff8bf51" class="outline-3">
|
||||
<h3 id="orgff8bf51"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2c616fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82fa0b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16480eb" class="outline-4">
|
||||
<h4 id="org16480eb"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgf6ba9c6" class="outline-4">
|
||||
<h4 id="orgf6ba9c6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org89de03f" class="outline-2">
|
||||
<h2 id="org89de03f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orga21f58f" class="outline-2">
|
||||
<h2 id="orga21f58f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org34512c6" class="outline-3">
|
||||
<h3 id="org34512c6"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org4f78dff" class="outline-3">
|
||||
<h3 id="org4f78dff"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org02c56c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8ef93c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdce871f" class="outline-4">
|
||||
<h4 id="orgdce871f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge61a096" class="outline-4">
|
||||
<h4 id="orge61a096"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06e4e8b" class="outline-4">
|
||||
<h4 id="org06e4e8b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0e03b40" class="outline-4">
|
||||
<h4 id="org0e03b40"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8281dd" class="outline-4">
|
||||
<h4 id="orgb8281dd"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgca2463a" class="outline-4">
|
||||
<h4 id="orgca2463a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb37dd1c" class="outline-4">
|
||||
<h4 id="orgb37dd1c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5a8052a" class="outline-4">
|
||||
<h4 id="org5a8052a"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba8071a" class="outline-2">
|
||||
<h2 id="orgba8071a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb91ef66" class="outline-2">
|
||||
<h2 id="orgb91ef66"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7d3e489" class="outline-3">
|
||||
<h3 id="org7d3e489"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgff2c6e2" class="outline-3">
|
||||
<h3 id="orgff2c6e2"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org63ed3e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec5d1d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb9a0dd" class="outline-4">
|
||||
<h4 id="orgdb9a0dd"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org86bdaf3" class="outline-4">
|
||||
<h4 id="org86bdaf3"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638d290" class="outline-4">
|
||||
<h4 id="org638d290"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org87818d8" class="outline-4">
|
||||
<h4 id="org87818d8"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a82b70" class="outline-4">
|
||||
<h4 id="org6a82b70"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2c830e6" class="outline-4">
|
||||
<h4 id="org2c830e6"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3af021" class="outline-4">
|
||||
<h4 id="orgb3af021"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfbf8ffd" class="outline-4">
|
||||
<h4 id="orgfbf8ffd"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7bd5272" class="outline-2">
|
||||
<h2 id="org7bd5272"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org157c6c4" class="outline-2">
|
||||
<h2 id="org157c6c4"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org72a4114" class="outline-3">
|
||||
<h3 id="org72a4114"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgfafb316" class="outline-3">
|
||||
<h3 id="orgfafb316"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgde41f67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4f5c8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0551a1e">1. Context</a>
|
||||
<li><a href="#org6168252">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2765558">1.1. Data structure</a></li>
|
||||
<li><a href="#orge971353">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge7c9d41">1.3. Access functions</a>
|
||||
<li><a href="#org852efa4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfbfcfb7">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9e4002b">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4847694">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgcf4508e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org231c608">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgfb6c8c9">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org3964d04">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgcc71fd9">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c1bce3">1.4. Test</a></li>
|
||||
<li><a href="#org52166d8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a12dd0">2. Computation</a>
|
||||
<li><a href="#orge7a0d05">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org390f21b">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgfc5d1df">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7e51f02">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf3492eb">2.1.2. Compute</a></li>
|
||||
<li><a href="#org95580de">2.1.3. Test</a></li>
|
||||
<li><a href="#org31cb92c">2.1.1. Get</a></li>
|
||||
<li><a href="#org866d5a8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org858f162">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf4e4f8c">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org8745abb">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org5b7c46c">2.2.1. Get</a></li>
|
||||
<li><a href="#org638800e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org89d2ec0">2.2.3. Test</a></li>
|
||||
<li><a href="#orgaf50d31">2.2.1. Get</a></li>
|
||||
<li><a href="#orge9fc6de">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge9d4d57">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab3fcc4">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgb1b1864">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org75ce749">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfdc0827">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd72c147">2.3.3. Test</a></li>
|
||||
<li><a href="#org3a57df6">2.3.1. Get</a></li>
|
||||
<li><a href="#org34c8e3d">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2577d3d">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a227c2">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org7535163">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org02b2040">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc29b881">2.4.2. Compute</a></li>
|
||||
<li><a href="#org26e3e9e">2.4.3. Test</a></li>
|
||||
<li><a href="#orgf085ea1">2.4.1. Get</a></li>
|
||||
<li><a href="#org4a018e4">2.4.2. Compute</a></li>
|
||||
<li><a href="#org180f8ad">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62fbc3a">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgebe3d8e">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0551a1e" class="outline-2">
|
||||
<h2 id="org0551a1e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6168252" class="outline-2">
|
||||
<h2 id="org6168252"><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:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2765558" class="outline-3">
|
||||
<h3 id="org2765558"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org852efa4" class="outline-3">
|
||||
<h3 id="org852efa4"><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">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge971353" class="outline-3">
|
||||
<h3 id="orge971353"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfbfcfb7" class="outline-3">
|
||||
<h3 id="orgfbfcfb7"><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
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7c9d41" class="outline-3">
|
||||
<h3 id="orge7c9d41"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org9e4002b" class="outline-3">
|
||||
<h3 id="org9e4002b"><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
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4847694" class="outline-4">
|
||||
<h4 id="org4847694"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgfb6c8c9" class="outline-4">
|
||||
<h4 id="orgfb6c8c9"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf4508e" class="outline-4">
|
||||
<h4 id="orgcf4508e"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org3964d04" class="outline-4">
|
||||
<h4 id="org3964d04"><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
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org231c608" class="outline-4">
|
||||
<h4 id="org231c608"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgcc71fd9" class="outline-4">
|
||||
<h4 id="orgcc71fd9"><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
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c1bce3" class="outline-3">
|
||||
<h3 id="org7c1bce3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org52166d8" class="outline-3">
|
||||
<h3 id="org52166d8"><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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a12dd0" class="outline-2">
|
||||
<h2 id="org0a12dd0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge7a0d05" class="outline-2">
|
||||
<h2 id="orge7a0d05"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org390f21b" class="outline-3">
|
||||
<h3 id="org390f21b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgfc5d1df" class="outline-3">
|
||||
<h3 id="orgfc5d1df"><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-org7e51f02" class="outline-4">
|
||||
<h4 id="org7e51f02"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org31cb92c" class="outline-4">
|
||||
<h4 id="org31cb92c"><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>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3492eb" class="outline-4">
|
||||
<h4 id="orgf3492eb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org866d5a8" class="outline-4">
|
||||
