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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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<!-- 2023-08-24 Thu 08:15 -->
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<!-- 2023-08-31 Thu 10:06 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-08-24 Thu 08:15</p>
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||||
<p class="date">Created: 2023-08-31 Thu 10:06</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-08-24 Thu 08:16 -->
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<!-- 2023-08-31 Thu 10:06 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#orgca13d42">1. Installing QMCkl</a>
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||||
<li><a href="#org7d31dbe">1. Installing QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org4e13814">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org92c37c3">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org9f55006">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org33396fc">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orgb158175">2. Using QMCkl</a></li>
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||||
<li><a href="#org3e9923d">3. Developing in QMCkl</a>
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||||
<li><a href="#org9157994">2. Using QMCkl</a></li>
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||||
<li><a href="#org7332bd2">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org4712034">3.1. Literate programming</a></li>
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||||
<li><a href="#orgc224431">3.2. Source code editing</a></li>
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||||
<li><a href="#org274bf7f">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org11c3a3a">3.4. Coding rules</a></li>
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<li><a href="#org62ac6c4">3.5. Design of the library</a></li>
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<li><a href="#orgba965c5">3.6. Naming conventions</a></li>
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<li><a href="#org175fc32">3.7. Application programming interface</a></li>
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<li><a href="#org1394a23">3.8. Global state</a></li>
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||||
<li><a href="#orga1931f1">3.9. Headers</a></li>
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<li><a href="#org70fc62a">3.10. Low-level functions</a></li>
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<li><a href="#orgd3fd22d">3.11. High-level functions</a></li>
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||||
<li><a href="#org35728e0">3.12. Numerical precision</a></li>
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<li><a href="#org1068b93">3.13. Algorithms</a></li>
|
||||
<li><a href="#org6c0bb0c">3.1. Literate programming</a></li>
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||||
<li><a href="#org035d3a6">3.2. Source code editing</a></li>
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<li><a href="#orgf7ecd9b">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org64836b8">3.4. Coding rules</a></li>
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||||
<li><a href="#org9f5fd23">3.5. Design of the library</a></li>
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||||
<li><a href="#orgd1b9706">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgd6ce490">3.7. Application programming interface</a></li>
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||||
<li><a href="#org3503d3b">3.8. Global state</a></li>
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||||
<li><a href="#orgbcd914f">3.9. Headers</a></li>
|
||||
<li><a href="#orgeea161f">3.10. Low-level functions</a></li>
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||||
<li><a href="#org0a3f69c">3.11. High-level functions</a></li>
|
||||
<li><a href="#org50dbb0a">3.12. Numerical precision</a></li>
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<li><a href="#org5923ed6">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-orgca13d42" class="outline-2">
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||||
<h2 id="orgca13d42"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org7d31dbe" class="outline-2">
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||||
<h2 id="org7d31dbe"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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<div id="outline-container-org4e13814" class="outline-3">
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<h3 id="org4e13814"><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-org9f55006" class="outline-3">
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<h3 id="org9f55006"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org92c37c3" class="outline-3">
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<h3 id="org92c37c3"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org33396fc" class="outline-3">
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<h3 id="org33396fc"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<p>
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orgb158175" class="outline-2">
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<h2 id="orgb158175"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org9157994" class="outline-2">
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<h2 id="org9157994"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-org3e9923d" class="outline-2">
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<h2 id="org3e9923d"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org7332bd2" class="outline-2">
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<h2 id="org7332bd2"><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-org4712034" class="outline-3">
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<h3 id="org4712034"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org6c0bb0c" class="outline-3">
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<h3 id="org6c0bb0c"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgc224431" class="outline-3">
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<h3 id="orgc224431"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org035d3a6" class="outline-3">
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<h3 id="org035d3a6"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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<div id="outline-container-org274bf7f" class="outline-3">
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<h3 id="org274bf7f"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgf7ecd9b" class="outline-3">
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<h3 id="orgf7ecd9b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
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||||
<div id="outline-container-org11c3a3a" class="outline-3">
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<h3 id="org11c3a3a"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org64836b8" class="outline-3">
|
||||
<h3 id="org64836b8"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org62ac6c4" class="outline-3">
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||||
<h3 id="org62ac6c4"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org9f5fd23" class="outline-3">
|
||||
<h3 id="org9f5fd23"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
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||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ 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-orgba965c5" class="outline-3">
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||||
<h3 id="orgba965c5"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgd1b9706" class="outline-3">
|
||||
<h3 id="orgd1b9706"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
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@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org175fc32" class="outline-3">
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||||
<h3 id="org175fc32"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgd6ce490" class="outline-3">
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||||
<h3 id="orgd6ce490"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org1394a23" class="outline-3">
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<h3 id="org1394a23"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org3503d3b" class="outline-3">
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||||
<h3 id="org3503d3b"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
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="org775bf9a">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org08b8fc6">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-orga1931f1" class="outline-3">
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||||
<h3 id="orga1931f1"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgbcd914f" class="outline-3">
|
||||
<h3 id="orgbcd914f"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70fc62a" class="outline-3">
|
||||
<h3 id="org70fc62a"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgeea161f" class="outline-3">
|
||||
<h3 id="orgeea161f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org775bf9a"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org08b8fc6"><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-orgd3fd22d" class="outline-3">
|
||||
<h3 id="orgd3fd22d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0a3f69c" class="outline-3">
|
||||
<h3 id="org0a3f69c"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35728e0" class="outline-3">
|
||||
<h3 id="org35728e0"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org50dbb0a" class="outline-3">
|
||||
<h3 id="org50dbb0a"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org775bf9a"><code>context</code></a> variable.
|
||||
specified in the <a href="#org08b8fc6"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1068b93" class="outline-3">
|
||||
<h3 id="org1068b93"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org5923ed6" class="outline-3">
|
||||
<h3 id="org5923ed6"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd025e43">1. Introduction</a></li>
|
||||
<li><a href="#org2cc1b04">2. Context</a>
|
||||
<li><a href="#org58de349">1. Introduction</a></li>
|
||||
<li><a href="#org61db90e">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org86f6b0a">2.1. Constant data</a>
|
||||
<li><a href="#org12b4e74">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org4fe166e">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org6b08924">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org35e4008">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge32f7c6">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org802682b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc844f35">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9ea2c2">2.1.2. Access functions</a>
|
||||
<li><a href="#org7aa4468">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org147e27f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org22785f1">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org895f980">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6db9334">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82c9e90">2.2. Computed data</a>
|
||||
<li><a href="#orgc8910a6">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd52b73f">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8f008dc">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org362321c">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgf1339e7">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org08ce87b">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org6385337">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8beb390">3. Radial part</a>
|
||||
<li><a href="#org2b7f6b2">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc579adf">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf21fce4">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2fc42d5">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org9cc8bcf">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6ecea56">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga5f6e2f">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff1d604">4. Polynomial part</a>
|
||||
<li><a href="#orgd135500">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfdd24a7">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgc7feac9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org6f1cc64">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6b7842e">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3752d33">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org315f5be">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgce29406">5.1. Values only</a>
|
||||
<li><a href="#org911eb14">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb57aa61">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8ad7794">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgfcc9bea">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org045adec">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4041d53">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgbe6f6d3">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcb43f6">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgbc52be7">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5f72ce">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgd9eaf5e">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb800fac">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org8d4f53a">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org6a4ab0b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga0ff32e">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd025e43" class="outline-2">
|
||||
<h2 id="orgd025e43"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org58de349" class="outline-2">
|
||||
<h2 id="org58de349"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cc1b04" class="outline-2">
|
||||
<h2 id="org2cc1b04"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org61db90e" class="outline-2">
|
||||
<h2 id="org61db90e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org86f6b0a" class="outline-3">
|
||||
<h3 id="org86f6b0a"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org12b4e74" class="outline-3">
|
||||
<h3 id="org12b4e74"><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="org0d7f4f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4f2a4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgd2766b9"><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="orgd97da07"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgbca3212"><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="org17331f9"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fe166e" class="outline-4">
|
||||
<h4 id="org4fe166e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org6b08924" class="outline-4">
|
||||
<h4 id="org6b08924"><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="#org2cc1b04">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org61db90e">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35e4008" class="outline-5">
|
||||
<h5 id="org35e4008"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org802682b" class="outline-5">
|
||||
<h5 id="org802682b"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge32f7c6" class="outline-5">
|
||||
<h5 id="orge32f7c6"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc844f35" class="outline-5">
|
||||
<h5 id="orgc844f35"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9ea2c2" class="outline-4">
|
||||
<h4 id="orgb9ea2c2"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org7aa4468" class="outline-4">
|
||||
<h4 id="org7aa4468"><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="#org2cc1b04">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org61db90e">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org147e27f" class="outline-5">
|
||||
<h5 id="org147e27f"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org895f980" class="outline-5">
|
||||
<h5 id="org895f980"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22785f1" class="outline-5">
|
||||
<h5 id="org22785f1"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6db9334" class="outline-5">
|
||||
<h5 id="org6db9334"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82c9e90" class="outline-3">
|
||||
<h3 id="org82c9e90"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc8910a6" class="outline-3">
|
||||
<h3 id="orgc8910a6"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd52b73f" class="outline-4">
|
||||
<h4 id="orgd52b73f"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgf1339e7" class="outline-4">
|
||||
<h4 id="orgf1339e7"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f008dc" class="outline-4">
|
||||
<h4 id="org8f008dc"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org08ce87b" class="outline-4">
|
||||
<h4 id="org08ce87b"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org362321c" class="outline-4">
|
||||
<h4 id="org362321c"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org6385337" class="outline-4">
|
||||
<h4 id="org6385337"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#orgf21fce4">3.2</a>.
|
||||
See section <a href="#org6ecea56">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#orgf21fce4">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2fc42d5">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orga5f6e2f">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org2fc42d5">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="#org3752d33">5</a>.
|
||||
See section <a href="#org315f5be">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#org3752d33">5</a>.
