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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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<!-- 2023-03-02 Thu 10:12 -->
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<!-- 2023-03-09 Thu 10:02 -->
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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: 2023-03-02 Thu 10:12</p>
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||||
<p class="date">Created: 2023-03-09 Thu 10:02</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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<!-- 2023-03-02 Thu 10:12 -->
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<!-- 2023-03-09 Thu 10:03 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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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="#orgc637d3d">1. Installing QMCkl</a>
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||||
<li><a href="#org4bd30a8">1. Installing QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org08e0d95">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org94aeb34">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgbff5a71">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org7fc3037">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="#org3dee009">2. Using QMCkl</a></li>
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||||
<li><a href="#orga34b053">3. Developing in QMCkl</a>
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||||
<li><a href="#orgfc4ca0e">2. Using QMCkl</a></li>
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||||
<li><a href="#org5a27eda">3. Developing in QMCkl</a>
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||||
<ul>
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||||
<li><a href="#org23ffb35">3.1. Literate programming</a></li>
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||||
<li><a href="#org1a7362f">3.2. Source code editing</a></li>
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||||
<li><a href="#org900e8cd">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org953cdd4">3.4. Coding rules</a></li>
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<li><a href="#org7ce5a6e">3.5. Design of the library</a></li>
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<li><a href="#org8638301">3.6. Naming conventions</a></li>
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<li><a href="#org6b37875">3.7. Application programming interface</a></li>
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<li><a href="#org65992a7">3.8. Global state</a></li>
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<li><a href="#orgca643d0">3.9. Headers</a></li>
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<li><a href="#orgab844b8">3.10. Low-level functions</a></li>
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<li><a href="#org88a6c43">3.11. High-level functions</a></li>
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<li><a href="#orgecab11a">3.12. Numerical precision</a></li>
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<li><a href="#org9324fc9">3.13. Algorithms</a></li>
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||||
<li><a href="#orgd592557">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgbcb57a4">3.2. Source code editing</a></li>
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||||
<li><a href="#org89c916b">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orge83224c">3.4. Coding rules</a></li>
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||||
<li><a href="#org4d026e7">3.5. Design of the library</a></li>
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||||
<li><a href="#orgc00682f">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org1ab56d3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org93b4e8e">3.8. Global state</a></li>
|
||||
<li><a href="#org6d45c9a">3.9. Headers</a></li>
|
||||
<li><a href="#orgd0c0376">3.10. Low-level functions</a></li>
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||||
<li><a href="#org37ddb5c">3.11. High-level functions</a></li>
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||||
<li><a href="#orgb009438">3.12. Numerical precision</a></li>
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<li><a href="#org55ba31d">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-orgc637d3d" class="outline-2">
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||||
<h2 id="orgc637d3d"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org4bd30a8" class="outline-2">
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||||
<h2 id="org4bd30a8"><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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||||
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<div id="outline-container-org08e0d95" class="outline-3">
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<h3 id="org08e0d95"><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-orgbff5a71" class="outline-3">
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<h3 id="orgbff5a71"><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-org94aeb34" class="outline-3">
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<h3 id="org94aeb34"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org7fc3037" class="outline-3">
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||||
<h3 id="org7fc3037"><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-org3dee009" class="outline-2">
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<h2 id="org3dee009"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgfc4ca0e" class="outline-2">
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<h2 id="orgfc4ca0e"><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-orga34b053" class="outline-2">
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<h2 id="orga34b053"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org5a27eda" class="outline-2">
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<h2 id="org5a27eda"><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-org23ffb35" class="outline-3">
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<h3 id="org23ffb35"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgd592557" class="outline-3">
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||||