<h4 id="org866d5a8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org785ef28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7d12e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95580de" class="outline-4">
|
||||
<h4 id="org95580de"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org858f162" class="outline-4">
|
||||
<h4 id="org858f162"><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>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4e4f8c" class="outline-3">
|
||||
<h3 id="orgf4e4f8c"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org8745abb" class="outline-3">
|
||||
<h3 id="org8745abb"><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
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b7c46c" class="outline-4">
|
||||
<h4 id="org5b7c46c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf50d31" class="outline-4">
|
||||
<h4 id="orgaf50d31"><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>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638800e" class="outline-4">
|
||||
<h4 id="org638800e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge9fc6de" class="outline-4">
|
||||
<h4 id="orge9fc6de"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge814d8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org034358d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89d2ec0" class="outline-4">
|
||||
<h4 id="org89d2ec0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge9d4d57" class="outline-4">
|
||||
<h4 id="orge9d4d57"><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];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgab3fcc4" class="outline-3">
|
||||
<h3 id="orgab3fcc4"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgb1b1864" class="outline-3">
|
||||
<h3 id="orgb1b1864"><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-org75ce749" class="outline-4">
|
||||
<h4 id="org75ce749"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3a57df6" class="outline-4">
|
||||
<h4 id="org3a57df6"><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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdc0827" class="outline-4">
|
||||
<h4 id="orgfdc0827"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org34c8e3d" class="outline-4">
|
||||
<h4 id="org34c8e3d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org6daf21a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org219245a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd72c147" class="outline-4">
|
||||
<h4 id="orgd72c147"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org2577d3d" class="outline-4">
|
||||
<h4 id="org2577d3d"><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">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a227c2" class="outline-3">
|
||||
<h3 id="org6a227c2"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org7535163" class="outline-3">
|
||||
<h3 id="org7535163"><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
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02b2040" class="outline-4">
|
||||
<h4 id="org02b2040"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgf085ea1" class="outline-4">
|
||||
<h4 id="orgf085ea1"><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>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc29b881" class="outline-4">
|
||||
<h4 id="orgc29b881"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org4a018e4" class="outline-4">
|
||||
<h4 id="org4a018e4"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgcc6c630" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a7741b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26e3e9e" class="outline-4">
|
||||
<h4 id="org26e3e9e"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org180f8ad" class="outline-4">
|
||||
<h4 id="org180f8ad"><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];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62fbc3a" class="outline-3">
|
||||
<h3 id="org62fbc3a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgebe3d8e" class="outline-3">
|
||||
<h3 id="orgebe3d8e"><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: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc7188a2">-</a></li>
|
||||
<li><a href="#org95cbf2c">1. Decoding errors</a></li>
|
||||
<li><a href="#orgaa408a2">2. Data structure in context</a></li>
|
||||
<li><a href="#orga261d0e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd4eb763">4. Get the error</a></li>
|
||||
<li><a href="#org4b68022">5. Failing</a></li>
|
||||
<li><a href="#orgc573d27">6. Last error</a>
|
||||
<li><a href="#orgbfc912f">-</a></li>
|
||||
<li><a href="#org21b7c45">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc1ae27a">2. Data structure in context</a></li>
|
||||
<li><a href="#org8b39046">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org03fdf1f">4. Get the error</a></li>
|
||||
<li><a href="#org12df907">5. Failing</a></li>
|
||||
<li><a href="#org3e59eb2">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org0056804">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgcff4f99">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fddd2b">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgecf66ea">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org2606878">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2f581b9">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7188a2" class="outline-2">
|
||||
<h2 id="orgc7188a2">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc7188a2">
|
||||
<div id="outline-container-orgbfc912f" class="outline-2">
|
||||
<h2 id="orgbfc912f">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbfc912f">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ 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="org9a4df6d"><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="org7814dec"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org16885c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f32928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95cbf2c" class="outline-2">
|
||||
<h2 id="org95cbf2c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org21b7c45" class="outline-2">
|
||||
<h2 id="org21b7c45"><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
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaa408a2" class="outline-2">
|
||||
<h2 id="orgaa408a2"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgc1ae27a" class="outline-2">
|
||||
<h2 id="orgc1ae27a"><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
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga261d0e" class="outline-2">
|
||||
<h2 id="orga261d0e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8b39046" class="outline-2">
|
||||
<h2 id="org8b39046"><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>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd4eb763" class="outline-2">
|
||||
<h2 id="orgd4eb763"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org03fdf1f" class="outline-2">
|
||||
<h2 id="org03fdf1f"><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
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4b68022" class="outline-2">
|
||||
<h2 id="org4b68022"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org12df907" class="outline-2">
|
||||
<h2 id="org12df907"><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
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc573d27" class="outline-2">
|
||||
<h2 id="orgc573d27"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org3e59eb2" class="outline-2">
|
||||
<h2 id="org3e59eb2"><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>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0056804" class="outline-3">
|
||||
<h3 id="org0056804"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgcff4f99" class="outline-3">
|
||||
<h3 id="orgcff4f99"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fddd2b" class="outline-2">
|
||||
<h2 id="org4fddd2b"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgecf66ea" class="outline-2">
|
||||
<h2 id="orgecf66ea"><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
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2606878" class="outline-3">
|
||||
<h3 id="org2606878"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2f581b9" class="outline-3">
|
||||
<h3 id="org2f581b9"><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: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgff9b62a">1. Python</a>
|
||||
<li><a href="#org0c862d8">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org47dac7c">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgc271441">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org260bd81">2. Fortran</a>
|
||||
<li><a href="#org966b702">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org69ef0d2">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgcb8e190">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgb95775c">2.1. Checking errors</a></li>
|
||||
<li><a href="#org948d335">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff9b62a" class="outline-2">
|
||||
<h2 id="orgff9b62a"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org0c862d8" class="outline-2">
|
||||
<h2 id="org0c862d8"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org47dac7c" class="outline-3">
|
||||
<h3 id="org47dac7c"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgc271441" class="outline-3">
|
||||
<h3 id="orgc271441"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org260bd81" class="outline-2">
|
||||
<h2 id="org260bd81"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org966b702" class="outline-2">
|
||||
<h2 id="org966b702"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org69ef0d2" class="outline-3">
|
||||
<h3 id="org69ef0d2"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgb95775c" class="outline-3">
|
||||
<h3 id="orgb95775c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org0cd0659"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org18368c1"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb8e190" class="outline-3">