|
||||
the current coordinates. See section <a href="#org315f5be">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8beb390" class="outline-2">
|
||||
<h2 id="org8beb390"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org2b7f6b2" class="outline-2">
|
||||
<h2 id="org2b7f6b2"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc579adf" class="outline-3">
|
||||
<h3 id="orgc579adf"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org9cc8bcf" class="outline-3">
|
||||
<h3 id="org9cc8bcf"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf21fce4" class="outline-3">
|
||||
<h3 id="orgf21fce4"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org6ecea56" class="outline-3">
|
||||
<h3 id="org6ecea56"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5e541d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31083ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fc42d5" class="outline-3">
|
||||
<h3 id="org2fc42d5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orga5f6e2f" class="outline-3">
|
||||
<h3 id="orga5f6e2f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgf3bd066" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e9bca4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff1d604" class="outline-2">
|
||||
<h2 id="orgff1d604"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgd135500" class="outline-2">
|
||||
<h2 id="orgd135500"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdd24a7" class="outline-3">
|
||||
<h3 id="orgfdd24a7"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org6f1cc64" class="outline-3">
|
||||
<h3 id="org6f1cc64"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org2f67e07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45a9c13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7feac9" class="outline-3">
|
||||
<h3 id="orgc7feac9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org6b7842e" class="outline-3">
|
||||
<h3 id="org6b7842e"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org21f3dd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3b8742" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3752d33" class="outline-2">
|
||||
<h2 id="org3752d33"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org315f5be" class="outline-2">
|
||||
<h2 id="org315f5be"><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-orgce29406" class="outline-3">
|
||||
<h3 id="orgce29406"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org911eb14" class="outline-3">
|
||||
<h3 id="org911eb14"><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-orgb57aa61" class="outline-4">
|
||||
<h4 id="orgb57aa61"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org045adec" class="outline-4">
|
||||
<h4 id="org045adec"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org06bce1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c8d01d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ad7794" class="outline-4">
|
||||
<h4 id="org8ad7794"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4041d53" class="outline-4">
|
||||
<h4 id="org4041d53"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org720bfb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf9da33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcc9bea" class="outline-4">
|
||||
<h4 id="orgfcc9bea"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgbe6f6d3" class="outline-4">
|
||||
<h4 id="orgbe6f6d3"><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> (
|
||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcb43f6" class="outline-3">
|
||||
<h3 id="orgfcb43f6"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgbc52be7" class="outline-3">
|
||||
<h3 id="orgbc52be7"><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-orgd5f72ce" class="outline-4">
|
||||
<h4 id="orgd5f72ce"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org8d4f53a" class="outline-4">
|
||||
<h4 id="org8d4f53a"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org666dcac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org90aaac4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9eaf5e" class="outline-4">
|
||||
<h4 id="orgd9eaf5e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6a4ab0b" class="outline-4">
|
||||
<h4 id="org6a4ab0b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org2cd99a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28a3b9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb800fac" class="outline-4">
|
||||
<h4 id="orgb800fac"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga0ff32e" class="outline-4">
|
||||
<h4 id="orga0ff32e"><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> (
|
||||
@ -4164,7 +4164,7 @@ 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: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4e250cf">-</a></li>
|
||||
<li><a href="#org48f37c6">1. Data types</a>
|
||||
<li><a href="#orgcc53e25">-</a></li>
|
||||
<li><a href="#org214d891">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org4ebb0a7">1.1. Vector</a></li>
|
||||
<li><a href="#org7467132">1.2. Matrix</a></li>
|
||||
<li><a href="#org3a0893e">1.3. Tensor</a></li>
|
||||
<li><a href="#org70d7fa3">1.4. Reshaping</a>
|
||||
<li><a href="#org9583359">1.1. Vector</a></li>
|
||||
<li><a href="#orgcfe2b7a">1.2. Matrix</a></li>
|
||||
<li><a href="#org94b8b6b">1.3. Tensor</a></li>
|
||||
<li><a href="#org83d77c7">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org1376964">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org2cf3d1c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8f1cd56">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org468908b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5d47691">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org7b9b815">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org5d50adc">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org9cc19c6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgfa75713">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc028909">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgac839e3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd4ec6e4">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc34dabe">1.5. Access macros</a></li>
|
||||
<li><a href="#org28ed460">1.6. Set all elements</a>
|
||||
<li><a href="#orgd0eeb1c">1.5. Access macros</a></li>
|
||||
<li><a href="#orgfba65f0">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org66a2fae">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgeff362a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org79a69a1">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org2b23d78">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgade65d6">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org485b7ef">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9767861">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orga350738">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org250972f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgd3c9779">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d68c6b">2. Matrix operations</a>
|
||||
<li><a href="#org86c8443">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org08d4fa7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7587f8e">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6702d22">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org7a697da">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org4bd483b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orge1a9d47">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb642cc5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org05a9c2a">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9dd882d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org02312c4">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9770b3f">2.5.1. C interface</a></li>
|
||||
<li><a href="#org360ab5f">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc53e3c0">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org0314333">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb78009c">3. Utilities</a></li>
|
||||
<li><a href="#org63ce85d">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e250cf" class="outline-2">
|
||||
<h2 id="org4e250cf">-</h2>
|
||||
<div class="outline-text-2" id="text-org4e250cf">
|
||||
<div id="outline-container-orgcc53e25" class="outline-2">
|
||||
<h2 id="orgcc53e25">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcc53e25">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48f37c6" class="outline-2">
|
||||
<h2 id="org48f37c6"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org214d891" class="outline-2">
|
||||
<h2 id="org214d891"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4ebb0a7" class="outline-3">
|
||||
<h3 id="org4ebb0a7"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org9583359" class="outline-3">
|
||||
<h3 id="org9583359"><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">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7467132" class="outline-3">
|
||||
<h3 id="org7467132"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgcfe2b7a" class="outline-3">
|
||||
<h3 id="orgcfe2b7a"><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">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a0893e" class="outline-3">
|
||||
<h3 id="org3a0893e"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org94b8b6b" class="outline-3">
|
||||
<h3 id="org94b8b6b"><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">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d7fa3" class="outline-3">
|
||||
<h3 id="org70d7fa3"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org83d77c7" class="outline-3">
|
||||
<h3 id="org83d77c7"><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-org1376964" class="outline-4">
|
||||
<h4 id="org1376964"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org5d50adc" class="outline-4">
|
||||
<h4 id="org5d50adc"><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>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cf3d1c" class="outline-4">
|
||||
<h4 id="org2cf3d1c"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org9cc19c6" class="outline-4">
|
||||
<h4 id="org9cc19c6"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f1cd56" class="outline-4">
|
||||
<h4 id="org8f1cd56"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgfa75713" class="outline-4">
|
||||
<h4 id="orgfa75713"><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>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org468908b" class="outline-4">
|
||||
<h4 id="org468908b"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgc028909" class="outline-4">
|
||||
<h4 id="orgc028909"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d47691" class="outline-4">
|
||||
<h4 id="org5d47691"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgac839e3" class="outline-4">
|
||||
<h4 id="orgac839e3"><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>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b9b815" class="outline-4">
|
||||
<h4 id="org7b9b815"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgd4ec6e4" class="outline-4">
|
||||
<h4 id="orgd4ec6e4"><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>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc34dabe" class="outline-3">
|
||||
<h3 id="orgc34dabe"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd0eeb1c" class="outline-3">
|
||||
<h3 id="orgd0eeb1c"><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
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28ed460" class="outline-3">
|
||||
<h3 id="org28ed460"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgfba65f0" class="outline-3">
|
||||
<h3 id="orgfba65f0"><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-org66a2fae" class="outline-4">
|
||||
<h4 id="org66a2fae"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org2b23d78" class="outline-4">
|
||||
<h4 id="org2b23d78"><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>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeff362a" class="outline-4">
|
||||
<h4 id="orgeff362a"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgade65d6" class="outline-4">
|
||||
<h4 id="orgade65d6"><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>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79a69a1" class="outline-4">
|
||||
<h4 id="org79a69a1"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org485b7ef" class="outline-4">
|
||||
<h4 id="org485b7ef"><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>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9767861" class="outline-3">
|
||||
<h3 id="org9767861"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org250972f" class="outline-3">
|
||||
<h3 id="org250972f"><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>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga350738" class="outline-3">
|
||||
<h3 id="orga350738"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgd3c9779" class="outline-3">
|
||||
<h3 id="orgd3c9779"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d68c6b" class="outline-2">
|
||||
<h2 id="org2d68c6b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org86c8443" class="outline-2">
|
||||
<h2 id="org86c8443"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org08d4fa7" class="outline-3">
|
||||
<h3 id="org08d4fa7"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orge1a9d47" class="outline-3">
|
||||
<h3 id="orge1a9d47"><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:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org9bf03fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05d9812" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7587f8e" class="outline-3">
|
||||
<h3 id="org7587f8e"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb642cc5" class="outline-3">
|
||||
<h3 id="orgb642cc5"><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>
|
||||
@ -1062,7 +1062,7 @@ 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="org66ce474" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc0b977" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6702d22" class="outline-3">
|
||||
<h3 id="org6702d22"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org05a9c2a" class="outline-3">
|
||||
<h3 id="org05a9c2a"><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:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc48cebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org632b742" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a697da" class="outline-3">
|
||||
<h3 id="org7a697da"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org9dd882d" class="outline-3">
|
||||
<h3 id="org9dd882d"><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
|
||||
@ -1374,7 +1374,7 @@ 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="org0a678b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9faee2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bd483b" class="outline-3">
|
||||
<h3 id="org4bd483b"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org02312c4" class="outline-3">
|
||||
<h3 id="org02312c4"><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>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgceed1b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org958016b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9770b3f" class="outline-4">
|
||||
<h4 id="org9770b3f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org360ab5f" class="outline-4">
|
||||
<h4 id="org360ab5f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc53e3c0" class="outline-3">
|
||||
<h3 id="orgc53e3c0"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org0314333" class="outline-3">
|
||||
<h3 id="org0314333"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb78009c" class="outline-2">
|
||||
<h2 id="orgb78009c"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org63ce85d" class="outline-2">
|
||||
<h2 id="org63ce85d"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org84cb1b2">1. Context handling</a>
|
||||
<li><a href="#orga0e1458">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org87ece25">1.1. Data structure</a></li>
|
||||
<li><a href="#orge562cd6">1.2. Creation</a></li>
|
||||
<li><a href="#org0093e1a">1.3. Locking</a></li>
|
||||
<li><a href="#org2e751ba">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgc5f5314">1.5. Destroy</a></li>
|
||||
<li><a href="#orgd152439">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaf6d7a1">1.2. Creation</a></li>
|
||||
<li><a href="#org3c015ea">1.3. Locking</a></li>
|
||||
<li><a href="#orgc6d4a2a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgee34e4e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84cb1b2" class="outline-2">
|
||||
<h2 id="org84cb1b2"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orga0e1458" class="outline-2">
|
||||
<h2 id="orga0e1458"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org2ff1860"><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="org026eb2f"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87ece25" class="outline-3">
|
||||
<h3 id="org87ece25"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd152439" class="outline-3">
|
||||
<h3 id="orgd152439"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orge562cd6"><code>qmckl_context_create</code></a> <a href="#orgc5f5314"><code>qmckl_context_destroy</code></a> and <a href="#org2e751ba"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgaf6d7a1"><code>qmckl_context_create</code></a> <a href="#orgee34e4e"><code>qmckl_context_destroy</code></a> and <a href="#orgc6d4a2a"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge562cd6" class="outline-3">
|
||||
<h3 id="orge562cd6"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgaf6d7a1" class="outline-3">
|
||||
<h3 id="orgaf6d7a1"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0093e1a" class="outline-3">
|
||||
<h3 id="org0093e1a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org3c015ea" class="outline-3">
|
||||
<h3 id="org3c015ea"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2e751ba" class="outline-3">
|
||||
<h3 id="org2e751ba"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgc6d4a2a" class="outline-3">
|
||||
<h3 id="orgc6d4a2a"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc5f5314" class="outline-3">
|
||||
<h3 id="orgc5f5314"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgee34e4e" class="outline-3">
|
||||
<h3 id="orgee34e4e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</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>
|
||||
<!-- 2023-08-24 Thu 08:15 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgebf2f75">1. Context</a>
|
||||
<li><a href="#org8939230">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org02ab2c0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcf214a6">1.2. Access functions</a></li>
|
||||
<li><a href="#org370521f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb500bb9">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org6c3eb5a">1.5. Test</a></li>
|
||||
<li><a href="#orgfd8e9d9">1.1. Data structure</a></li>
|
||||
<li><a href="#org2e97223">1.2. Access functions</a></li>
|
||||
<li><a href="#org8323cd1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org222d5c7">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga1e1509">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5da2588">2. Computation</a>
|
||||
<li><a href="#org774cff5">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org78f01f6">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgaf0bc35">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2f7fe2c">2.1.1. Get</a></li>
|
||||
<li><a href="#org6ba85ee">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3c0caa6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0c5bb8b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org056a324">2.1.5. Test</a></li>
|
||||
<li><a href="#org90d2d02">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf61819f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org03df408">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4a47959">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgbca53d0">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5209ed3">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orge318d6f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc6ed82">2.2.1. Get</a></li>
|
||||
<li><a href="#org496fd74">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdf2feae">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdccd03a">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4790c12">2.2.1. Get</a></li>
|
||||
<li><a href="#org485c588">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2278e6d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org06cd8ef">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebf2f75" class="outline-2">
|
||||
<h2 id="orgebf2f75"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8939230" class="outline-2">
|
||||
<h2 id="org8939230"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02ab2c0" class="outline-3">
|
||||
<h3 id="org02ab2c0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfd8e9d9" class="outline-3">
|
||||
<h3 id="orgfd8e9d9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf214a6" class="outline-3">
|
||||
<h3 id="orgcf214a6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2e97223" class="outline-3">
|
||||
<h3 id="org2e97223"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org370521f" class="outline-3">
|
||||
<h3 id="org370521f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8323cd1" class="outline-3">
|
||||
<h3 id="org8323cd1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb500bb9" class="outline-3">
|
||||
<h3 id="orgb500bb9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org222d5c7" class="outline-3">
|
||||
<h3 id="org222d5c7"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org6c3eb5a" class="outline-3">
|
||||
<h3 id="org6c3eb5a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga1e1509" class="outline-3">
|
||||
<h3 id="orga1e1509"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5da2588" class="outline-2">
|
||||
<h2 id="org5da2588"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org774cff5" class="outline-2">
|
||||
<h2 id="org774cff5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org78f01f6" class="outline-3">
|
||||
<h3 id="org78f01f6"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgaf0bc35" class="outline-3">
|
||||
<h3 id="orgaf0bc35"><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-org2f7fe2c" class="outline-4">
|
||||
<h4 id="org2f7fe2c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org90d2d02" class="outline-4">
|
||||
<h4 id="org90d2d02"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ba85ee" class="outline-4">
|
||||
<h4 id="org6ba85ee"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf61819f" class="outline-4">
|
||||
<h4 id="orgf61819f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c0caa6" class="outline-4">
|
||||
<h4 id="org3c0caa6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org03df408" class="outline-4">
|
||||
<h4 id="org03df408"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge81b7cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58ad3b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c5bb8b" class="outline-4">
|
||||
<h4 id="org0c5bb8b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4a47959" class="outline-4">
|
||||
<h4 id="org4a47959"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgd91eb72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39f2670" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org056a324" class="outline-4">
|
||||
<h4 id="org056a324"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgbca53d0" class="outline-4">
|
||||
<h4 id="orgbca53d0"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5209ed3" class="outline-3">
|
||||