<h3 id="orgd592557"><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-org1a7362f" class="outline-3">
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<h3 id="org1a7362f"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgbcb57a4" class="outline-3">
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<h3 id="orgbcb57a4"><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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||||
<div id="outline-container-org900e8cd" class="outline-3">
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<h3 id="org900e8cd"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org89c916b" class="outline-3">
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<h3 id="org89c916b"><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-org953cdd4" class="outline-3">
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<h3 id="org953cdd4"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orge83224c" class="outline-3">
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||||
<h3 id="orge83224c"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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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-org7ce5a6e" class="outline-3">
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||||
<h3 id="org7ce5a6e"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org4d026e7" class="outline-3">
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||||
<h3 id="org4d026e7"><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-org8638301" class="outline-3">
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||||
<h3 id="org8638301"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgc00682f" class="outline-3">
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||||
<h3 id="orgc00682f"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
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@ -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-org6b37875" class="outline-3">
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||||
<h3 id="org6b37875"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org1ab56d3" class="outline-3">
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||||
<h3 id="org1ab56d3"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org65992a7" class="outline-3">
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||||
<h3 id="org65992a7"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org93b4e8e" class="outline-3">
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||||
<h3 id="org93b4e8e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgcf9622a">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org1af854b">=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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<div id="outline-container-orgca643d0" class="outline-3">
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||||
<h3 id="orgca643d0"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org6d45c9a" class="outline-3">
|
||||
<h3 id="org6d45c9a"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -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-orgab844b8" class="outline-3">
|
||||
<h3 id="orgab844b8"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgd0c0376" class="outline-3">
|
||||
<h3 id="orgd0c0376"><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="#orgcf9622a"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org1af854b"><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-org88a6c43" class="outline-3">
|
||||
<h3 id="org88a6c43"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org37ddb5c" class="outline-3">
|
||||
<h3 id="org37ddb5c"><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-orgecab11a" class="outline-3">
|
||||
<h3 id="orgecab11a"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb009438" class="outline-3">
|
||||
<h3 id="orgb009438"><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="#orgcf9622a"><code>context</code></a> variable.
|
||||
specified in the <a href="#org1af854b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9324fc9" class="outline-3">
|
||||
<h3 id="org9324fc9"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org55ba31d" class="outline-3">
|
||||
<h3 id="org55ba31d"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -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="#orgb98b1cd">1. Introduction</a></li>
|
||||
<li><a href="#org8fb40a7">2. Context</a>
|
||||
<li><a href="#org6463c52">1. Introduction</a></li>
|
||||
<li><a href="#org6376c7d">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga31668c">2.1. Constant data</a>
|
||||
<li><a href="#org444efe3">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org3316cdd">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org283acbb">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb508e25">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org6ddeb37">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org26d9cdc">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org529b268">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1a7d40">2.1.2. Access functions</a>
|
||||
<li><a href="#org6b5af20">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge42f96f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3a57da3">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgcf32c85">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org741cde1">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1bd615d">2.2. Computed data</a>
|
||||
<li><a href="#orgc37fcee">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org0101a5e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org5252d07">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org49e06e9">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org1585620">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org265e351">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org7aa2241">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5289bd6">3. Radial part</a>
|
||||
<li><a href="#orgfa597ad">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2c9436e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4fc4578">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge031cfc">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orga5c1531">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4bd79ff">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgf6a6d92">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ddd724">4. Polynomial part</a>