|
||||
<h3 id="orgcb8e190"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org948d335" class="outline-3">
|
||||
<h3 id="org948d335"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgaf59070">1. Context</a>
|
||||
<li><a href="#org799ed8d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4938c86">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae862f0">1.2. Access functions</a></li>
|
||||
<li><a href="#orgff8f939">1.1. Data structure</a></li>
|
||||
<li><a href="#org5a3ef27">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb35363">2. Computation</a>
|
||||
<li><a href="#org0ddc871">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org754283a">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgbdc73f4">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6b07bcd">2.1.1. Get</a></li>
|
||||
<li><a href="#org105d18d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1e4baad">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd5f4b46">2.1.4. Test</a></li>
|
||||
<li><a href="#org35a7bae">2.1.1. Get</a></li>
|
||||
<li><a href="#org2c2544d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbc2d8be">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgcab900e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3374950">2.2. Potential energy</a>
|
||||
<li><a href="#org327aeaf">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1cc4fd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd49b55b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org939d4ff">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org08231bf">2.2.4. Test</a></li>
|
||||
<li><a href="#org14e6446">2.2.1. Get</a></li>
|
||||
<li><a href="#org378bdec">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0e040ca">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org73f289d">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge160a5c">2.3. Local energy</a>
|
||||
<li><a href="#org63036ec">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0cd661">2.3.1. Get</a></li>
|
||||
<li><a href="#org5e652d7">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcc91151">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org496c59f">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd97e485">2.3.1. Get</a></li>
|
||||
<li><a href="#org328862c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb4685ef">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org8daecdb">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16d4a09">2.4. Drift vector</a>
|
||||
<li><a href="#org4bceed7">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org3c44850">2.4.1. Get</a></li>
|
||||
<li><a href="#org759ceec">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgf5160f3">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org14ecf7c">2.4.4. Test</a></li>
|
||||
<li><a href="#orga5c292c">2.4.1. Get</a></li>
|
||||
<li><a href="#orga86468e">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2bed337">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org9db6eae">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf59070" class="outline-2">
|
||||
<h2 id="orgaf59070"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org799ed8d" class="outline-2">
|
||||
<h2 id="org799ed8d"><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:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4938c86" class="outline-3">
|
||||
<h3 id="org4938c86"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgff8f939" class="outline-3">
|
||||
<h3 id="orgff8f939"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae862f0" class="outline-3">
|
||||
<h3 id="orgae862f0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5a3ef27" class="outline-3">
|
||||
<h3 id="org5a3ef27"><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
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb35363" class="outline-2">
|
||||
<h2 id="orgdb35363"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0ddc871" class="outline-2">
|
||||
<h2 id="org0ddc871"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org754283a" class="outline-3">
|
||||
<h3 id="org754283a"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgbdc73f4" class="outline-3">
|
||||
<h3 id="orgbdc73f4"><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:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b07bcd" class="outline-4">
|
||||
<h4 id="org6b07bcd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org35a7bae" class="outline-4">
|
||||
<h4 id="org35a7bae"><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>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org105d18d" class="outline-4">
|
||||
<h4 id="org105d18d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2c2544d" class="outline-4">
|
||||
<h4 id="org2c2544d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e4baad" class="outline-4">
|
||||
<h4 id="org1e4baad"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgbc2d8be" class="outline-4">
|
||||
<h4 id="orgbc2d8be"><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="org81dfb80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb411df0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5f4b46" class="outline-4">
|
||||
<h4 id="orgd5f4b46"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgcab900e" class="outline-4">
|
||||
<h4 id="orgcab900e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3374950" class="outline-3">
|
||||
<h3 id="org3374950"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org327aeaf" class="outline-3">
|
||||
<h3 id="org327aeaf"><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
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1cc4fd" class="outline-4">
|
||||
<h4 id="orgc1cc4fd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org14e6446" class="outline-4">
|
||||
<h4 id="org14e6446"><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>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd49b55b" class="outline-4">
|
||||
<h4 id="orgd49b55b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org378bdec" class="outline-4">
|
||||
<h4 id="org378bdec"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org939d4ff" class="outline-4">
|
||||
<h4 id="org939d4ff"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org0e040ca" class="outline-4">
|
||||
<h4 id="org0e040ca"><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="orgb218ace" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86e5942" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08231bf" class="outline-4">
|
||||
<h4 id="org08231bf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org73f289d" class="outline-4">
|
||||
<h4 id="org73f289d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge160a5c" class="outline-3">
|
||||
<h3 id="orge160a5c"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org63036ec" class="outline-3">
|
||||
<h3 id="org63036ec"><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.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd0cd661" class="outline-4">
|
||||
<h4 id="orgd0cd661"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd97e485" class="outline-4">
|
||||
<h4 id="orgd97e485"><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>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e652d7" class="outline-4">
|
||||
<h4 id="org5e652d7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org328862c" class="outline-4">
|
||||
<h4 id="org328862c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc91151" class="outline-4">
|
||||
<h4 id="orgcc91151"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgb4685ef" class="outline-4">
|
||||
<h4 id="orgb4685ef"><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="org05a3e09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6438db0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org496c59f" class="outline-4">
|
||||
<h4 id="org496c59f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org8daecdb" class="outline-4">
|
||||
<h4 id="org8daecdb"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org16d4a09" class="outline-3">
|
||||
<h3 id="org16d4a09"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org4bceed7" class="outline-3">
|
||||
<h3 id="org4bceed7"><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
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c44850" class="outline-4">
|
||||
<h4 id="org3c44850"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga5c292c" class="outline-4">
|
||||
<h4 id="orga5c292c"><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>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org759ceec" class="outline-4">
|
||||
<h4 id="org759ceec"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orga86468e" class="outline-4">
|
||||
<h4 id="orga86468e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5160f3" class="outline-4">
|
||||
<h4 id="orgf5160f3"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org2bed337" class="outline-4">
|
||||
<h4 id="org2bed337"><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="org647f591" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13c703e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14ecf7c" class="outline-4">
|
||||
<h4 id="org14ecf7c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org9db6eae" class="outline-4">
|
||||
<h4 id="org9db6eae"><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: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfd1505b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4a3b965">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgda75e32">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orge2a73b7">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org758e6b9">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9549215">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org00539fa">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcd0f005">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd1505b" class="outline-2">