<h3 id="org5209ed3"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orge318d6f" class="outline-3">
|
||||
<h3 id="orge318d6f"><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-orgbc6ed82" class="outline-4">
|
||||
<h4 id="orgbc6ed82"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4790c12" class="outline-4">
|
||||
<h4 id="org4790c12"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org496fd74" class="outline-4">
|
||||
<h4 id="org496fd74"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org485c588" class="outline-4">
|
||||
<h4 id="org485c588"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf2feae" class="outline-4">
|
||||
<h4 id="orgdf2feae"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org2278e6d" class="outline-4">
|
||||
<h4 id="org2278e6d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5257626" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org071ed80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdccd03a" class="outline-4">
|
||||
<h4 id="orgdccd03a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org06cd8ef" class="outline-4">
|
||||
<h4 id="org06cd8ef"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orge26c601" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4566068" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:15</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9748666">1. Squared distance</a>
|
||||
<li><a href="#org1def2b4">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4fa1529">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgb04a6db">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org81a27a6">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgfefc108">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4265068">2. Distance</a>
|
||||
<li><a href="#orgbcccf9d">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc947f4a">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org51a49cb">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org51d9dda">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org61da9b2">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb07c94c">2.1.3. Source</a></li>
|
||||
<li><a href="#org00ba037">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgfd8c981">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga23e89e">2.1.2. C header</a></li>
|
||||
<li><a href="#org4eabb0f">2.1.3. Source</a></li>
|
||||
<li><a href="#org42d94a0">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5acefe3">3. Rescaled Distance</a>
|
||||
<li><a href="#org7899c9e">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8725efb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org20f166f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc2de388">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1a471c9">3.1.2. C header</a></li>
|
||||
<li><a href="#org0beb2f9">3.1.3. Source</a></li>
|
||||
<li><a href="#orgad697be">3.1.4. Performance</a></li>
|
||||
<li><a href="#org76674b6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org51f9b7e">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdc22da8">3.1.3. Source</a></li>
|
||||
<li><a href="#orgaf86eac">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f108a1">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org7ff095a">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2c67d15">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org8213a00">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9748666" class="outline-2">
|
||||
<h2 id="org9748666"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org1def2b4" class="outline-2">
|
||||
<h2 id="org1def2b4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4fa1529" class="outline-3">
|
||||
<h3 id="org4fa1529"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgb04a6db" class="outline-3">
|
||||
<h3 id="orgb04a6db"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org6779a94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgafb4158" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81a27a6" class="outline-4">
|
||||
<h4 id="org81a27a6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgfefc108" class="outline-4">
|
||||
<h4 id="orgfefc108"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4265068" class="outline-2">
|
||||
<h2 id="org4265068"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgbcccf9d" class="outline-2">
|
||||
<h2 id="orgbcccf9d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc947f4a" class="outline-3">
|
||||
<h3 id="orgc947f4a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org51a49cb" class="outline-3">
|
||||
<h3 id="org51a49cb"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgdf299ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb63801f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51d9dda" class="outline-4">
|
||||
<h4 id="org51d9dda"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfd8c981" class="outline-4">
|
||||
<h4 id="orgfd8c981"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61da9b2" class="outline-4">
|
||||
<h4 id="org61da9b2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga23e89e" class="outline-4">
|
||||
<h4 id="orga23e89e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb07c94c" class="outline-4">
|
||||
<h4 id="orgb07c94c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4eabb0f" class="outline-4">
|
||||
<h4 id="org4eabb0f"><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>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00ba037" class="outline-4">
|
||||
<h4 id="org00ba037"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org42d94a0" class="outline-4">
|
||||
<h4 id="org42d94a0"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5acefe3" class="outline-2">
|
||||
<h2 id="org5acefe3"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org7899c9e" class="outline-2">
|
||||
<h2 id="org7899c9e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8725efb" class="outline-3">
|
||||
<h3 id="org8725efb"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org20f166f" class="outline-3">
|
||||
<h3 id="org20f166f"><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
|
||||
@ -1029,7 +1029,7 @@ 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="orge56c7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb54b01f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2de388" class="outline-4">
|
||||
<h4 id="orgc2de388"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org76674b6" class="outline-4">
|
||||
<h4 id="org76674b6"><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>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a471c9" class="outline-4">
|
||||
<h4 id="org1a471c9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org51f9b7e" class="outline-4">
|
||||
<h4 id="org51f9b7e"><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> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0beb2f9" class="outline-4">
|
||||
<h4 id="org0beb2f9"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdc22da8" class="outline-4">
|
||||
<h4 id="orgdc22da8"><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>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad697be" class="outline-4">
|
||||
<h4 id="orgad697be"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgaf86eac" class="outline-4">
|
||||
<h4 id="orgaf86eac"><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.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7f108a1" class="outline-2">
|
||||
<h2 id="org7f108a1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org7ff095a" class="outline-2">
|
||||
<h2 id="org7ff095a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2c67d15" class="outline-3">
|
||||
<h3 id="org2c67d15"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org8213a00" class="outline-3">
|
||||
<h3 id="org8213a00"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1399,7 +1399,7 @@ 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="orge6fa8bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8953cd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ 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: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7f3a1e4">1. Context</a>
|
||||
<li><a href="#org0bcf682">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfaf3fd0">1.1. Data structure</a></li>
|
||||
<li><a href="#orge725674">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb717d81">1.3. Access functions</a>
|
||||
<li><a href="#org308b4fd">1.1. Data structure</a></li>
|
||||
<li><a href="#orge1f6c68">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc66be02">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf03c07e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc838e28">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0e83578">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgad97ff9">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org07c9e9f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org9e0f631">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5680247">1.4. Test</a></li>
|
||||
<li><a href="#org3bfe5f0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41affd5">2. Computation</a>
|
||||
<li><a href="#org727088f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb658fcd">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc0f0ea4">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org01ccb33">2.1.1. Get</a></li>
|
||||
<li><a href="#org3904e80">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga541886">2.1.3. Test</a></li>
|
||||
<li><a href="#orgc066e36">2.1.1. Get</a></li>
|
||||
<li><a href="#org4189cbd">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc4ab1d6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8934827">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgdf45665">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0782613">2.2.1. Get</a></li>
|
||||
<li><a href="#orga136512">2.2.2. Compute</a></li>
|
||||
<li><a href="#org61e1460">2.2.3. Test</a></li>
|
||||
<li><a href="#orgfa8a846">2.2.1. Get</a></li>
|
||||
<li><a href="#org8c09731">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd3b4c01">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga243c24">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org38ece9c">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7db02b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfbb0bd2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfe266e5">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb919b2e">2.3.1. Get</a></li>
|
||||
<li><a href="#org5d64988">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd5684ed">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge248b02">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgdf887d7">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9bb2da">2.4.1. Get</a></li>
|
||||
<li><a href="#org7f1f3e6">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5517e24">2.4.3. Test</a></li>
|
||||
<li><a href="#orgdb6944c">2.4.1. Get</a></li>
|
||||
<li><a href="#org86d1af5">2.4.2. Compute</a></li>
|
||||
<li><a href="#org3e94c34">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b9ef57">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org48c6b55">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f3a1e4" class="outline-2">
|
||||
<h2 id="org7f3a1e4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0bcf682" class="outline-2">
|
||||
<h2 id="org0bcf682"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfaf3fd0" class="outline-3">
|
||||
<h3 id="orgfaf3fd0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org308b4fd" class="outline-3">
|
||||
<h3 id="org308b4fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge725674" class="outline-3">
|
||||
<h3 id="orge725674"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge1f6c68" class="outline-3">
|
||||
<h3 id="orge1f6c68"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb717d81" class="outline-3">
|
||||
<h3 id="orgb717d81"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgc66be02" class="outline-3">
|
||||
<h3 id="orgc66be02"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf03c07e" class="outline-4">
|
||||
<h4 id="orgf03c07e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgad97ff9" class="outline-4">
|
||||
<h4 id="orgad97ff9"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc838e28" class="outline-4">
|
||||
<h4 id="orgc838e28"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org07c9e9f" class="outline-4">
|
||||
<h4 id="org07c9e9f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e83578" class="outline-4">
|
||||
<h4 id="org0e83578"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org9e0f631" class="outline-4">
|
||||
<h4 id="org9e0f631"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5680247" class="outline-3">
|
||||
<h3 id="org5680247"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3bfe5f0" class="outline-3">
|
||||
<h3 id="org3bfe5f0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41affd5" class="outline-2">
|
||||
<h2 id="org41affd5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org727088f" class="outline-2">
|
||||
<h2 id="org727088f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb658fcd" class="outline-3">
|
||||
<h3 id="orgb658fcd"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc0f0ea4" class="outline-3">
|
||||
<h3 id="orgc0f0ea4"><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-org01ccb33" class="outline-4">
|
||||
<h4 id="org01ccb33"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc066e36" class="outline-4">
|
||||
<h4 id="orgc066e36"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3904e80" class="outline-4">
|
||||
<h4 id="org3904e80"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4189cbd" class="outline-4">
|
||||
<h4 id="org4189cbd"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org118fb15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8a280a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga541886" class="outline-4">
|
||||
<h4 id="orga541886"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc4ab1d6" class="outline-4">
|
||||
<h4 id="orgc4ab1d6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8934827" class="outline-3">
|
||||
<h3 id="org8934827"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgdf45665" class="outline-3">
|
||||
<h3 id="orgdf45665"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0782613" class="outline-4">
|
||||
<h4 id="org0782613"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa8a846" class="outline-4">
|
||||
<h4 id="orgfa8a846"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga136512" class="outline-4">
|
||||
<h4 id="orga136512"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org8c09731" class="outline-4">
|
||||
<h4 id="org8c09731"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgd5bb587" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7fa2031" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61e1460" class="outline-4">
|
||||
<h4 id="org61e1460"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd3b4c01" class="outline-4">
|
||||
<h4 id="orgd3b4c01"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga243c24" class="outline-3">
|
||||
<h3 id="orga243c24"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org38ece9c" class="outline-3">
|
||||
<h3 id="org38ece9c"><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-orgf7db02b" class="outline-4">
|
||||
<h4 id="orgf7db02b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb919b2e" class="outline-4">
|
||||
<h4 id="orgb919b2e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbb0bd2" class="outline-4">
|
||||
<h4 id="orgfbb0bd2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org5d64988" class="outline-4">
|
||||
<h4 id="org5d64988"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org47eeb21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf56822e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe266e5" class="outline-4">
|
||||
<h4 id="orgfe266e5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd5684ed" class="outline-4">
|
||||
<h4 id="orgd5684ed"><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">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge248b02" class="outline-3">
|
||||
<h3 id="orge248b02"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgdf887d7" class="outline-3">
|
||||
<h3 id="orgdf887d7"><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
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9bb2da" class="outline-4">
|
||||
<h4 id="orgb9bb2da"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdb6944c" class="outline-4">
|
||||
<h4 id="orgdb6944c"><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>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f1f3e6" class="outline-4">
|
||||
<h4 id="org7f1f3e6"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org86d1af5" class="outline-4">
|
||||
<h4 id="org86d1af5"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org28e8ad7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org264622a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5517e24" class="outline-4">
|
||||
<h4 id="org5517e24"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org3e94c34" class="outline-4">
|
||||
<h4 id="org3e94c34"><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];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b9ef57" class="outline-3">
|
||||
<h3 id="org2b9ef57"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org48c6b55" class="outline-3">
|
||||
<h3 id="org48c6b55"><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: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</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>
|
||||
<!-- 2023-08-24 Thu 08:15 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge646af3">-</a></li>
|
||||
<li><a href="#org7bdd6d0">1. Decoding errors</a></li>
|
||||
<li><a href="#org6edf80e">2. Data structure in context</a></li>
|
||||
<li><a href="#org41c59dc">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1286e20">4. Get the error</a></li>
|
||||
<li><a href="#orgc84877f">5. Failing</a></li>
|
||||
<li><a href="#org330482a">6. Last error</a>
|
||||
<li><a href="#orgd8e1da8">-</a></li>
|
||||
<li><a href="#orga499e52">1. Decoding errors</a></li>
|
||||
<li><a href="#orgaac881f">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb40692e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org730c033">4. Get the error</a></li>
|
||||
<li><a href="#orgcff35ed">5. Failing</a></li>
|
||||
<li><a href="#org9c9ab79">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org74b3696">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org4d9c726">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d05ffa">7. Helper functions for debugging</a>
|
||||
<li><a href="#org9903fcd">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgc75b8b5">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2d56843">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge646af3" class="outline-2">
|
||||
<h2 id="orge646af3">-</h2>
|
||||
<div class="outline-text-2" id="text-orge646af3">
|
||||
<div id="outline-container-orgd8e1da8" class="outline-2">
|
||||
<h2 id="orgd8e1da8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd8e1da8">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge83048d"><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="org0b6a550"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgd5c7d50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org222061e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bdd6d0" class="outline-2">
|
||||
<h2 id="org7bdd6d0"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orga499e52" class="outline-2">
|
||||
<h2 id="orga499e52"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6edf80e" class="outline-2">
|
||||
<h2 id="org6edf80e"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgaac881f" class="outline-2">
|
||||
<h2 id="orgaac881f"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41c59dc" class="outline-2">
|
||||
<h2 id="org41c59dc"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgb40692e" class="outline-2">
|
||||
<h2 id="orgb40692e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1286e20" class="outline-2">
|
||||
<h2 id="org1286e20"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org730c033" class="outline-2">
|
||||
<h2 id="org730c033"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc84877f" class="outline-2">
|
||||
<h2 id="orgc84877f"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgcff35ed" class="outline-2">
|
||||
<h2 id="orgcff35ed"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org330482a" class="outline-2">
|
||||
<h2 id="org330482a"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org9c9ab79" class="outline-2">
|
||||
<h2 id="org9c9ab79"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org74b3696" class="outline-3">
|
||||
<h3 id="org74b3696"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org4d9c726" class="outline-3">
|
||||
<h3 id="org4d9c726"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d05ffa" class="outline-2">
|
||||
<h2 id="org8d05ffa"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org9903fcd" class="outline-2">
|
||||
<h2 id="org9903fcd"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc75b8b5" class="outline-3">
|
||||
<h3 id="orgc75b8b5"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2d56843" class="outline-3">
|
||||
<h3 id="org2d56843"><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: 2023-08-24 Thu 08:15</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1b3f3e9">1. Python</a>
|
||||
<li><a href="#org3d1cb9e">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org75c14ce">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgad1f506">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3542edc">2. Fortran</a>
|
||||
<li><a href="#orgc489278">2. C</a>
|
||||
<ul>
|
||||
<li><a href="#org792538d">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgc52598a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgb9dbe13">2.1. Check numerically that MOs are orthonormal, with cusp fitting</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a36572">3. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org64b35b7">3.1. Checking errors</a></li>
|
||||
<li><a href="#org3d75e2f">3.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3f3e9" class="outline-2">
|
||||
<h2 id="org1b3f3e9"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org3d1cb9e" class="outline-2">
|
||||
<h2 id="org3d1cb9e"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org75c14ce" class="outline-3">
|
||||
<h3 id="org75c14ce"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgad1f506" class="outline-3">
|
||||
<h3 id="orgad1f506"><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
|
||||
@ -497,7 +502,7 @@ and thus obtain the matrix \(M_{ki} = \langle \mathbf{r}_k | \phi_i \rangle =
|
||||
<span style="color: #a0522d;">mo_value</span> = qmckl.get_mo_basis_mo_value(context, point_num*mo_num)
|
||||
<span style="color: #a0522d;">after</span> = time.time()
|
||||
|
||||
<span style="color: #a0522d;">mo_value</span> = np.reshape( mo_value, (point_num, mo_num) )
|
||||
<span style="color: #a0522d;">mo_value</span> = np.reshape( mo_value, (point_num, mo_num) ).T # <span style="color: #b22222;">Transpose to get mo_num x point_num</span>
|
||||
|
||||
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"Number of MOs: "</span>, mo_num)
|
||||
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"Number of grid points: "</span>, point_num)
|
||||
@ -509,16 +514,16 @@ and thus obtain the matrix \(M_{ki} = \langle \mathbf{r}_k | \phi_i \rangle =
|
||||
<pre class="example">
|
||||
Number of MOs: 201
|
||||
Number of grid points: 1728000
|
||||
Execution time : 3.511528968811035 seconds
|
||||
Execution time : 5.577778577804565 seconds
|
||||
</pre>
|
||||
|
||||
<p>
|
||||
and finally we compute the overlap between all the MOs as
|
||||
\(M^\dagger M\).