|
||||
<li><a href="#org306335c">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2948d89">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgf621397">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgdb8bf59">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgaadf4b4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7799bb">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6e9cb31">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org8e1d60d">5.1. Values only</a>
|
||||
<li><a href="#org15e9aa1">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgeeec48a">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd6b7f3a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3837a2f">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org4057ef0">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1a5093b">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org159e425">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org17b2c67">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org6c5735c">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa0a83c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5565c54">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf5244fe">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org92c70c3">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf900344">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org97c40b5">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-orgb98b1cd" class="outline-2">
|
||||
<h2 id="orgb98b1cd"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6463c52" class="outline-2">
|
||||
<h2 id="org6463c52"><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-org8fb40a7" class="outline-2">
|
||||
<h2 id="org8fb40a7"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org6376c7d" class="outline-2">
|
||||
<h2 id="org6376c7d"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga31668c" class="outline-3">
|
||||
<h3 id="orga31668c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org444efe3" class="outline-3">
|
||||
<h3 id="org444efe3"><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="org46be4f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e0b4f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -649,7 +649,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org66370f1"><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="org72339e3"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org6c44869"><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="org394fb2c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3316cdd" class="outline-4">
|
||||
<h4 id="org3316cdd"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org283acbb" class="outline-4">
|
||||
<h4 id="org283acbb"><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="#org8fb40a7">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6376c7d">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb508e25" class="outline-5">
|
||||
<h5 id="orgb508e25"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org26d9cdc" class="outline-5">
|
||||
<h5 id="org26d9cdc"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -858,8 +858,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ddeb37" class="outline-5">
|
||||
<h5 id="org6ddeb37"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org529b268" class="outline-5">
|
||||
<h5 id="org529b268"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1042,17 +1042,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1a7d40" class="outline-4">
|
||||
<h4 id="orgc1a7d40"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org6b5af20" class="outline-4">
|
||||
<h4 id="org6b5af20"><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="#org8fb40a7">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6376c7d">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge42f96f" class="outline-5">
|
||||
<h5 id="orge42f96f"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgcf32c85" class="outline-5">
|
||||
<h5 id="orgcf32c85"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a57da3" class="outline-5">
|
||||
<h5 id="org3a57da3"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org741cde1" class="outline-5">
|
||||
<h5 id="org741cde1"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bd615d" class="outline-3">
|
||||
<h3 id="org1bd615d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc37fcee" class="outline-3">
|
||||
<h3 id="orgc37fcee"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0101a5e" class="outline-4">
|
||||
<h4 id="org0101a5e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org1585620" class="outline-4">
|
||||
<h4 id="org1585620"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1450,8 +1450,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5252d07" class="outline-4">
|
||||
<h4 id="org5252d07"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org265e351" class="outline-4">
|
||||
<h4 id="org265e351"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e06e9" class="outline-4">
|
||||
<h4 id="org49e06e9"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org7aa2241" class="outline-4">
|
||||
<h4 id="org7aa2241"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1495,7 +1495,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org4fc4578">3.2</a>.
|
||||
See section <a href="#org4bd79ff">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org4fc4578">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orge031cfc">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgf6a6d92">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#orge031cfc">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="#orga7799bb">5</a>.
|
||||
See section <a href="#org6e9cb31">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1547,7 +1547,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orga7799bb">5</a>.
|
||||
the current coordinates. See section <a href="#org6e9cb31">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5289bd6" class="outline-2">
|
||||
<h2 id="org5289bd6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgfa597ad" class="outline-2">
|
||||
<h2 id="orgfa597ad"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2c9436e" class="outline-3">
|
||||
<h3 id="org2c9436e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orga5c1531" class="outline-3">