|
||||
<h2 id="orgfd1505b"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org758e6b9" class="outline-2">
|
||||
<h2 id="org758e6b9"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a3b965" class="outline-2">
|
||||
<h2 id="org4a3b965"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org9549215" class="outline-2">
|
||||
<h2 id="org9549215"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda75e32" class="outline-2">
|
||||
<h2 id="orgda75e32"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org00539fa" class="outline-2">
|
||||
<h2 id="org00539fa"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge2a73b7" class="outline-2">
|
||||
<h2 id="orge2a73b7"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgcd0f005" class="outline-2">
|
||||
<h2 id="orgcd0f005"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab2f778">1. Context</a>
|
||||
<li><a href="#org1830540">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org92e56fd">1.1. Data structure</a></li>
|
||||
<li><a href="#org4f1981d">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org23668f9">1.3. Access functions</a>
|
||||
<li><a href="#orgdcbe299">1.1. Data structure</a></li>
|
||||
<li><a href="#org288c80e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org43b1528">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2636ef9">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7fe9415">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org121e165">1.4. Update</a>
|
||||
<li><a href="#orgef4b12d">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org5db2b92">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org8910f90">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39c3e52">2. Computation</a>
|
||||
<li><a href="#orgf55dca1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org73b7668">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgf179b43">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org325f70c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd5230b3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2deee3c">2.1.3. Compute</a></li>
|
||||
<li><a href="#org58842b0">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org7a76366">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd4c1c58">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc6a94ee">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3e52b52">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7937ac4">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org550282e">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org497b9fe">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf67d48f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org222aeb8">2.2.3. Compute</a></li>
|
||||
<li><a href="#org2af2fcd">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org96ba5b8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdc68dff">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc87e7eb">2.2.3. Compute</a></li>
|
||||
<li><a href="#org6122d4d">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb313974">2.3. Test</a></li>
|
||||
<li><a href="#org2195ffa">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab2f778" class="outline-2">
|
||||
<h2 id="orgab2f778"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1830540" class="outline-2">
|
||||
<h2 id="org1830540"><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:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92e56fd" class="outline-3">
|
||||
<h3 id="org92e56fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdcbe299" class="outline-3">
|
||||
<h3 id="orgdcbe299"><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> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f1981d" class="outline-3">
|
||||
<h3 id="org4f1981d"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org288c80e" class="outline-3">
|
||||
<h3 id="org288c80e"><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
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23668f9" class="outline-3">
|
||||
<h3 id="org23668f9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org43b1528" class="outline-3">
|
||||
<h3 id="org43b1528"><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
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2636ef9" class="outline-4">
|
||||
<h4 id="org2636ef9"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7fe9415" class="outline-4">
|
||||
<h4 id="org7fe9415"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org121e165" class="outline-3">
|
||||
<h3 id="org121e165"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orgef4b12d" class="outline-3">
|
||||
<h3 id="orgef4b12d"><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
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5db2b92" class="outline-4">
|
||||
<h4 id="org5db2b92"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org8910f90" class="outline-4">
|
||||
<h4 id="org8910f90"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39c3e52" class="outline-2">
|
||||
<h2 id="org39c3e52"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf55dca1" class="outline-2">
|
||||
<h2 id="orgf55dca1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org73b7668" class="outline-3">
|
||||
<h3 id="org73b7668"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgf179b43" class="outline-3">
|
||||
<h3 id="orgf179b43"><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-org325f70c" class="outline-4">
|
||||
<h4 id="org325f70c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7a76366" class="outline-4">
|
||||
<h4 id="org7a76366"><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>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5230b3" class="outline-4">
|
||||
<h4 id="orgd5230b3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd4c1c58" class="outline-4">
|
||||
<h4 id="orgd4c1c58"><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>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2deee3c" class="outline-4">
|
||||
<h4 id="org2deee3c"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc6a94ee" class="outline-4">
|
||||
<h4 id="orgc6a94ee"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd7487ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2b958e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58842b0" class="outline-4">
|
||||
<h4 id="org58842b0"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org3e52b52" class="outline-4">
|
||||
<h4 id="org3e52b52"><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
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7937ac4" class="outline-3">
|
||||
<h3 id="org7937ac4"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org550282e" class="outline-3">
|
||||
<h3 id="org550282e"><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-org497b9fe" class="outline-4">
|
||||
<h4 id="org497b9fe"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org96ba5b8" class="outline-4">
|
||||
<h4 id="org96ba5b8"><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>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf67d48f" class="outline-4">
|
||||
<h4 id="orgf67d48f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdc68dff" class="outline-4">
|
||||
<h4 id="orgdc68dff"><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>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org222aeb8" class="outline-4">
|
||||
<h4 id="org222aeb8"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc87e7eb" class="outline-4">
|
||||
<h4 id="orgc87e7eb"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8785f07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fc0f48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2af2fcd" class="outline-4">
|
||||
<h4 id="org2af2fcd"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org6122d4d" class="outline-4">
|
||||
<h4 id="org6122d4d"><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
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb313974" class="outline-3">
|
||||
<h3 id="orgb313974"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org2195ffa" class="outline-3">
|
||||
<h3 id="org2195ffa"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org19bdc83">1. Context</a>
|
||||
<li><a href="#org9eb4000">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4d70486">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd3e959f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcb2841a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org44e77cc">1.4. Test</a></li>
|
||||
<li><a href="#org8d59841">1.1. Data structure</a></li>
|
||||
<li><a href="#org83448e2">1.2. Access functions</a></li>
|
||||
<li><a href="#org7e73241">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1843a31">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae65c55">2. Computation</a>
|
||||
<li><a href="#org48db13f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0097fe2">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org65b7637">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2684f76">2.1.1. Get</a></li>
|
||||
<li><a href="#org5fcb8a3">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcbf57e8">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb65b8a5">2.1.1. Get</a></li>
|
||||
<li><a href="#org4303865">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfb747be">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ce1607">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2034a2e">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0cd3209">2.2.1. Get</a></li>
|
||||
<li><a href="#org0e402a8">2.2.2. Compute</a></li>
|
||||
<li><a href="#org994e370">2.2.3. Test</a></li>
|
||||
<li><a href="#org38823f7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdadf556">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4240e90">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19bdc83" class="outline-2">
|
||||
<h2 id="org19bdc83"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9eb4000" class="outline-2">