|
||||
\(M.M^\dagger\).
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a0522d;">overlap</span> = mo_value.T @ mo_value * dr
|
||||
<pre class="src src-python"><span style="color: #a0522d;">overlap</span> = mo_value @ mo_value.T * dr
|
||||
<span style="color: #a020f0;">print</span> (overlap)
|
||||
</pre>
|
||||
</div>
|
||||
@ -542,21 +547,340 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3542edc" class="outline-2">
|
||||
<h2 id="org3542edc"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgc489278" class="outline-2">
|
||||
<h2 id="orgc489278"><span class="section-number-2">2</span> C</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org792538d" class="outline-3">
|
||||
<h3 id="org792538d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgb9dbe13" class="outline-3">
|
||||
<h3 id="orgb9dbe13"><span class="section-number-3">2.1</span> Check numerically that MOs are orthonormal, with cusp fitting</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
between the molecular orbitals:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r})
|
||||
\text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k)
|
||||
\phi_j(\mathbf{r}_k) \delta \mathbf{r}
|
||||
\]
|
||||
\[
|
||||
S_{ij} = \langle \phi_i | \phi_j \rangle
|
||||
\sim \sum_{k=1}^{N} \langle \phi_i | \mathbf{r}_k \rangle
|
||||
\langle \mathbf{r}_k | \phi_j \rangle
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
We apply the cusp fitting procedure, so the MOs might deviate
|
||||
slightly from orthonormality.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><qmckl.h></span>
|
||||
<span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdio.h></span>
|
||||
<span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><string.h></span>
|
||||
//<span style="color: #b22222;">#include <time.h></span>
|
||||
<span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><sys/time.h></span>
|
||||
|
||||
<span style="color: #228b22;">int</span> <span style="color: #0000ff;">main</span>(<span style="color: #228b22;">int</span> <span style="color: #a0522d;">argc</span>, <span style="color: #228b22;">char</span>** <span style="color: #a0522d;">argv</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">trexio_filename</span> = <span style="color: #8b2252;">"..//share/qmckl/test_data/h2o_5z.h5"</span>;
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> = QMCKL_SUCCESS;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
First, we create a context for the QMCkl calculation, and load the
|
||||
wave function stored in <code>h2o_5z.h5</code> inside it. It is a Hartree-Fock
|
||||
determinant for the water molecule in the cc-pV5Z basis set.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> = qmckl_context_create();
|
||||
|
||||
rc = qmckl_trexio_read(context, trexio_filename, strlen(trexio_filename));
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error reading TREXIO file:\n%s\n"</span>, qmckl_string_of_error(rc));
|
||||
exit(1);
|
||||
}
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
We impose the electron-nucleus cusp fitting to occur when the
|
||||
electrons are close to the nuclei. The critical distance
|
||||
is 0.5 atomic units for hydrogens and 0.1 for the oxygen.
|
||||
To identify which atom is an oxygen and which are hydrogens, we
|
||||
fetch the nuclear charges from the context.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>;
|
||||
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error getting nucl_num:\n%s\n"</span>, qmckl_string_of_error(rc));
|
||||
exit(1);
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_charge</span>[nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, &(nucl_charge[0]), nucl_num);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error getting nucl_charge:\n%s\n"</span>, qmckl_string_of_error(rc));
|
||||
exit(1);
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">r_cusp</span>[nucl_num];
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
|
||||
<span style="color: #a020f0;">switch</span> ((<span style="color: #228b22;">int</span>) nucl_charge[i]) {
|
||||
|
||||
<span style="color: #a020f0;">case</span> 1:
|
||||
r_cusp[i] = 0.5;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
|
||||
<span style="color: #a020f0;">case</span> 8:
|
||||
r_cusp[i] = 0.1;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
rc = qmckl_set_mo_basis_r_cusp(context, &(r_cusp[0]), nucl_num);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error setting r_cusp:\n%s\n"</span>, qmckl_string_of_error(rc));
|
||||
exit(1);
|
||||
}
|
||||
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<p>
|
||||
We now define the grid points \(\mathbf{r}_k\) as a regular grid around the
|
||||
molecule.
|
||||
We fetch the nuclear coordinates from the context,
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_coord</span>[nucl_num][3];
|
||||
|
||||
rc = qmckl_get_nucleus_coord(context, <span style="color: #8b2252;">'N'</span>, &(nucl_coord[0][0]), nucl_num*3);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error getting nucl_coord:\n%s\n"</span>, qmckl_string_of_error(rc));
|
||||
exit(1);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
printf(<span style="color: #8b2252;">"%d %+f %+f %+f\n"</span>,
|
||||
(<span style="color: #228b22;">int32_t</span>) nucl_charge[i],
|
||||
nucl_coord[i][0],
|
||||
nucl_coord[i][1],
|
||||
nucl_coord[i][2]);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<pre class="example">
|
||||
8 +0.000000 +0.000000 +0.000000
|
||||
1 -1.430429 +0.000000 -1.107157
|
||||
1 +1.430429 +0.000000 -1.107157
|
||||
</pre>
|
||||
|
||||
<p>
|
||||
and compute the coordinates of the grid points:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">nx</span>[3] = { 120, 120, 120 };
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">shift</span>[3] = {5.,5.,5.};
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span> = nx[0] * nx[1] * nx[2];
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rmin</span>[3] = { nucl_coord[0][0], nucl_coord[0][1], nucl_coord[0][2] } ;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rmax</span>[3] = { nucl_coord[0][0], nucl_coord[0][1], nucl_coord[0][2] } ;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">j</span>=0 ; j<3 ; ++j) {
|
||||
rmin[j] = nucl_coord[i][j] < rmin[j] ? nucl_coord[i][j] : rmin[j];
|
||||
rmax[j] = nucl_coord[i][j] > rmax[j] ? nucl_coord[i][j] : rmax[j];
|
||||
}
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">rmin</span>[0] -= shift[0]; <span style="color: #228b22;">rmin</span>[1] -= shift[1]; <span style="color: #228b22;">rmin</span>[2] -= shift[2];
|
||||
<span style="color: #228b22;">rmax</span>[0] += shift[0]; <span style="color: #228b22;">rmax</span>[1] += shift[1]; <span style="color: #228b22;">rmax</span>[2] += shift[2];
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">step</span>[3];
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">linspace</span>[3];
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<3 ; ++i) {
|
||||
|
||||
linspace[i] = (<span style="color: #228b22;">double</span>*) calloc( <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>), nx[i] );
|
||||
|
||||
<span style="color: #a020f0;">if</span> (linspace[i] == <span style="color: #008b8b;">NULL</span>) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Allocation failed (linspace)\n"</span>);
|
||||
exit(1);
|
||||
}
|
||||
|
||||
step[i] = (rmax[i] - rmin[i]) / ((<span style="color: #228b22;">double</span>) (nx[i]-1));
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">j</span>=0 ; j<nx[i] ; ++j) {
|
||||
linspace[i][j] = rmin[i] + j*step[i];
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">dr</span> = step[0] * step[1] * step[2];
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
Now the grid is ready, we can create the list of grid points
|
||||
\(\mathbf{r}_k\) on which the MOs \(\phi_i\) will be evaluated, and
|
||||
transfer them to the QMCkl context:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #a0522d;">point</span> = (<span style="color: #228b22;">double</span>*) calloc(<span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>), 3*point_num);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (point == <span style="color: #008b8b;">NULL</span>) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Allocation failed (point)\n"</span>);
|
||||
exit(1);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">m</span> = 0;
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nx[0] ; ++i) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">j</span>=0 ; j<nx[1] ; ++j) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">k</span>=0 ; k<nx[2] ; ++k) {
|
||||
|
||||
point[m] = linspace[0][i];
|
||||
m++;
|
||||
|
||||
point[m] = linspace[1][j];
|
||||
m++;
|
||||
|
||||
point[m] = linspace[2][k];
|
||||
m++;
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
rc = qmckl_set_point(context, <span style="color: #8b2252;">'N'</span>, point_num, point, (point_num*3));
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error setting points:\n%s\n"</span>, qmckl_string_of_error(rc));
|
||||
exit(1);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
Then, we evaluate all the MOs at the grid points (and time the execution),
|
||||
and thus obtain the matrix \(M_{ki} = \langle \mathbf{r}_k | \phi_i
|
||||
\rangle = \phi_i(\mathbf{r}_k)\).
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
||||
rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
|
||||
|
||||
<span style="color: #228b22;">long</span> <span style="color: #a0522d;">before</span>, <span style="color: #a0522d;">after</span>;
|
||||
<span style="color: #a020f0;">struct</span> <span style="color: #228b22;">timeval</span> <span style="color: #a0522d;">timecheck</span>;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_value</span> = (<span style="color: #228b22;">double</span>*) calloc(<span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>), point_num*mo_num);
|
||||
<span style="color: #a020f0;">if</span> (mo_value == <span style="color: #008b8b;">NULL</span>) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Allocation failed (mo_value)\n"</span>);
|
||||
exit(1);
|
||||
}
|
||||
|
||||
gettimeofday(&timecheck, <span style="color: #008b8b;">NULL</span>);
|
||||
before = (<span style="color: #228b22;">long</span>)timecheck.tv_sec * 1000 + (<span style="color: #228b22;">long</span>)timecheck.tv_usec / 1000;
|
||||
|
||||
rc = qmckl_get_mo_basis_mo_value(context, mo_value, point_num*mo_num);
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error getting mo_value)\n"</span>);
|
||||
exit(1);
|
||||
}
|
||||
|
||||
gettimeofday(&timecheck, <span style="color: #008b8b;">NULL</span>);
|
||||
after = (<span style="color: #228b22;">long</span>)timecheck.tv_sec * 1000 + (<span style="color: #228b22;">long</span>)timecheck.tv_usec / 1000;
|
||||
|
||||
printf(<span style="color: #8b2252;">"Number of MOs: %ld\n"</span>, mo_num);
|
||||
printf(<span style="color: #8b2252;">"Number of grid points: %ld\n"</span>, point_num);
|
||||
printf(<span style="color: #8b2252;">"Execution time : %f seconds\n"</span>, (after - before)*1.e-3);
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<pre class="example">
|
||||
Number of MOs: 201
|
||||
Number of grid points: 1728000
|
||||
Execution time : 5.608000 seconds
|
||||
</pre>
|
||||
|
||||
<p>
|
||||
and finally we compute the overlap between all the MOs as
|
||||
\(M.M^\dagger\).