|
||||
<h3 id="orga5c1531"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1742,10 +1742,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fc4578" class="outline-3">
|
||||
<h3 id="org4fc4578"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org4bd79ff" class="outline-3">
|
||||
<h3 id="org4bd79ff"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org7b30aa6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88bffb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge031cfc" class="outline-3">
|
||||
<h3 id="orge031cfc"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgf6a6d92" class="outline-3">
|
||||
<h3 id="orgf6a6d92"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org8612428" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org169fe9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ddd724" class="outline-2">
|
||||
<h2 id="org7ddd724"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org306335c" class="outline-2">
|
||||
<h2 id="org306335c"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2180,8 +2180,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2948d89" class="outline-3">
|
||||
<h3 id="org2948d89"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgdb8bf59" class="outline-3">
|
||||
<h3 id="orgdb8bf59"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org11bfa58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org228d7f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf621397" class="outline-3">
|
||||
<h3 id="orgf621397"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgaadf4b4" class="outline-3">
|
||||
<h3 id="orgaadf4b4"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2377,7 +2377,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orga239a1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org983edf2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7799bb" class="outline-2">
|
||||
<h2 id="orga7799bb"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6e9cb31" class="outline-2">
|
||||
<h2 id="org6e9cb31"><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-org8e1d60d" class="outline-3">
|
||||
<h3 id="org8e1d60d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org15e9aa1" class="outline-3">
|
||||
<h3 id="org15e9aa1"><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-orgeeec48a" class="outline-4">
|
||||
<h4 id="orgeeec48a"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org4057ef0" class="outline-4">
|
||||
<h4 id="org4057ef0"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgcb85007" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2566752" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6b7f3a" class="outline-4">
|
||||
<h4 id="orgd6b7f3a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1a5093b" class="outline-4">
|
||||
<h4 id="org1a5093b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orga66d5db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70f75eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3837a2f" class="outline-4">
|
||||
<h4 id="org3837a2f"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org159e425" class="outline-4">
|
||||
<h4 id="org159e425"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17b2c67" class="outline-3">
|
||||
<h3 id="org17b2c67"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org6c5735c" class="outline-3">
|
||||
<h3 id="org6c5735c"><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-orgaa0a83c" class="outline-4">
|
||||
<h4 id="orgaa0a83c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org92c70c3" class="outline-4">
|
||||
<h4 id="org92c70c3"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org232dae0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97a6a8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5565c54" class="outline-4">
|
||||
<h4 id="org5565c54"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf900344" class="outline-4">
|
||||
<h4 id="orgf900344"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org3ce42aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b71b32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf5244fe" class="outline-4">
|
||||
<h4 id="orgf5244fe"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org97c40b5" class="outline-4">
|
||||
<h4 id="org97c40b5"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4101,7 +4101,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -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="#orgf4c1ea0">-</a></li>
|
||||
<li><a href="#org2005fbe">1. Data types</a>
|
||||
<li><a href="#orga51b101">-</a></li>
|
||||
<li><a href="#org2998314">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org0ed049a">1.1. Vector</a></li>
|
||||
<li><a href="#org6ce9aa0">1.2. Matrix</a></li>
|
||||
<li><a href="#org289be17">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd67c40d">1.4. Reshaping</a>
|
||||
<li><a href="#org2e66b29">1.1. Vector</a></li>
|
||||
<li><a href="#orge0db712">1.2. Matrix</a></li>
|
||||
<li><a href="#org9e3113a">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd21e828">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org1b8eb5e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org26a47a2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb3edc0e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org4bb81a3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgfdc8f7c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd319a50">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgbc21419">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org9094596">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org602371e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org3ab2530">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3cacc73">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgee06ba8">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cee09d">1.5. Access macros</a></li>
|
||||
<li><a href="#org80f6e9c">1.6. Set all elements</a>
|
||||
<li><a href="#orgfe7dad2">1.5. Access macros</a></li>
|
||||
<li><a href="#org96fa780">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org222953c">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge1fb836">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8b8d80a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgf3c1654">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6be6d90">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org64ff4f7">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd924b06">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org52751f3">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc49cecb">2. Matrix operations</a>