|
||||
<h2 id="org9eb4000"><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:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d70486" class="outline-3">
|
||||
<h3 id="org4d70486"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8d59841" class="outline-3">
|
||||
<h3 id="org8d59841"><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> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3e959f" class="outline-3">
|
||||
<h3 id="orgd3e959f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org83448e2" class="outline-3">
|
||||
<h3 id="org83448e2"><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
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb2841a" class="outline-3">
|
||||
<h3 id="orgcb2841a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7e73241" class="outline-3">
|
||||
<h3 id="org7e73241"><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
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44e77cc" class="outline-3">
|
||||
<h3 id="org44e77cc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1843a31" class="outline-3">
|
||||
<h3 id="org1843a31"><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;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae65c55" class="outline-2">
|
||||
<h2 id="orgae65c55"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org48db13f" class="outline-2">
|
||||
<h2 id="org48db13f"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0097fe2" class="outline-3">
|
||||
<h3 id="org0097fe2"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org65b7637" class="outline-3">
|
||||
<h3 id="org65b7637"><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-org2684f76" class="outline-4">
|
||||
<h4 id="org2684f76"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb65b8a5" class="outline-4">
|
||||
<h4 id="orgb65b8a5"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fcb8a3" class="outline-4">
|
||||
<h4 id="org5fcb8a3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4303865" class="outline-4">
|
||||
<h4 id="org4303865"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga6c1bc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61e67b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbf57e8" class="outline-4">
|
||||
<h4 id="orgcbf57e8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgfb747be" class="outline-4">
|
||||
<h4 id="orgfb747be"><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>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ce1607" class="outline-3">
|
||||
<h3 id="org4ce1607"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2034a2e" class="outline-3">
|
||||
<h3 id="org2034a2e"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cd3209" class="outline-4">
|
||||
<h4 id="org0cd3209"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org38823f7" class="outline-4">
|
||||
<h4 id="org38823f7"><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>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e402a8" class="outline-4">
|
||||
<h4 id="org0e402a8"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdadf556" class="outline-4">
|
||||
<h4 id="orgdadf556"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org28bb683" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org835c95c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org994e370" class="outline-4">
|
||||
<h4 id="org994e370"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4240e90" class="outline-4">
|
||||
<h4 id="org4240e90"><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>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7793cf1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org08a8433">2. Precision</a></li>
|
||||
<li><a href="#org7c3a39f">3. Range</a></li>
|
||||
<li><a href="#orgf6f58f0">4. Helper functions</a></li>
|
||||
<li><a href="#orga25fc83">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd5d3e30">2. Precision</a></li>
|
||||
<li><a href="#org569c248">3. Range</a></li>
|
||||
<li><a href="#orgd8be404">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7793cf1" class="outline-2">
|
||||
<h2 id="org7793cf1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orga25fc83" class="outline-2">
|
||||
<h2 id="orga25fc83"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org3ef1a27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1da5d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08a8433" class="outline-2">
|
||||
<h2 id="org08a8433"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgd5d3e30" class="outline-2">
|
||||
<h2 id="orgd5d3e30"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c3a39f" class="outline-2">
|
||||
<h2 id="org7c3a39f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org569c248" class="outline-2">
|
||||
<h2 id="org569c248"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf6f58f0" class="outline-2">
|
||||
<h2 id="orgf6f58f0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgd8be404" class="outline-2">
|
||||
<h2 id="orgd8be404"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org765963f">1. Context</a>
|
||||
<li><a href="#orga26dd72">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5f5482d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc3505b1">1.2. Access functions</a>
|
||||
<li><a href="#org1499393">1.1. Data structure</a></li>
|
||||
<li><a href="#orge55cf06">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0261c8">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org7f2cca1">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org77cbc90">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org99ca1ad">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56a1973">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2dc7da8">1.4. Test</a></li>
|
||||
<li><a href="#org6d6040e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga8b001c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org765963f" class="outline-2">
|
||||
<h2 id="org765963f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga26dd72" class="outline-2">
|
||||
<h2 id="orga26dd72"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f5482d" class="outline-3">
|
||||
<h3 id="org5f5482d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1499393" class="outline-3">
|
||||
<h3 id="org1499393"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3505b1" class="outline-3">
|
||||
<h3 id="orgc3505b1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge55cf06" class="outline-3">
|
||||
<h3 id="orge55cf06"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0261c8" class="outline-4">
|
||||
<h4 id="orgc0261c8"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org77cbc90" class="outline-4">
|
||||
<h4 id="org77cbc90"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f2cca1" class="outline-4">
|
||||
<h4 id="org7f2cca1"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org99ca1ad" class="outline-4">
|
||||
<h4 id="org99ca1ad"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org56a1973" class="outline-3">
|
||||
<h3 id="org56a1973"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6d6040e" class="outline-3">
|
||||
<h3 id="org6d6040e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2dc7da8" class="outline-3">
|
||||
<h3 id="org2dc7da8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga8b001c" class="outline-3">
|
||||
<h3 id="orga8b001c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org39db61f">1. Headers</a></li>
|
||||
<li><a href="#org3fe0293">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org7b8a850">1. Headers</a></li>
|
||||
<li><a href="#orgc5b5781">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org56b12d0">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org69d1ad9">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org024d2b4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5a72fa4">2.1.2. C header</a></li>
|
||||
<li><a href="#org0d25112">2.1.3. C source</a></li>
|
||||
<li><a href="#org9640190">2.1.4. Performance</a></li>
|
||||
<li><a href="#org22b6f6e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd4e10ad">2.1.2. C header</a></li>
|
||||
<li><a href="#org733dfcf">2.1.3. C source</a></li>
|
||||
<li><a href="#org24733a3">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org862699e">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2f42b16">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org919ea45">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org5c61b6e">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge47d9ee">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9fd3f2d">3.1.2. C header</a></li>
|
||||
<li><a href="#org786bd32">3.1.3. C source</a></li>
|
||||
<li><a href="#org0146311">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgd3b7035">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org074c034">3.1.2. C header</a></li>
|
||||
<li><a href="#org2010c03">3.1.3. C source</a></li>
|
||||
<li><a href="#orge1e72f2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5be6512">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgea47223">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org447e730">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org02ea7be">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org252335b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orga549231">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb8c1083">4.1.3. C source</a></li>
|
||||
<li><a href="#org4aa8ae6">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orga04ad2b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org9c3d485">4.1.2. C header</a></li>
|
||||
<li><a href="#orgd5174a0">4.1.3. C source</a></li>
|
||||
<li><a href="#org56d7ff4">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e80d44">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org2b726f6">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org0b007e4">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org317fa75">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgef5bdb1">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org77958ef">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfa6fece">5.1.3. C source</a></li>