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">overlap</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">mo_num</span>*<span style="color: #0000ff;">mo_num</span>*<span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
|
||||
rc = qmckl_dgemm(context, <span style="color: #8b2252;">'N'</span>, <span style="color: #8b2252;">'T'</span>, mo_num, mo_num, point_num, dr,
|
||||
mo_value, mo_num, mo_value, mo_num, 0.0,
|
||||
overlap, mo_num);
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
printf(<span style="color: #8b2252;">"%4ld"</span>, i);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">j</span>=0 ; j<mo_num ; ++j) {
|
||||
printf(<span style="color: #8b2252;">" %f"</span>, overlap[i*mo_num+j]);
|
||||
}
|
||||
printf(<span style="color: #8b2252;">"\n"</span>);
|
||||
}
|
||||
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<pre class="example">
|
||||
0 0.988765 0.002336 0.000000 -0.000734 0.000000 0.000530 0.000000 0.000446 0.000000 -0.000000 -0.000511 -0.000000 -0.000267 0.000000 0.000000 0.001007 0.000000 0.000168 -0.000000 -0.000000 -0.000670 -0.000000 0.000000 -0.000251 -0.000261 -0.000000 -0.000000 -0.000000 -0.000397 -0.000000 -0.000810 0.000000 0.000231 -0.000000 -0.000000 0.000000 -0.000000
|
||||
...
|
||||
200 0.039017 -0.013066 -0.000000 -0.001935 -0.000000 -0.003829 -0.000000 0.000996 -0.000000 0.000000 -0.003733 0.000000 0.000065 -0.000000 -0.000000 -0.002220 -0.000000 -0.001961 0.000000 0.000000 -0.004182 0.000000 -0.000000 -0.000165 -0.002445 0.000000 -0.000000 0.000000 0.001985 0.000000 0.001685 -0.000000 -0.002899 0.000000 0.000000 0.000000 -0.000000 0.002591 0.000000 -0.000000 0.000000 0.002385 0.000000 -0.011086 0.000000 -0.003885 0.000000 -0.000000 0.003602 -0.000000 0.000000 -0.003241 0.000000 0.000000 0.002613 -0.007344 -0.000000 -0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 -0.008719 0.000000 -0.001358 -0.003233 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003778 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.001190 0.000000 0.000000 -0.000000 0.005578 -0.000000 -0.001502 0.003899 -0.000000 -0.000000 0.000000 -0.003291 -0.001775 -0.000000 -0.002374 0.000000 -0.000000 -0.000000 -0.000000 -0.001290 -0.000000 0.002178 0.000000 0.000000 0.000000 -0.001252 0.000000 -0.000000 -0.000926 0.000000 -0.000000 -0.013130 -0.000000 0.012124 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.025194 0.000343 -0.000000 0.000000 -0.000000 -0.004421 0.000000 0.000000 -0.000599 -0.000000 0.005289 0.000000 -0.000000 0.012826 -0.000000 0.000000 0.006190 0.000000 0.000000 -0.000000 0.000000 -0.000321 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001499 -0.006629 0.000000 0.000000 0.000000 -0.000000 0.008737 -0.000000 0.006880 0.000000 -0.001851 -0.000000 -0.000000 0.000000 -0.007464 0.000000 0.010298 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000540 0.000000 -0.006616 -0.000000 0.000000 -0.002927 -0.000000 0.000000 0.010352 0.000000 -0.003103 -0.000000 -0.007640 -0.000000 -0.000000 0.005302 0.000000 0.000000 -0.000000 -0.000000 -0.010181 0.000000 -0.001108 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000998 -0.009754 0.013562 0.000000 -0.000000 0.887510
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a36572" class="outline-2">
|
||||
<h2 id="org2a36572"><span class="section-number-2">3</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org64b35b7" class="outline-3">
|
||||
<h3 id="org64b35b7"><span class="section-number-3">3.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
errors is to write an error-checking function that displays the
|
||||
error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org5849ae6"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org9fe7f13"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,9 +898,9 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc52598a" class="outline-3">
|
||||
<h3 id="orgc52598a"><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">
|
||||
<div id="outline-container-org3d75e2f" class="outline-3">
|
||||
<h3 id="org3d75e2f"><span class="section-number-3">3.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
orbital on a regular 3-dimensional grid. The 100<sup>3</sup> grid points are
|
||||
@ -794,7 +1118,7 @@ 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: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdef09b1">1. Context</a>
|
||||
<li><a href="#org5eaf66c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd765ec4">1.1. Data structure</a></li>
|
||||
<li><a href="#org5cd37c7">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbe64ba5">1.1. Data structure</a></li>
|
||||
<li><a href="#org7da099a">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga26d8f6">2. Computation</a>
|
||||
<li><a href="#orgb685b91">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0fb3e83">2.1. Kinetic energy</a>
|
||||
<li><a href="#org4183c0d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2e09bda">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb5355a7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4f7dee9">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org92f2269">2.1.4. Test</a></li>
|
||||
<li><a href="#org3390388">2.1.1. Get</a></li>
|
||||
<li><a href="#orge90252b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org53635e9">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org3d857d2">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5278bae">2.2. Potential energy</a>
|
||||
<li><a href="#orgc0e329e">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org48f88f2">2.2.1. Get</a></li>
|
||||
<li><a href="#org602b030">2.2.2. Provide</a></li>
|
||||
<li><a href="#org35d4fa1">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgbcea969">2.2.4. Test</a></li>
|
||||
<li><a href="#org20f01e9">2.2.1. Get</a></li>
|
||||
<li><a href="#orgded9cf2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3adadff">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4ac7e7d">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc21c83">2.3. Local energy</a>
|
||||
<li><a href="#orgb5251e4">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org21fd976">2.3.1. Get</a></li>
|
||||
<li><a href="#org7a360d4">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8126944">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb6ddf22">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd5c21fa">2.3.1. Get</a></li>
|
||||
<li><a href="#orgeb28f18">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2a7322a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org06f1cd6">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8826b17">2.4. Drift vector</a>
|
||||
<li><a href="#org1ac8548">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org3cb3063">2.4.1. Get</a></li>
|
||||
<li><a href="#org26d3744">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd73c973">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org672511c">2.4.4. Test</a></li>
|
||||
<li><a href="#orgd84f051">2.4.1. Get</a></li>
|
||||
<li><a href="#org697fa5e">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga87b1a4">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org241deb3">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdef09b1" class="outline-2">
|
||||
<h2 id="orgdef09b1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5eaf66c" class="outline-2">
|
||||
<h2 id="org5eaf66c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd765ec4" class="outline-3">
|
||||
<h3 id="orgd765ec4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbe64ba5" class="outline-3">
|
||||
<h3 id="orgbe64ba5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cd37c7" class="outline-3">
|
||||
<h3 id="org5cd37c7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7da099a" class="outline-3">
|
||||
<h3 id="org7da099a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga26d8f6" class="outline-2">
|
||||
<h2 id="orga26d8f6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb685b91" class="outline-2">
|
||||
<h2 id="orgb685b91"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0fb3e83" class="outline-3">
|
||||
<h3 id="org0fb3e83"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org4183c0d" class="outline-3">
|
||||
<h3 id="org4183c0d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e09bda" class="outline-4">
|
||||
<h4 id="org2e09bda"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3390388" class="outline-4">
|
||||
<h4 id="org3390388"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5355a7" class="outline-4">
|
||||
<h4 id="orgb5355a7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge90252b" class="outline-4">
|
||||
<h4 id="orge90252b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f7dee9" class="outline-4">
|
||||
<h4 id="org4f7dee9"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org53635e9" class="outline-4">
|
||||
<h4 id="org53635e9"><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="org47129d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe29d79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92f2269" class="outline-4">
|
||||
<h4 id="org92f2269"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org3d857d2" class="outline-4">
|
||||
<h4 id="org3d857d2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5278bae" class="outline-3">
|
||||
<h3 id="org5278bae"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgc0e329e" class="outline-3">
|
||||
<h3 id="orgc0e329e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48f88f2" class="outline-4">
|
||||
<h4 id="org48f88f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org20f01e9" class="outline-4">
|
||||
<h4 id="org20f01e9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org602b030" class="outline-4">
|
||||
<h4 id="org602b030"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgded9cf2" class="outline-4">
|
||||
<h4 id="orgded9cf2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35d4fa1" class="outline-4">
|
||||
<h4 id="org35d4fa1"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org3adadff" class="outline-4">
|
||||
<h4 id="org3adadff"><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="org78c6379" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdaef244" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcea969" class="outline-4">
|
||||
<h4 id="orgbcea969"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org4ac7e7d" class="outline-4">
|
||||
<h4 id="org4ac7e7d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbc21c83" class="outline-3">
|
||||
<h3 id="orgbc21c83"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb5251e4" class="outline-3">
|
||||
<h3 id="orgb5251e4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org21fd976" class="outline-4">
|
||||
<h4 id="org21fd976"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd5c21fa" class="outline-4">
|
||||
<h4 id="orgd5c21fa"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a360d4" class="outline-4">
|
||||
<h4 id="org7a360d4"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgeb28f18" class="outline-4">
|
||||
<h4 id="orgeb28f18"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8126944" class="outline-4">
|
||||
<h4 id="org8126944"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org2a7322a" class="outline-4">
|
||||
<h4 id="org2a7322a"><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="org7183a7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9ad900" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6ddf22" class="outline-4">
|
||||
<h4 id="orgb6ddf22"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org06f1cd6" class="outline-4">
|
||||
<h4 id="org06f1cd6"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8826b17" class="outline-3">
|
||||
<h3 id="org8826b17"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org1ac8548" class="outline-3">
|
||||
<h3 id="org1ac8548"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cb3063" class="outline-4">
|
||||
<h4 id="org3cb3063"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd84f051" class="outline-4">
|
||||
<h4 id="orgd84f051"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26d3744" class="outline-4">
|
||||
<h4 id="org26d3744"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org697fa5e" class="outline-4">
|
||||
<h4 id="org697fa5e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd73c973" class="outline-4">
|
||||
<h4 id="orgd73c973"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orga87b1a4" class="outline-4">
|
||||
<h4 id="orga87b1a4"><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="orga6a7931" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2da9adf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org672511c" class="outline-4">
|
||||
<h4 id="org672511c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org241deb3" class="outline-4">
|
||||
<h4 id="org241deb3"><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: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:15 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9f3d160">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org039e886">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org740ae5d">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org864ad18">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orge97d5eb">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org30ce55f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org492e419">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1b5c0cf">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f3d160" class="outline-2">
|
||||
<h2 id="org9f3d160"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge97d5eb" class="outline-2">
|
||||
<h2 id="orge97d5eb"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org039e886" class="outline-2">
|
||||
<h2 id="org039e886"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org30ce55f" class="outline-2">
|
||||
<h2 id="org30ce55f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org740ae5d" class="outline-2">
|
||||
<h2 id="org740ae5d"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org492e419" class="outline-2">
|
||||
<h2 id="org492e419"><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
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org864ad18" class="outline-2">
|
||||
<h2 id="org864ad18"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org1b5c0cf" class="outline-2">
|
||||
<h2 id="org1b5c0cf"><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
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:15</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org03c7ffa">1. Context</a>
|
||||
<li><a href="#org134be01">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org947a638">1.1. Data structure</a></li>
|
||||
<li><a href="#orge4539d5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org724bcaa">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org8dcca68">1.4. Access functions</a>
|
||||
<li><a href="#org5797e0f">1.1. Data structure</a></li>
|
||||
<li><a href="#org4666036">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org14c6459">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org93a473e">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1548db0">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org5b7e02a">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b25b11">1.5. Update</a>
|
||||
<li><a href="#org3f300b9">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org56b376b">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org050619f">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6ad91e">2. Computation</a>
|
||||
<li><a href="#orgf1d1456">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf3d5e1">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgcb07cbb">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org318f32e">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgaf4cfe0">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org75579b8">2.2.1. Get</a></li>
|
||||
<li><a href="#orga28b7d0">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8681777">2.2.3. Compute</a></li>
|
||||
<li><a href="#org6ffe61e">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org2ab208a">2.2.1. Get</a></li>
|
||||
<li><a href="#org1164133">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb7e9ce6">2.2.3. Compute</a></li>
|
||||
<li><a href="#org475e27e">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00aeadf">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf66b48d">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf930a3">2.3.1. Get</a></li>
|
||||
<li><a href="#org6103e17">2.3.2. Provide</a></li>
|
||||
<li><a href="#org14e0cc2">2.3.3. Compute</a></li>
|
||||
<li><a href="#org8c65590">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org0342437">2.3.1. Get</a></li>
|
||||
<li><a href="#org90ffeb6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9b6aca4">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgb50a3d4">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1be6d8d">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org663d2bb">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0b85a03">2.4.1. Compute</a></li>
|
||||
<li><a href="#org65b1f35">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org7399d0f">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6e8d790">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7749fb">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org72eefc4">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org7bc53d5">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgf5b0c5f">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org2f996b6">2.5.1. Compute</a></li>
|
||||
<li><a href="#org936a665">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dc5546">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgb82d5f4">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org696609d">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgb18bd8e">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5525cf">2.7. Test</a></li>
|
||||
<li><a href="#org65b2d93">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03c7ffa" class="outline-2">
|
||||
<h2 id="org03c7ffa"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org134be01" class="outline-2">
|
||||
<h2 id="org134be01"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org947a638" class="outline-3">
|
||||
<h3 id="org947a638"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5797e0f" class="outline-3">
|
||||
<h3 id="org5797e0f"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4539d5" class="outline-3">
|
||||
<h3 id="orge4539d5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4666036" class="outline-3">
|
||||
<h3 id="org4666036"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org724bcaa" class="outline-3">
|
||||
<h3 id="org724bcaa"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org14c6459" class="outline-3">
|
||||
<h3 id="org14c6459"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dcca68" class="outline-3">
|
||||