|
||||
<li><a href="#org6419b8f">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org2ee336a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga390f2f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org15ff3e1">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8b19c46">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf22fab0">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org249af8d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org91eea76">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org0f1fb17">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8d56404">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgdf43cce">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8f541a2">2.5.1. C interface</a></li>
|
||||
<li><a href="#org9f249f1">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d1fcb6">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgcf9783a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4c1ea0" class="outline-2">
|
||||
<h2 id="orgf4c1ea0">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf4c1ea0">
|
||||
<div id="outline-container-orga51b101" class="outline-2">
|
||||
<h2 id="orga51b101">-</h2>
|
||||
<div class="outline-text-2" id="text-orga51b101">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2005fbe" class="outline-2">
|
||||
<h2 id="org2005fbe"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2998314" class="outline-2">
|
||||
<h2 id="org2998314"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0ed049a" class="outline-3">
|
||||
<h3 id="org0ed049a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2e66b29" class="outline-3">
|
||||
<h3 id="org2e66b29"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ce9aa0" class="outline-3">
|
||||
<h3 id="org6ce9aa0"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orge0db712" class="outline-3">
|
||||
<h3 id="orge0db712"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org289be17" class="outline-3">
|
||||
<h3 id="org289be17"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org9e3113a" class="outline-3">
|
||||
<h3 id="org9e3113a"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -595,16 +595,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd67c40d" class="outline-3">
|
||||
<h3 id="orgd67c40d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgd21e828" class="outline-3">
|
||||
<h3 id="orgd21e828"><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-org1b8eb5e" class="outline-4">
|
||||
<h4 id="org1b8eb5e"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgbc21419" class="outline-4">
|
||||
<h4 id="orgbc21419"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26a47a2" class="outline-4">
|
||||
<h4 id="org26a47a2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org9094596" class="outline-4">
|
||||
<h4 id="org9094596"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3edc0e" class="outline-4">
|
||||
<h4 id="orgb3edc0e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org602371e" class="outline-4">
|
||||
<h4 id="org602371e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bb81a3" class="outline-4">
|
||||
<h4 id="org4bb81a3"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org3ab2530" class="outline-4">
|
||||
<h4 id="org3ab2530"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdc8f7c" class="outline-4">
|
||||
<h4 id="orgfdc8f7c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org3cacc73" class="outline-4">
|
||||
<h4 id="org3cacc73"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd319a50" class="outline-4">
|
||||
<h4 id="orgd319a50"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgee06ba8" class="outline-4">
|
||||
<h4 id="orgee06ba8"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cee09d" class="outline-3">
|
||||
<h3 id="org7cee09d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgfe7dad2" class="outline-3">
|
||||
<h3 id="orgfe7dad2"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -727,12 +727,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80f6e9c" class="outline-3">
|
||||
<h3 id="org80f6e9c"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org96fa780" class="outline-3">
|
||||
<h3 id="org96fa780"><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-org222953c" class="outline-4">
|
||||
<h4 id="org222953c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgf3c1654" class="outline-4">
|
||||
<h4 id="orgf3c1654"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -742,8 +742,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1fb836" class="outline-4">
|
||||
<h4 id="orge1fb836"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org6be6d90" class="outline-4">
|
||||
<h4 id="org6be6d90"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -753,8 +753,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b8d80a" class="outline-4">
|
||||
<h4 id="org8b8d80a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org64ff4f7" class="outline-4">
|
||||
<h4 id="org64ff4f7"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -765,8 +765,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd924b06" class="outline-3">
|
||||
<h3 id="orgd924b06"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org52751f3" class="outline-3">
|
||||
<h3 id="org52751f3"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc49cecb" class="outline-2">
|
||||
<h2 id="orgc49cecb"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org6419b8f" class="outline-2">
|
||||
<h2 id="org6419b8f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2ee336a" class="outline-3">
|
||||
<h3 id="org2ee336a"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org249af8d" class="outline-3">
|
||||
<h3 id="org249af8d"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orga133759" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef41fbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga390f2f" class="outline-3">
|
||||
<h3 id="orga390f2f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org91eea76" class="outline-3">
|
||||