|
||||
<li><a href="#org7a8bdce">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgb086319">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org6224817">5.1.2. C header</a></li>
|
||||
<li><a href="#org2d6a12e">5.1.3. C source</a></li>
|
||||
<li><a href="#org444d222">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae3d6b3">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgd6ffdff">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org828114e">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgd0f311b">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3c8f496">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org9260fc5">6.1.2. C header</a></li>
|
||||
<li><a href="#org6e846df">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf180472">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgdaeac53">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org041b879">6.1.2. C header</a></li>
|
||||
<li><a href="#orged6ca2d">6.1.3. C source</a></li>
|
||||
<li><a href="#org69458d8">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf29ce1a">7. Helper Functions</a>
|
||||
<li><a href="#orge36accd">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org595e2ed">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org6f44ae0">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org584cc1e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org2909ba1">7.1.2. C header</a></li>
|
||||
<li><a href="#org8e28240">7.1.3. C source</a></li>
|
||||
<li><a href="#orgd29bc64">7.1.4. Performance</a></li>
|
||||
<li><a href="#org6cad33b">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org6e78fde">7.1.2. C header</a></li>
|
||||
<li><a href="#org54057bb">7.1.3. C source</a></li>
|
||||
<li><a href="#orgfe3833b">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26c8e40">8. End of files</a></li>
|
||||
<li><a href="#org5479e67">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39db61f" class="outline-2">
|
||||
<h2 id="org39db61f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org7b8a850" class="outline-2">
|
||||
<h2 id="org7b8a850"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fe0293" class="outline-2">
|
||||
<h2 id="org3fe0293"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc5b5781" class="outline-2">
|
||||
<h2 id="orgc5b5781"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org56b12d0" class="outline-3">
|
||||
<h3 id="org56b12d0"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org69d1ad9" class="outline-3">
|
||||
<h3 id="org69d1ad9"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org2f56ab1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e40ddf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org024d2b4" class="outline-4">
|
||||
<h4 id="org024d2b4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org22b6f6e" class="outline-4">
|
||||
<h4 id="org22b6f6e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a72fa4" class="outline-4">
|
||||
<h4 id="org5a72fa4"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd4e10ad" class="outline-4">
|
||||
<h4 id="orgd4e10ad"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d25112" class="outline-4">
|
||||
<h4 id="org0d25112"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org733dfcf" class="outline-4">
|
||||
<h4 id="org733dfcf"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9640190" class="outline-4">
|
||||
<h4 id="org9640190"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org24733a3" class="outline-4">
|
||||
<h4 id="org24733a3"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org862699e" class="outline-2">
|
||||
<h2 id="org862699e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2f42b16" class="outline-2">
|
||||
<h2 id="org2f42b16"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org919ea45" class="outline-3">
|
||||
<h3 id="org919ea45"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org5c61b6e" class="outline-3">
|
||||
<h3 id="org5c61b6e"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgd6cd303" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3300de2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge47d9ee" class="outline-4">
|
||||
<h4 id="orge47d9ee"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd3b7035" class="outline-4">
|
||||
<h4 id="orgd3b7035"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fd3f2d" class="outline-4">
|
||||
<h4 id="org9fd3f2d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org074c034" class="outline-4">
|
||||
<h4 id="org074c034"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org786bd32" class="outline-4">
|
||||
<h4 id="org786bd32"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2010c03" class="outline-4">
|
||||
<h4 id="org2010c03"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0146311" class="outline-4">
|
||||
<h4 id="org0146311"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge1e72f2" class="outline-4">
|
||||
<h4 id="orge1e72f2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be6512" class="outline-2">
|
||||
<h2 id="org5be6512"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgea47223" class="outline-2">
|
||||
<h2 id="orgea47223"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org447e730" class="outline-3">
|
||||
<h3 id="org447e730"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org02ea7be" class="outline-3">
|
||||
<h3 id="org02ea7be"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org0c63d40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ff8819" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org252335b" class="outline-4">
|
||||
<h4 id="org252335b"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga04ad2b" class="outline-4">
|
||||
<h4 id="orga04ad2b"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga549231" class="outline-4">
|
||||
<h4 id="orga549231"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9c3d485" class="outline-4">
|
||||
<h4 id="org9c3d485"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8c1083" class="outline-4">
|
||||
<h4 id="orgb8c1083"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd5174a0" class="outline-4">
|
||||
<h4 id="orgd5174a0"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aa8ae6" class="outline-4">
|
||||
<h4 id="org4aa8ae6"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org56d7ff4" class="outline-4">
|
||||
<h4 id="org56d7ff4"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e80d44" class="outline-2">
|
||||
<h2 id="org4e80d44"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org2b726f6" class="outline-2">
|
||||
<h2 id="org2b726f6"><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-org0b007e4" class="outline-3">
|
||||
<h3 id="org0b007e4"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org317fa75" class="outline-3">
|
||||
<h3 id="org317fa75"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org05e116b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8cc44d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgef5bdb1" class="outline-4">
|
||||
<h4 id="orgef5bdb1"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb086319" class="outline-4">
|
||||
<h4 id="orgb086319"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77958ef" class="outline-4">
|
||||
<h4 id="org77958ef"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6224817" class="outline-4">
|
||||
<h4 id="org6224817"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa6fece" class="outline-4">
|
||||
<h4 id="orgfa6fece"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2d6a12e" class="outline-4">
|
||||
<h4 id="org2d6a12e"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a8bdce" class="outline-4">
|
||||
<h4 id="org7a8bdce"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org444d222" class="outline-4">
|
||||
<h4 id="org444d222"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae3d6b3" class="outline-2">
|
||||
<h2 id="orgae3d6b3"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgd6ffdff" class="outline-2">
|
||||
<h2 id="orgd6ffdff"><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-org828114e" class="outline-3">
|
||||
<h3 id="org828114e"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgd0f311b" class="outline-3">
|
||||
<h3 id="orgd0f311b"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org6897e58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb834d52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3c8f496" class="outline-4">
|
||||
<h4 id="org3c8f496"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdaeac53" class="outline-4">
|
||||
<h4 id="orgdaeac53"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9260fc5" class="outline-4">
|
||||
<h4 id="org9260fc5"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org041b879" class="outline-4">
|
||||
<h4 id="org041b879"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e846df" class="outline-4">
|
||||
<h4 id="org6e846df"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orged6ca2d" class="outline-4">
|
||||
<h4 id="orged6ca2d"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf180472" class="outline-4">
|
||||
<h4 id="orgf180472"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org69458d8" class="outline-4">
|
||||
<h4 id="org69458d8"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf29ce1a" class="outline-2">
|
||||
<h2 id="orgf29ce1a"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orge36accd" class="outline-2">
|
||||
<h2 id="orge36accd"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org595e2ed" class="outline-3">
|
||||
<h3 id="org595e2ed"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org6f44ae0" class="outline-3">
|
||||