<h3 id="org8dcca68"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org93a473e" class="outline-3">
|
||||
<h3 id="org93a473e"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1548db0" class="outline-4">
|
||||
<h4 id="org1548db0"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org5b7e02a" class="outline-4">
|
||||
<h4 id="org5b7e02a"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b25b11" class="outline-3">
|
||||
<h3 id="org2b25b11"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org3f300b9" class="outline-3">
|
||||
<h3 id="org3f300b9"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56b376b" class="outline-4">
|
||||
<h4 id="org56b376b"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org050619f" class="outline-4">
|
||||
<h4 id="org050619f"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6ad91e" class="outline-2">
|
||||
<h2 id="orge6ad91e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf1d1456" class="outline-2">
|
||||
<h2 id="orgf1d1456"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaf3d5e1" class="outline-3">
|
||||
<h3 id="orgaf3d5e1"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org318f32e" class="outline-3">
|
||||
<h3 id="org318f32e"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgcb07cbb" class="outline-3">
|
||||
<h3 id="orgcb07cbb"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgaf4cfe0" class="outline-3">
|
||||
<h3 id="orgaf4cfe0"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org75579b8" class="outline-4">
|
||||
<h4 id="org75579b8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2ab208a" class="outline-4">
|
||||
<h4 id="org2ab208a"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga28b7d0" class="outline-4">
|
||||
<h4 id="orga28b7d0"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1164133" class="outline-4">
|
||||
<h4 id="org1164133"><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_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8681777" class="outline-4">
|
||||
<h4 id="org8681777"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb7e9ce6" class="outline-4">
|
||||
<h4 id="orgb7e9ce6"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org85f4d11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd76c11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ffe61e" class="outline-4">
|
||||
<h4 id="org6ffe61e"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org475e27e" class="outline-4">
|
||||
<h4 id="org475e27e"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00aeadf" class="outline-3">
|
||||
<h3 id="org00aeadf"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf66b48d" class="outline-3">
|
||||
<h3 id="orgf66b48d"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbf930a3" class="outline-4">
|
||||
<h4 id="orgbf930a3"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0342437" class="outline-4">
|
||||
<h4 id="org0342437"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6103e17" class="outline-4">
|
||||
<h4 id="org6103e17"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org90ffeb6" class="outline-4">
|
||||
<h4 id="org90ffeb6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14e0cc2" class="outline-4">
|
||||
<h4 id="org14e0cc2"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org9b6aca4" class="outline-4">
|
||||
<h4 id="org9b6aca4"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org79070b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09ae641" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c65590" class="outline-4">
|
||||
<h4 id="org8c65590"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgb50a3d4" class="outline-4">
|
||||
<h4 id="orgb50a3d4"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1be6d8d" class="outline-3">
|
||||
<h3 id="org1be6d8d"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org663d2bb" class="outline-3">
|
||||
<h3 id="org663d2bb"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org0b85a03" class="outline-4">
|
||||
<h4 id="org0b85a03"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org7399d0f" class="outline-4">
|
||||
<h4 id="org7399d0f"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org8d2cb3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6eab8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65b1f35" class="outline-4">
|
||||
<h4 id="org65b1f35"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6e8d790" class="outline-4">
|
||||
<h4 id="org6e8d790"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7749fb" class="outline-3">
|
||||
<h3 id="orgc7749fb"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org72eefc4" class="outline-3">
|
||||
<h3 id="org72eefc4"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org7bc53d5" class="outline-4">
|
||||
<h4 id="org7bc53d5"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org2f996b6" class="outline-4">
|
||||
<h4 id="org2f996b6"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org150e5be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d7d50a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5b0c5f" class="outline-4">
|
||||
<h4 id="orgf5b0c5f"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org936a665" class="outline-4">
|
||||
<h4 id="org936a665"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dc5546" class="outline-3">
|
||||
<h3 id="org1dc5546"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgb82d5f4" class="outline-3">
|
||||
<h3 id="orgb82d5f4"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org696609d" class="outline-4">
|
||||
<h4 id="org696609d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgb18bd8e" class="outline-4">
|
||||
<h4 id="orgb18bd8e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5525cf" class="outline-3">
|
||||
<h3 id="orgc5525cf"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org65b2d93" class="outline-3">
|
||||
<h3 id="org65b2d93"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7a23115">1. Context</a>
|
||||
<li><a href="#org5c7c34b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org21ad0c3">1.1. Data structure</a></li>
|
||||
<li><a href="#org23607c3">1.2. Access functions</a></li>
|
||||
<li><a href="#org42f968a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc57ecdb">1.4. Test</a></li>
|
||||
<li><a href="#org2dd25e5">1.1. Data structure</a></li>
|
||||
<li><a href="#org774a025">1.2. Access functions</a></li>
|
||||
<li><a href="#org3695be4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org12cf00f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org800c8c3">2. Computation</a>
|
||||
<li><a href="#org66f38b9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6c6f1b">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org24ed0b9">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org70ceb76">2.1.1. Get</a></li>
|
||||
<li><a href="#org6a28a9b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf055534">2.1.3. Test</a></li>
|
||||
<li><a href="#org31222ef">2.1.1. Get</a></li>
|
||||
<li><a href="#org4351293">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4aae27f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19c7603">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgba66d0f">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org564a99b">2.2.1. Get</a></li>
|
||||
<li><a href="#org0e2bd44">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc2d5397">2.2.3. Test</a></li>
|
||||
<li><a href="#orge5082d0">2.2.1. Get</a></li>
|
||||
<li><a href="#org70211c7">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgac5ef79">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a23115" class="outline-2">
|
||||
<h2 id="org7a23115"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5c7c34b" class="outline-2">
|
||||
<h2 id="org5c7c34b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21ad0c3" class="outline-3">
|
||||
<h3 id="org21ad0c3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2dd25e5" class="outline-3">
|
||||
<h3 id="org2dd25e5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23607c3" class="outline-3">
|
||||
<h3 id="org23607c3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org774a025" class="outline-3">
|
||||
<h3 id="org774a025"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42f968a" class="outline-3">
|
||||
<h3 id="org42f968a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3695be4" class="outline-3">
|
||||
<h3 id="org3695be4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc57ecdb" class="outline-3">
|
||||
<h3 id="orgc57ecdb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org12cf00f" class="outline-3">
|
||||
<h3 id="org12cf00f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org800c8c3" class="outline-2">
|
||||
<h2 id="org800c8c3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org66f38b9" class="outline-2">
|
||||
<h2 id="org66f38b9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6c6f1b" class="outline-3">
|
||||
<h3 id="orgf6c6f1b"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org24ed0b9" class="outline-3">
|
||||
<h3 id="org24ed0b9"><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-org70ceb76" class="outline-4">
|
||||
<h4 id="org70ceb76"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org31222ef" class="outline-4">
|
||||
<h4 id="org31222ef"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a28a9b" class="outline-4">
|
||||
<h4 id="org6a28a9b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4351293" class="outline-4">
|
||||
<h4 id="org4351293"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org423f173" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf005627" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf055534" class="outline-4">
|
||||
<h4 id="orgf055534"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4aae27f" class="outline-4">
|
||||
<h4 id="org4aae27f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19c7603" class="outline-3">
|
||||
<h3 id="org19c7603"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgba66d0f" class="outline-3">
|
||||
<h3 id="orgba66d0f"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org564a99b" class="outline-4">
|
||||
<h4 id="org564a99b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge5082d0" class="outline-4">
|
||||
<h4 id="orge5082d0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2bd44" class="outline-4">
|
||||
<h4 id="org0e2bd44"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org70211c7" class="outline-4">
|
||||
<h4 id="org70211c7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5238611" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d08c59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2d5397" class="outline-4">
|
||||
<h4 id="orgc2d5397"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgac5ef79" class="outline-4">
|
||||
<h4 id="orgac5ef79"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc2e62fc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2118ccd">2. Precision</a></li>
|
||||
<li><a href="#orgd9117cb">3. Range</a></li>
|
||||
<li><a href="#orgb163fd3">4. Helper functions</a></li>
|
||||
<li><a href="#org5ea8b0f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org05fa0b2">2. Precision</a></li>
|
||||
<li><a href="#org345f874">3. Range</a></li>
|
||||
<li><a href="#org0e86054">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2e62fc" class="outline-2">
|
||||
<h2 id="orgc2e62fc"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org5ea8b0f" class="outline-2">
|
||||
<h2 id="org5ea8b0f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org19de33e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88dfb5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2118ccd" class="outline-2">
|
||||
<h2 id="org2118ccd"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org05fa0b2" class="outline-2">
|
||||
<h2 id="org05fa0b2"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9117cb" class="outline-2">
|
||||
<h2 id="orgd9117cb"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org345f874" class="outline-2">
|
||||
<h2 id="org345f874"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb163fd3" class="outline-2">
|
||||
<h2 id="orgb163fd3"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org0e86054" class="outline-2">
|
||||
<h2 id="org0e86054"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdedf020">1. Context</a>
|
||||
<li><a href="#orgc510b5c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7bbe51">1.1. Data structure</a></li>
|
||||
<li><a href="#org5d185d3">1.2. Access functions</a>
|
||||
<li><a href="#orgf5d5912">1.1. Data structure</a></li>
|
||||
<li><a href="#org48a79fa">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org801b5e7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org907a33d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgc8f53ee">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5dd7565">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd41c524">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org21c07c2">1.4. Test</a></li>
|
||||
<li><a href="#org59dbc17">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb5cac33">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdedf020" class="outline-2">
|
||||
<h2 id="orgdedf020"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc510b5c" class="outline-2">
|
||||
<h2 id="orgc510b5c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7bbe51" class="outline-3">
|
||||
<h3 id="orgd7bbe51"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf5d5912" class="outline-3">
|
||||
<h3 id="orgf5d5912"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d185d3" class="outline-3">
|
||||
<h3 id="org5d185d3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org48a79fa" class="outline-3">
|
||||
<h3 id="org48a79fa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org801b5e7" class="outline-4">
|
||||
<h4 id="org801b5e7"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgc8f53ee" class="outline-4">
|
||||
<h4 id="orgc8f53ee"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org907a33d" class="outline-4">
|
||||
<h4 id="org907a33d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org5dd7565" class="outline-4">
|
||||
<h4 id="org5dd7565"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd41c524" class="outline-3">
|
||||
<h3 id="orgd41c524"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org59dbc17" class="outline-3">
|
||||
<h3 id="org59dbc17"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org21c07c2" class="outline-3">
|
||||
<h3 id="org21c07c2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb5cac33" class="outline-3">
|
||||
<h3 id="orgb5cac33"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7626682">1. Headers</a></li>
|
||||
<li><a href="#org851fd37">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org073ce11">1. Headers</a></li>
|
||||
<li><a href="#orgaf96a22">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgb07cffc">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgd61e21e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc49d659">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orge41072d">2.1.2. API</a></li>
|
||||
<li><a href="#org6258277">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc6019b5">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org7b20f82">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org5ab31d2">2.1.2. API</a></li>
|
||||
<li><a href="#org12a51e0">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org66fe26e">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8e804e">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge8b953a">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf959ea6">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7e81053">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgdd53e2a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb89e2fa">2.1.8. Performance</a></li>
|
||||
<li><a href="#org43a9637">2.1.9. Tests</a></li>
|
||||
<li><a href="#org6f6b463">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5c98f13">2.1.6. C sources</a></li>
|
||||
<li><a href="#org43ae82b">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcdfd7f6">2.1.8. Performance</a></li>
|
||||
<li><a href="#org0b06cb2">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24780ea">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgde170ef">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcebc2e">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org6ccfd36">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8ce811f">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org49b1a70">3.1.2. API</a></li>
|
||||
<li><a href="#org755f59c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgaf4c573">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgad2b83a">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc36220d">3.1.2. API</a></li>
|
||||
<li><a href="#orgd847fed">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org582ec6f">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1683632">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org39ce620">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04d66d9">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga3da54b">3.1.6. C sources</a></li>
|
||||
<li><a href="#org88f49ca">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org72cc098">3.1.8. Performance</a></li>
|
||||
<li><a href="#org33cbaeb">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org197bb48">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgd17376c">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5dbcd58">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2385f83">4. Woodbury 2x2</a>
|
||||
<li><a href="#org2832ad2">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org66a1846">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org4300b1e">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbf7ba88">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd9c8f76">4.1.2. API</a></li>
|
||||
<li><a href="#orgeb319ce">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org2563a6e">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org88db8f2">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org5f857a5">4.1.2. API</a></li>
|
||||
<li><a href="#orgd8f7c65">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org2b6bb2d">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orga56a64f">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org98336d1">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3722114">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaf6de32">4.1.6. C sources</a></li>
|
||||
<li><a href="#orge8b502a">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd14d807">4.1.8. Performance</a></li>
|
||||
<li><a href="#org278f18d">4.1.9. Tests</a></li>
|
||||
<li><a href="#org1f6841d">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1833edb">4.1.6. C sources</a></li>
|
||||
<li><a href="#org8bf3d01">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd3fa02c">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgdf8ef8a">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc099015">5. Woodbury 3x3</a>