<h3 id="org91eea76"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1035,7 +1035,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org961cebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org107a26e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15ff3e1" class="outline-3">
|
||||
<h3 id="org15ff3e1"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org0f1fb17" class="outline-3">
|
||||
<h3 id="org0f1fb17"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org58c297d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa31007" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b19c46" class="outline-3">
|
||||
<h3 id="org8b19c46"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org8d56404" class="outline-3">
|
||||
<h3 id="org8d56404"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1347,7 +1347,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org7bd8371" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1e174e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf22fab0" class="outline-3">
|
||||
<h3 id="orgf22fab0"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgdf43cce" class="outline-3">
|
||||
<h3 id="orgdf43cce"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org18fcd52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76376ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f541a2" class="outline-4">
|
||||
<h4 id="org8f541a2"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org9f249f1" class="outline-4">
|
||||
<h4 id="org9f249f1"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d1fcb6" class="outline-3">
|
||||
<h3 id="org4d1fcb6"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgcf9783a" class="outline-3">
|
||||
<h3 id="orgcf9783a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1745,7 +1745,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:02 -->
|
||||
<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="#org8c0cb6c">1. Context handling</a>
|
||||
<li><a href="#orgb3bd088">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org47920ea">1.1. Data structure</a></li>
|
||||
<li><a href="#orge0b85b0">1.2. Creation</a></li>
|
||||
<li><a href="#orge24cd2b">1.3. Locking</a></li>
|
||||
<li><a href="#orgf1879af">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge97dc6d">1.5. Destroy</a></li>
|
||||
<li><a href="#orga4d27a6">1.1. Data structure</a></li>
|
||||
<li><a href="#orga486ec1">1.2. Creation</a></li>
|
||||
<li><a href="#orgfd6cb82">1.3. Locking</a></li>
|
||||
<li><a href="#org8cae330">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgaa6ef3c">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c0cb6c" class="outline-2">
|
||||
<h2 id="org8c0cb6c"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb3bd088" class="outline-2">
|
||||
<h2 id="orgb3bd088"><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="org3dd06d9"><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="orga326668"><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-org47920ea" class="outline-3">
|
||||
<h3 id="org47920ea"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga4d27a6" class="outline-3">
|
||||
<h3 id="orga4d27a6"><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="#orge0b85b0"><code>qmckl_context_create</code></a> <a href="#orge97dc6d"><code>qmckl_context_destroy</code></a> and <a href="#orgf1879af"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orga486ec1"><code>qmckl_context_create</code></a> <a href="#orgaa6ef3c"><code>qmckl_context_destroy</code></a> and <a href="#org8cae330"><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-orge0b85b0" class="outline-3">
|
||||
<h3 id="orge0b85b0"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orga486ec1" class="outline-3">
|
||||
<h3 id="orga486ec1"><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-orge24cd2b" class="outline-3">
|
||||
<h3 id="orge24cd2b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgfd6cb82" class="outline-3">
|
||||
<h3 id="orgfd6cb82"><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-orgf1879af" class="outline-3">
|
||||
<h3 id="orgf1879af"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org8cae330" class="outline-3">
|
||||
<h3 id="org8cae330"><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-orge97dc6d" class="outline-3">
|
||||
<h3 id="orge97dc6d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgaa6ef3c" class="outline-3">
|
||||
<h3 id="orgaa6ef3c"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:02</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>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -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="#org7918050">1. Context</a>
|
||||
<li><a href="#org799470b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga9f48bc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf1fe259">1.2. Access functions</a></li>
|
||||
<li><a href="#orgee1291f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf5f4402">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3c93bec">1.5. Test</a></li>
|
||||
<li><a href="#orgef982d5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgff784fc">1.2. Access functions</a></li>
|
||||
<li><a href="#org2af7296">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0757dbb">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org47c8dae">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15743b0">2. Computation</a>
|
||||
<li><a href="#org42fa843">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org935c42b">2.1. Determinant matrix</a>
|
||||
<li><a href="#org2ce9a1f">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc571968">2.1.1. Get</a></li>
|
||||
<li><a href="#org20f9cfa">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1c3515e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2dd51ac">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb1f4015">2.1.5. Test</a></li>
|
||||
<li><a href="#orgacea8c2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdf3cff4">2.1.2. Provide</a></li>
|
||||
<li><a href="#org907614c">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfda2df6">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org746d756">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2592b1">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgda3ca49">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgaed1fd1">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc5ab592">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5fa29a6">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5d2b4ad">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgfa11714">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdff7c43">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf1f7492">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org56ad692">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-org7918050" class="outline-2">