<h3 id="org6f44ae0"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgf333292" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b96480" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org584cc1e" class="outline-4">
|
||||
<h4 id="org584cc1e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6cad33b" class="outline-4">
|
||||
<h4 id="org6cad33b"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2909ba1" class="outline-4">
|
||||
<h4 id="org2909ba1"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6e78fde" class="outline-4">
|
||||
<h4 id="org6e78fde"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e28240" class="outline-4">
|
||||
<h4 id="org8e28240"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org54057bb" class="outline-4">
|
||||
<h4 id="org54057bb"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd29bc64" class="outline-4">
|
||||
<h4 id="orgd29bc64"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfe3833b" class="outline-4">
|
||||
<h4 id="orgfe3833b"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26c8e40" class="outline-2">
|
||||
<h2 id="org26c8e40"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org5479e67" class="outline-2">
|
||||
<h2 id="org5479e67"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org36876aa">1. CHBrClF</a>
|
||||
<li><a href="#org6d13582">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org990ca7d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9191ce2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb8080bf">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org15661ba">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgb83dfeb">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5b94c6b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org69b93f8">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgf8a5f03">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb093e5e">2. N2</a>
|
||||
<li><a href="#org80a64f0">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org4bbced6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org80b8c5b">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6edda46">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org3b0fb37">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org00a40e7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org223d9bf">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36876aa" class="outline-2">
|
||||
<h2 id="org36876aa"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6d13582" class="outline-2">
|
||||
<h2 id="org6d13582"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org990ca7d" class="outline-3">
|
||||
<h3 id="org990ca7d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb83dfeb" class="outline-3">
|
||||
<h3 id="orgb83dfeb"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9191ce2" class="outline-3">
|
||||
<h3 id="org9191ce2"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org5b94c6b" class="outline-3">
|
||||
<h3 id="org5b94c6b"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8080bf" class="outline-3">
|
||||
<h3 id="orgb8080bf"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org69b93f8" class="outline-3">
|
||||
<h3 id="org69b93f8"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15661ba" class="outline-3">
|
||||
<h3 id="org15661ba"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf8a5f03" class="outline-3">
|
||||
<h3 id="orgf8a5f03"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb093e5e" class="outline-2">
|
||||
<h2 id="orgb093e5e"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org80a64f0" class="outline-2">
|
||||
<h2 id="org80a64f0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bbced6" class="outline-3">
|
||||
<h3 id="org4bbced6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3b0fb37" class="outline-3">
|
||||
<h3 id="org3b0fb37"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80b8c5b" class="outline-3">
|
||||
<h3 id="org80b8c5b"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org00a40e7" class="outline-3">
|
||||
<h3 id="org00a40e7"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6edda46" class="outline-3">
|
||||
<h3 id="org6edda46"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org223d9bf" class="outline-3">
|
||||
<h3 id="org223d9bf"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgec9f891">1. Local functions</a>
|
||||
<li><a href="#org4394744">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8f0bbe">1.1. Open file</a></li>
|
||||
<li><a href="#org7031926">1.2. Electron</a></li>
|
||||
<li><a href="#orgeceb8a7">1.3. Nucleus</a>
|
||||
<li><a href="#org1c11f97">1.1. Open file</a></li>
|
||||
<li><a href="#org4d6ec61">1.2. Electron</a></li>
|
||||
<li><a href="#org49a0b68">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org61cfb74">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org8a1bc72">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org6b43950">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org27b7812">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org7d10c7a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org40c676b">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b4c952">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgaca3c36">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org37c4cf7">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgeb10ba3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5208e57">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc552770">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgd3f0964">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org50a2dde">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org6ce63e6">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgc7a4ff0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbe4e9c2">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org23792bb">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org64e6277">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgbcc5069">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga8d2439">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgca66a47">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org4aa354d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdf4c877">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org215e9fe">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7eb5ce6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orged5ce76">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgff7fab9">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgdcea888">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org203106a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbef1f5e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9c67113">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb35f0f4">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb9bf5dd">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7dacab5">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2fa5bb3">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6a7552">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org24f8c02">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org912a6ab">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org118e4cb">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orge2dc4e8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd3e9ac2">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4541f59">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org7b24e0d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9cd3d1">2. Read everything</a></li>
|
||||
<li><a href="#org586ff66">3. Test</a>
|
||||
<li><a href="#org8a8a573">2. Read everything</a></li>
|
||||
<li><a href="#org643b2c0">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org4595278">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgad9c482">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf04f731">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7b0b775">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org17e816a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org55999d8">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb564b5a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org36719a4">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec9f891" class="outline-2">
|
||||
<h2 id="orgec9f891"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org4394744" class="outline-2">
|
||||
<h2 id="org4394744"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8f0bbe" class="outline-3">
|
||||
<h3 id="orgb8f0bbe"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org1c11f97" class="outline-3">
|
||||
<h3 id="org1c11f97"><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
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7031926" class="outline-3">
|
||||
<h3 id="org7031926"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4d6ec61" class="outline-3">
|
||||
<h3 id="org4d6ec61"><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.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeceb8a7" class="outline-3">
|
||||
<h3 id="orgeceb8a7"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org49a0b68" class="outline-3">
|
||||
<h3 id="org49a0b68"><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.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61cfb74" class="outline-4">
|
||||
<h4 id="org61cfb74"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org27b7812" class="outline-4">
|
||||
<h4 id="org27b7812"><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;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a1bc72" class="outline-4">
|
||||
<h4 id="org8a1bc72"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org7d10c7a" class="outline-4">
|
||||
<h4 id="org7d10c7a"><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">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b43950" class="outline-4">
|
||||
<h4 id="org6b43950"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org40c676b" class="outline-4">
|
||||