|
||||
<li><a href="#orga3f9c53">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org22ee9bb">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orga774e94">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org74f0a58">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org3f96cc8">5.1.2. API</a></li>
|
||||
<li><a href="#orgdbc8bec">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org76527b9">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org43e372c">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org391f7fe">5.1.2. API</a></li>
|
||||
<li><a href="#orgea2f2e1">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org9cd8757">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc12fb8">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgaba52cc">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b2a1ff">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge03b587">5.1.6. C sources</a></li>
|
||||
<li><a href="#org565e68d">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org26f3f3b">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgd05f48b">5.1.9. Tests</a></li>
|
||||
<li><a href="#org75cc5f8">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb3b84a7">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgfecf945">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7512a80">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgdabe6b9">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0070969">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgadb0e44">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdb3e70">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org99cacac">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orged9540a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orga9edb2d">6.1.2. API</a></li>
|
||||
<li><a href="#orgbe77af6">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf3926ab">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org781d6e4">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd59ff01">6.1.2. API</a></li>
|
||||
<li><a href="#org4b2d11a">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orga36449b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org56308f4">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org35f7c68">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b97efc">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge2f7a54">6.1.6. C source</a></li>
|
||||
<li><a href="#org804b5c3">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8de950c">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org18cc2f4">6.1.9. Test</a></li>
|
||||
<li><a href="#org73d30ec">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdf52b76">6.1.6. C source</a></li>
|
||||
<li><a href="#org4faf33f">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org11453b1">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgbfd0bad">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ffce6c">7. End of files</a></li>
|
||||
<li><a href="#orgaa8aefc">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7626682" class="outline-2">
|
||||
<h2 id="org7626682"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org073ce11" class="outline-2">
|
||||
<h2 id="org073ce11"><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>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org851fd37" class="outline-2">
|
||||
<h2 id="org851fd37"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgaf96a22" class="outline-2">
|
||||
<h2 id="orgaf96a22"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb07cffc" class="outline-3">
|
||||
<h3 id="orgb07cffc"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgd61e21e" class="outline-3">
|
||||
<h3 id="orgd61e21e"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc49d659" class="outline-4">
|
||||
<h4 id="orgc49d659"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org7b20f82" class="outline-4">
|
||||
<h4 id="org7b20f82"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge41072d" class="outline-4">
|
||||
<h4 id="orge41072d"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org5ab31d2" class="outline-4">
|
||||
<h4 id="org5ab31d2"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org3391714" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org149c3b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6258277" class="outline-4">
|
||||
<h4 id="org6258277"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org12a51e0" class="outline-4">
|
||||
<h4 id="org12a51e0"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6019b5" class="outline-4">
|
||||
<h4 id="orgc6019b5"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org66fe26e" class="outline-4">
|
||||
<h4 id="org66fe26e"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8e804e" class="outline-5">
|
||||
<h5 id="orgb8e804e"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge8b953a" class="outline-5">
|
||||
<h5 id="orge8b953a"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf959ea6" class="outline-4">
|
||||
<h4 id="orgf959ea6"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6f6b463" class="outline-4">
|
||||
<h4 id="org6f6b463"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e81053" class="outline-4">
|
||||
<h4 id="org7e81053"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5c98f13" class="outline-4">
|
||||
<h4 id="org5c98f13"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -921,7 +921,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgd49f09c"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org623c523"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -997,7 +997,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org74d731e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org738ee28"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1081,7 +1081,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga8a0b7b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org2bc8068"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2721,14 +2721,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd53e2a" class="outline-4">
|
||||
<h4 id="orgdd53e2a"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org43ae82b" class="outline-4">
|
||||
<h4 id="org43ae82b"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb89e2fa" class="outline-4">
|
||||
<h4 id="orgb89e2fa"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgcdfd7f6" class="outline-4">
|
||||
<h4 id="orgcdfd7f6"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2737,8 +2737,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org43a9637" class="outline-4">
|
||||
<h4 id="org43a9637"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org0b06cb2" class="outline-4">
|
||||
<h4 id="org0b06cb2"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2806,17 +2806,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org24780ea" class="outline-2">
|
||||
<h2 id="org24780ea"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgde170ef" class="outline-2">
|
||||
<h2 id="orgde170ef"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbcebc2e" class="outline-3">
|
||||
<h3 id="orgbcebc2e"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org6ccfd36" class="outline-3">
|
||||
<h3 id="org6ccfd36"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ce811f" class="outline-4">
|
||||
<h4 id="org8ce811f"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgad2b83a" class="outline-4">
|
||||
<h4 id="orgad2b83a"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2844,10 +2844,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49b1a70" class="outline-4">
|
||||
<h4 id="org49b1a70"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc36220d" class="outline-4">
|
||||
<h4 id="orgc36220d"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org9c1889d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb151b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2956,8 +2956,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org755f59c" class="outline-4">
|
||||
<h4 id="org755f59c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd847fed" class="outline-4">
|
||||
<h4 id="orgd847fed"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2974,8 +2974,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf4c573" class="outline-4">
|
||||
<h4 id="orgaf4c573"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org582ec6f" class="outline-4">
|
||||
<h4 id="org582ec6f"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3091,8 +3091,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1683632" class="outline-5">
|
||||
<h5 id="org1683632"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org39ce620" class="outline-5">
|
||||
<h5 id="org39ce620"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3105,8 +3105,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04d66d9" class="outline-4">
|
||||
<h4 id="org04d66d9"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org33cbaeb" class="outline-4">
|
||||
<h4 id="org33cbaeb"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3161,8 +3161,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3da54b" class="outline-4">
|
||||
<h4 id="orga3da54b"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org197bb48" class="outline-4">
|
||||
<h4 id="org197bb48"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3251,7 +3251,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orga338c1d"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org4bb05fb"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3335,7 +3335,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org449864b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org54a30b5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3427,7 +3427,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org6500ea9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgda15a5d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5416,14 +5416,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88f49ca" class="outline-4">
|
||||
<h4 id="org88f49ca"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd17376c" class="outline-4">
|
||||
<h4 id="orgd17376c"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72cc098" class="outline-4">
|
||||
<h4 id="org72cc098"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org5dbcd58" class="outline-4">
|
||||
<h4 id="org5dbcd58"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5435,17 +5435,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2385f83" class="outline-2">
|
||||
<h2 id="org2385f83"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2832ad2" class="outline-2">
|
||||
<h2 id="org2832ad2"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org66a1846" class="outline-3">
|
||||
<h3 id="org66a1846"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org4300b1e" class="outline-3">
|
||||
<h3 id="org4300b1e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf7ba88" class="outline-4">
|
||||
<h4 id="orgbf7ba88"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org88db8f2" class="outline-4">
|
||||
<h4 id="org88db8f2"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5469,10 +5469,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9c8f76" class="outline-4">
|
||||
<h4 id="orgd9c8f76"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org5f857a5" class="outline-4">
|
||||
<h4 id="org5f857a5"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org8325ee7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2e4787" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5553,8 +5553,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb319ce" class="outline-4">
|
||||
<h4 id="orgeb319ce"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd8f7c65" class="outline-4">
|
||||
<h4 id="orgd8f7c65"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5568,8 +5568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2563a6e" class="outline-4">
|
||||
<h4 id="org2563a6e"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2b6bb2d" class="outline-4">
|
||||
<h4 id="org2b6bb2d"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5705,8 +5705,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga56a64f" class="outline-5">
|
||||
<h5 id="orga56a64f"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org98336d1" class="outline-5">
|
||||
<h5 id="org98336d1"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5719,8 +5719,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3722114" class="outline-4">
|
||||
<h4 id="org3722114"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1f6841d" class="outline-4">
|
||||
<h4 id="org1f6841d"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5763,8 +5763,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf6de32" class="outline-4">
|
||||
<h4 id="orgaf6de32"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org1833edb" class="outline-4">
|
||||
<h4 id="org1833edb"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5854,7 +5854,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org4dced63"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org1a198e2"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7804,14 +7804,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8b502a" class="outline-4">
|
||||
<h4 id="orge8b502a"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org8bf3d01" class="outline-4">
|
||||
<h4 id="org8bf3d01"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd14d807" class="outline-4">
|
||||
<h4 id="orgd14d807"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgd3fa02c" class="outline-4">
|
||||
<h4 id="orgd3fa02c"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7820,8 +7820,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org278f18d" class="outline-4">
|
||||
<h4 id="org278f18d"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgdf8ef8a" class="outline-4">
|
||||
<h4 id="orgdf8ef8a"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7858,17 +7858,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc099015" class="outline-2">
|
||||
<h2 id="orgc099015"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orga3f9c53" class="outline-2">
|
||||
<h2 id="orga3f9c53"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org22ee9bb" class="outline-3">
|
||||
<h3 id="org22ee9bb"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orga774e94" class="outline-3">
|
||||
<h3 id="orga774e94"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74f0a58" class="outline-4">
|
||||
<h4 id="org74f0a58"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org43e372c" class="outline-4">
|
||||
<h4 id="org43e372c"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7892,10 +7892,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f96cc8" class="outline-4">
|
||||
<h4 id="org3f96cc8"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org391f7fe" class="outline-4">
|
||||
<h4 id="org391f7fe"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org1644cad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28099ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7976,8 +7976,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbc8bec" class="outline-4">
|
||||
<h4 id="orgdbc8bec"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgea2f2e1" class="outline-4">
|
||||
<h4 id="orgea2f2e1"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7991,8 +7991,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76527b9" class="outline-4">
|
||||
<h4 id="org76527b9"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9cd8757" class="outline-4">
|
||||
<h4 id="org9cd8757"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8137,8 +8137,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc12fb8" class="outline-5">
|
||||
<h5 id="orgcc12fb8"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgaba52cc" class="outline-5">
|
||||
<h5 id="orgaba52cc"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8151,8 +8151,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b2a1ff" class="outline-4">
|
||||
<h4 id="org1b2a1ff"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org75cc5f8" class="outline-4">
|
||||
<h4 id="org75cc5f8"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8195,8 +8195,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge03b587" class="outline-4">
|
||||
<h4 id="orge03b587"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb3b84a7" class="outline-4">
|
||||
<h4 id="orgb3b84a7"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8306,7 +8306,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orga9a322c"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org7ee4bf3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10676,14 +10676,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org565e68d" class="outline-4">
|
||||
<h4 id="org565e68d"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfecf945" class="outline-4">
|
||||
<h4 id="orgfecf945"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26f3f3b" class="outline-4">
|
||||
<h4 id="org26f3f3b"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7512a80" class="outline-4">
|
||||
<h4 id="org7512a80"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10692,8 +10692,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd05f48b" class="outline-4">
|
||||
<h4 id="orgd05f48b"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgdabe6b9" class="outline-4">
|
||||
<h4 id="orgdabe6b9"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10730,17 +10730,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0070969" class="outline-2">
|
||||
<h2 id="org0070969"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgadb0e44" class="outline-2">
|
||||
<h2 id="orgadb0e44"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgbdb3e70" class="outline-3">
|
||||
<h3 id="orgbdb3e70"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org99cacac" class="outline-3">
|
||||
<h3 id="org99cacac"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9540a" class="outline-4">
|
||||
<h4 id="orged9540a"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org781d6e4" class="outline-4">
|
||||
<h4 id="org781d6e4"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10764,10 +10764,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9edb2d" class="outline-4">
|
||||
<h4 id="orga9edb2d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd59ff01" class="outline-4">
|
||||
<h4 id="orgd59ff01"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org60bfc18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org417886d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10855,8 +10855,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe77af6" class="outline-4">
|
||||
<h4 id="orgbe77af6"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org4b2d11a" class="outline-4">
|
||||
<h4 id="org4b2d11a"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10871,8 +10871,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3926ab" class="outline-4">
|
||||
<h4 id="orgf3926ab"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga36449b" class="outline-4">