<h4 id="org40c676b"><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
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b4c952" class="outline-3">
|
||||
<h3 id="org7b4c952"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgaca3c36" class="outline-3">
|
||||
<h3 id="orgaca3c36"><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.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37c4cf7" class="outline-4">
|
||||
<h4 id="org37c4cf7"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org4aa354d" class="outline-4">
|
||||
<h4 id="org4aa354d"><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
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb10ba3" class="outline-4">
|
||||
<h4 id="orgeb10ba3"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgdf4c877" class="outline-4">
|
||||
<h4 id="orgdf4c877"><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;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5208e57" class="outline-4">
|
||||
<h4 id="org5208e57"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org215e9fe" class="outline-4">
|
||||
<h4 id="org215e9fe"><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;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc552770" class="outline-4">
|
||||
<h4 id="orgc552770"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org7eb5ce6" class="outline-4">
|
||||
<h4 id="org7eb5ce6"><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;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3f0964" class="outline-4">
|
||||
<h4 id="orgd3f0964"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orged5ce76" class="outline-4">
|
||||
<h4 id="orged5ce76"><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">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50a2dde" class="outline-4">
|
||||
<h4 id="org50a2dde"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgff7fab9" class="outline-4">
|
||||
<h4 id="orgff7fab9"><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">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ce63e6" class="outline-4">
|
||||
<h4 id="org6ce63e6"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgdcea888" class="outline-4">
|
||||
<h4 id="orgdcea888"><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">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7a4ff0" class="outline-4">
|
||||
<h4 id="orgc7a4ff0"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org203106a" class="outline-4">
|
||||
<h4 id="org203106a"><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">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe4e9c2" class="outline-4">
|
||||
<h4 id="orgbe4e9c2"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgbef1f5e" class="outline-4">
|
||||
<h4 id="orgbef1f5e"><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">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23792bb" class="outline-4">
|
||||
<h4 id="org23792bb"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org9c67113" class="outline-4">
|
||||
<h4 id="org9c67113"><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">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64e6277" class="outline-4">
|
||||
<h4 id="org64e6277"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb35f0f4" class="outline-4">
|
||||
<h4 id="orgb35f0f4"><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">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcc5069" class="outline-4">
|
||||
<h4 id="orgbcc5069"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb9bf5dd" class="outline-4">
|
||||
<h4 id="orgb9bf5dd"><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">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8d2439" class="outline-4">
|
||||
<h4 id="orga8d2439"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org7dacab5" class="outline-4">
|
||||
<h4 id="org7dacab5"><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">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca66a47" class="outline-4">
|
||||
<h4 id="orgca66a47"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org2fa5bb3" class="outline-4">
|
||||
<h4 id="org2fa5bb3"><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">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd6a7552" class="outline-3">
|
||||
<h3 id="orgd6a7552"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org24f8c02" class="outline-3">
|
||||
<h3 id="org24f8c02"><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.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org912a6ab" class="outline-4">
|
||||
<h4 id="org912a6ab"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orge2dc4e8" class="outline-4">
|
||||
<h4 id="orge2dc4e8"><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;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org118e4cb" class="outline-4">
|
||||
<h4 id="org118e4cb"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgd3e9ac2" class="outline-4">
|
||||
<h4 id="orgd3e9ac2"><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">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4541f59" class="outline-3">
|
||||
<h3 id="org4541f59"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org7b24e0d" class="outline-3">
|
||||
<h3 id="org7b24e0d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge9cd3d1" class="outline-2">
|
||||
<h2 id="orge9cd3d1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8a8a573" class="outline-2">
|
||||
<h2 id="org8a8a573"><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>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org586ff66" class="outline-2">
|
||||
<h2 id="org586ff66"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org643b2c0" class="outline-2">
|
||||
<h2 id="org643b2c0"><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
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4595278" class="outline-4">
|
||||
<h4 id="org4595278"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org17e816a" class="outline-4">
|
||||
<h4 id="org17e816a"><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>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad9c482" class="outline-4">
|
||||
<h4 id="orgad9c482"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org55999d8" class="outline-4">
|
||||
<h4 id="org55999d8"><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>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf04f731" class="outline-4">
|
||||
<h4 id="orgf04f731"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb564b5a" class="outline-4">
|
||||
<h4 id="orgb564b5a"><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>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b0b775" class="outline-4">
|
||||
<h4 id="org7b0b775"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org36719a4" class="outline-4">
|
||||
<h4 id="org36719a4"><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>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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>
|
||||
<!-- 2022-11-14 Mon 13:58 -->
|
||||
<!-- 2022-11-14 Mon 14:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org63428a7">1. Verificarlo probes</a>
|
||||
<li><a href="#orgde5b06f">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orga5a43d8">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgee4d2b8">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org75697ac">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgcbb1794">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgce60040">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1fc7826">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd90324c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6345145">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org594ac25">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0b698e4">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="#orge9514a8">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org6ff394a">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63428a7" class="outline-2">
|
||||
<h2 id="org63428a7"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgde5b06f" class="outline-2">
|
||||
<h2 id="orgde5b06f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga5a43d8" class="outline-3">
|
||||
<h3 id="orga5a43d8"><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-org1fc7826" class="outline-3">
|
||||
<h3 id="org1fc7826"><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>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee4d2b8" class="outline-3">
|
||||
<h3 id="orgee4d2b8"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgd90324c" class="outline-3">
|
||||
<h3 id="orgd90324c"><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>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75697ac" class="outline-3">
|
||||
<h3 id="org75697ac"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org6345145" class="outline-3">
|
||||
<h3 id="org6345145"><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>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbb1794" class="outline-3">
|
||||
<h3 id="orgcbb1794"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org594ac25" class="outline-3">
|
||||
<h3 id="org594ac25"><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>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce60040" class="outline-3">
|
||||
<h3 id="orgce60040"><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-org0b698e4" class="outline-3">
|
||||
<h3 id="org0b698e4"><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>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9514a8" class="outline-2">
|
||||
<h2 id="orge9514a8"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org6ff394a" class="outline-2">
|
||||
<h2 id="org6ff394a"><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>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 13:58</p>
|
||||
<p class="date">Created: 2022-11-14 Mon 14:03</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