|
||||
<h4 id="orga36449b"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10951,8 +10951,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56308f4" class="outline-5">
|
||||
<h5 id="org56308f4"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org35f7c68" class="outline-5">
|
||||
<h5 id="org35f7c68"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10965,8 +10965,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b97efc" class="outline-4">
|
||||
<h4 id="org5b97efc"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org73d30ec" class="outline-4">
|
||||
<h4 id="org73d30ec"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -11012,11 +11012,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2f7a54" class="outline-4">
|
||||
<h4 id="orge2f7a54"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgdf52b76" class="outline-4">
|
||||
<h4 id="orgdf52b76"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org137fce8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc0056b1"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11420,14 +11420,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org804b5c3" class="outline-4">
|
||||
<h4 id="org804b5c3"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4faf33f" class="outline-4">
|
||||
<h4 id="org4faf33f"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8de950c" class="outline-4">
|
||||
<h4 id="org8de950c"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org11453b1" class="outline-4">
|
||||
<h4 id="org11453b1"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11435,8 +11435,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18cc2f4" class="outline-4">
|
||||
<h4 id="org18cc2f4"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgbfd0bad" class="outline-4">
|
||||
<h4 id="orgbfd0bad"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11474,8 +11474,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org9ffce6c" class="outline-2">
|
||||
<h2 id="org9ffce6c"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgaa8aefc" class="outline-2">
|
||||
<h2 id="orgaa8aefc"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<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);
|
||||
@ -11489,7 +11489,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org83e689a">1. CHBrClF</a>
|
||||
<li><a href="#org4744a81">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org98581a4">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7a82e57">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgdc7dfa5">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org14c2689">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org20ee53d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc8973ab">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgcb7c441">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org831c056">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb18149b">2. N2</a>
|
||||
<li><a href="#orge036d41">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org4788686">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org26ac831">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org3d7dd80">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org7e0266a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8750da9">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7449f15">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83e689a" class="outline-2">
|
||||
<h2 id="org83e689a"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org4744a81" class="outline-2">
|
||||
<h2 id="org4744a81"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org98581a4" class="outline-3">
|
||||
<h3 id="org98581a4"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org20ee53d" class="outline-3">
|
||||
<h3 id="org20ee53d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a82e57" class="outline-3">
|
||||
<h3 id="org7a82e57"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc8973ab" class="outline-3">
|
||||
<h3 id="orgc8973ab"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc7dfa5" class="outline-3">
|
||||
<h3 id="orgdc7dfa5"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgcb7c441" class="outline-3">
|
||||
<h3 id="orgcb7c441"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14c2689" class="outline-3">
|
||||
<h3 id="org14c2689"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org831c056" class="outline-3">
|
||||
<h3 id="org831c056"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb18149b" class="outline-2">
|
||||
<h2 id="orgb18149b"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orge036d41" class="outline-2">
|
||||
<h2 id="orge036d41"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4788686" class="outline-3">
|
||||
<h3 id="org4788686"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7e0266a" class="outline-3">
|
||||
<h3 id="org7e0266a"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26ac831" class="outline-3">
|
||||
<h3 id="org26ac831"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org8750da9" class="outline-3">
|
||||
<h3 id="org8750da9"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d7dd80" class="outline-3">
|
||||
<h3 id="org3d7dd80"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7449f15" class="outline-3">
|
||||
<h3 id="org7449f15"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7d0feab">1. Local functions</a>
|
||||
<li><a href="#org2c9e8b8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc848b19">1.1. Open file</a></li>
|
||||
<li><a href="#org4caea59">1.2. Electron</a></li>
|
||||
<li><a href="#org60133d6">1.3. Nucleus</a>
|
||||
<li><a href="#orgc5eaba9">1.1. Open file</a></li>
|
||||
<li><a href="#orgce8cddb">1.2. Electron</a></li>
|
||||
<li><a href="#orgc727c0d">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org0b00529">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org228ff2d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgf96e597">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org3462e04">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd92a343">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb4f2e85">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1cfe49">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org352f2e0">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd4abea">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga6d2850">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7594cd3">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4c842c6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7db734e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org99499b8">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd615e2e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8576ed5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga811fbf">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org05b9cb9">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb4037e4">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org5e296d5">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org982c52b">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9be5d58">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orga7a2990">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org696e988">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org497ba30">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge20fddd">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org6edf6ec">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgedff22c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9a13347">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org3d0a7f7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6ff7b42">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org23961f5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org22b384b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8fd0b01">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge0599f1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga50f657">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cc40b5">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgd683726">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgf89abc8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org878a941">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org5485c49">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf95b75d">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19b9165">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgdd14825">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org351b559">2. Read everything</a></li>
|
||||
<li><a href="#org7cb7fbb">3. Test</a>
|
||||
<li><a href="#orgea262ac">2. Read everything</a></li>
|
||||
<li><a href="#orgad04059">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org728c29a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1ff4be1">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9ad7dd5">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org224efeb">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org3a534ce">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org9880a13">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org2f57f77">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org6c1f093">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d0feab" class="outline-2">
|
||||
<h2 id="org7d0feab"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2c9e8b8" class="outline-2">
|
||||
<h2 id="org2c9e8b8"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc848b19" class="outline-3">
|
||||
<h3 id="orgc848b19"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgc5eaba9" class="outline-3">
|
||||
<h3 id="orgc5eaba9"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4caea59" class="outline-3">
|
||||
<h3 id="org4caea59"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgce8cddb" class="outline-3">
|
||||
<h3 id="orgce8cddb"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60133d6" class="outline-3">
|
||||
<h3 id="org60133d6"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgc727c0d" class="outline-3">
|
||||
<h3 id="orgc727c0d"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b00529" class="outline-4">
|
||||
<h4 id="org0b00529"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org3462e04" class="outline-4">
|
||||
<h4 id="org3462e04"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org228ff2d" class="outline-4">
|
||||
<h4 id="org228ff2d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgd92a343" class="outline-4">
|
||||
<h4 id="orgd92a343"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf96e597" class="outline-4">
|
||||
<h4 id="orgf96e597"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgb4f2e85" class="outline-4">
|
||||
<h4 id="orgb4f2e85"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1cfe49" class="outline-3">
|
||||
<h3 id="orga1cfe49"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org352f2e0" class="outline-3">
|
||||
<h3 id="org352f2e0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd4abea" class="outline-4">
|
||||
<h4 id="orgdd4abea"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orga7a2990" class="outline-4">
|
||||
<h4 id="orga7a2990"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6d2850" class="outline-4">
|
||||
<h4 id="orga6d2850"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org696e988" class="outline-4">
|
||||
<h4 id="org696e988"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7594cd3" class="outline-4">
|
||||
<h4 id="org7594cd3"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org497ba30" class="outline-4">
|
||||
<h4 id="org497ba30"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c842c6" class="outline-4">
|
||||
<h4 id="org4c842c6"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orge20fddd" class="outline-4">
|
||||
<h4 id="orge20fddd"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7db734e" class="outline-4">
|
||||
<h4 id="org7db734e"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org6edf6ec" class="outline-4">
|
||||
<h4 id="org6edf6ec"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99499b8" class="outline-4">
|
||||
<h4 id="org99499b8"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgedff22c" class="outline-4">
|
||||
<h4 id="orgedff22c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd615e2e" class="outline-4">
|
||||
<h4 id="orgd615e2e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org9a13347" class="outline-4">
|
||||
<h4 id="org9a13347"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8576ed5" class="outline-4">
|
||||
<h4 id="org8576ed5"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org3d0a7f7" class="outline-4">
|
||||
<h4 id="org3d0a7f7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga811fbf" class="outline-4">
|
||||
<h4 id="orga811fbf"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6ff7b42" class="outline-4">
|
||||
<h4 id="org6ff7b42"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05b9cb9" class="outline-4">
|
||||
<h4 id="org05b9cb9"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org23961f5" class="outline-4">
|
||||
<h4 id="org23961f5"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4037e4" class="outline-4">
|
||||
<h4 id="orgb4037e4"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org22b384b" class="outline-4">
|
||||
<h4 id="org22b384b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e296d5" class="outline-4">
|
||||
<h4 id="org5e296d5"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org8fd0b01" class="outline-4">
|
||||
<h4 id="org8fd0b01"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org982c52b" class="outline-4">
|
||||
<h4 id="org982c52b"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orge0599f1" class="outline-4">
|
||||
<h4 id="orge0599f1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9be5d58" class="outline-4">
|
||||
<h4 id="org9be5d58"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orga50f657" class="outline-4">
|
||||
<h4 id="orga50f657"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8cc40b5" class="outline-3">
|
||||
<h3 id="org8cc40b5"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd683726" class="outline-3">
|
||||
<h3 id="orgd683726"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf89abc8" class="outline-4">
|
||||
<h4 id="orgf89abc8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org5485c49" class="outline-4">
|
||||
<h4 id="org5485c49"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org878a941" class="outline-4">
|
||||
<h4 id="org878a941"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgf95b75d" class="outline-4">
|
||||
<h4 id="orgf95b75d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19b9165" class="outline-3">
|
||||
<h3 id="org19b9165"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgdd14825" class="outline-3">
|
||||
<h3 id="orgdd14825"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org351b559" class="outline-2">
|
||||
<h2 id="org351b559"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgea262ac" class="outline-2">
|
||||
<h2 id="orgea262ac"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cb7fbb" class="outline-2">
|
||||
<h2 id="org7cb7fbb"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgad04059" class="outline-2">
|
||||
<h2 id="orgad04059"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org728c29a" class="outline-4">
|
||||
<h4 id="org728c29a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org3a534ce" class="outline-4">
|
||||
<h4 id="org3a534ce"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ff4be1" class="outline-4">
|
||||
<h4 id="org1ff4be1"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org9880a13" class="outline-4">
|
||||
<h4 id="org9880a13"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ad7dd5" class="outline-4">
|
||||
<h4 id="org9ad7dd5"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org2f57f77" class="outline-4">
|
||||
<h4 id="org2f57f77"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org224efeb" class="outline-4">
|
||||
<h4 id="org224efeb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org6c1f093" class="outline-4">
|
||||
<h4 id="org6c1f093"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:06</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>
|
||||
<!-- 2023-08-24 Thu 08:16 -->
|
||||
<!-- 2023-08-31 Thu 10:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org35c5748">1. Verificarlo probes</a>
|
||||
<li><a href="#orgadbb0bd">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1f934b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc0189e4">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgff4a8ee">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb069cfb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org8dd9a5e">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9b56433">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0c78872">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9998068">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org44a49b9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org5cc46b1">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="#orgdf9a912">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orge304e4f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35c5748" class="outline-2">
|
||||
<h2 id="org35c5748"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgadbb0bd" class="outline-2">
|
||||
<h2 id="orgadbb0bd"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf1f934b" class="outline-3">
|
||||
<h3 id="orgf1f934b"><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-org9b56433" class="outline-3">
|
||||
<h3 id="org9b56433"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0189e4" class="outline-3">
|
||||
<h3 id="orgc0189e4"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org0c78872" class="outline-3">
|
||||
<h3 id="org0c78872"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff4a8ee" class="outline-3">
|
||||
<h3 id="orgff4a8ee"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org9998068" class="outline-3">
|
||||
<h3 id="org9998068"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb069cfb" class="outline-3">
|
||||
<h3 id="orgb069cfb"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org44a49b9" class="outline-3">
|
||||
<h3 id="org44a49b9"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dd9a5e" class="outline-3">
|
||||
<h3 id="org8dd9a5e"><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-org5cc46b1" class="outline-3">
|
||||
<h3 id="org5cc46b1"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf9a912" class="outline-2">
|
||||
<h2 id="orgdf9a912"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orge304e4f" class="outline-2">
|
||||
<h2 id="orge304e4f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:16</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 10:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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Reference in New Issue
Block a user