|
||||
<h2 id="org7918050"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org799470b" class="outline-2">
|
||||
<h2 id="org799470b"><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-orga9f48bc" class="outline-3">
|
||||
<h3 id="orga9f48bc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgef982d5" class="outline-3">
|
||||
<h3 id="orgef982d5"><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-orgf1fe259" class="outline-3">
|
||||
<h3 id="orgf1fe259"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgff784fc" class="outline-3">
|
||||
<h3 id="orgff784fc"><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-orgee1291f" class="outline-3">
|
||||
<h3 id="orgee1291f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2af7296" class="outline-3">
|
||||
<h3 id="org2af7296"><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-orgf5f4402" class="outline-3">
|
||||
<h3 id="orgf5f4402"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org0757dbb" class="outline-3">
|
||||
<h3 id="org0757dbb"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org3c93bec" class="outline-3">
|
||||
<h3 id="org3c93bec"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org47c8dae" class="outline-3">
|
||||
<h3 id="org47c8dae"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org15743b0" class="outline-2">
|
||||
<h2 id="org15743b0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org42fa843" class="outline-2">
|
||||
<h2 id="org42fa843"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org935c42b" class="outline-3">
|
||||
<h3 id="org935c42b"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org2ce9a1f" class="outline-3">
|
||||
<h3 id="org2ce9a1f"><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-orgc571968" class="outline-4">
|
||||
<h4 id="orgc571968"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgacea8c2" class="outline-4">
|
||||
<h4 id="orgacea8c2"><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-org20f9cfa" class="outline-4">
|
||||
<h4 id="org20f9cfa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdf3cff4" class="outline-4">
|
||||
<h4 id="orgdf3cff4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c3515e" class="outline-4">
|
||||
<h4 id="org1c3515e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org907614c" class="outline-4">
|
||||
<h4 id="org907614c"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org31231f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb243825" 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-org2dd51ac" class="outline-4">
|
||||
<h4 id="org2dd51ac"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgfda2df6" class="outline-4">
|
||||
<h4 id="orgfda2df6"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org9b586dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb5e4c8" 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-orgb1f4015" class="outline-4">
|
||||
<h4 id="orgb1f4015"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org746d756" class="outline-4">
|
||||
<h4 id="org746d756"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2592b1" class="outline-3">
|
||||
<h3 id="orgc2592b1"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgda3ca49" class="outline-3">
|
||||
<h3 id="orgda3ca49"><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-orgaed1fd1" class="outline-4">
|
||||
<h4 id="orgaed1fd1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa11714" class="outline-4">
|
||||
<h4 id="orgfa11714"><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-orgc5ab592" class="outline-4">
|
||||
<h4 id="orgc5ab592"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdff7c43" class="outline-4">
|
||||
<h4 id="orgdff7c43"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fa29a6" class="outline-4">
|
||||
<h4 id="org5fa29a6"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgf1f7492" class="outline-4">
|
||||
<h4 id="orgf1f7492"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org3c883b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1111221" 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-org5d2b4ad" class="outline-4">
|
||||
<h4 id="org5d2b4ad"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org56ad692" class="outline-4">
|
||||
<h4 id="org56ad692"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org895e442" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd9e2aa" 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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -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="#orgb79cf0e">1. Squared distance</a>
|
||||
<li><a href="#org039d1fc">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1a99d0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org605105f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbd217d1">1.1.1. Performance</a></li>
|
||||
<li><a href="#org3d77d49">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd19a69">2. Distance</a>
|
||||
<li><a href="#org8c76d8d">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6195a1">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org7b449f1">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7bae737">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org493a84c">2.1.2. C header</a></li>
|
||||
<li><a href="#org7d901fb">2.1.3. Source</a></li>
|
||||
<li><a href="#orge006b2f">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgb1e3378">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4e42eec">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf60208c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgbda9664">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95fa75b">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb35ddc3">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4c2aaf">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0dd5dda">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0511b9e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org96551e4">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb0ddda6">3.1.3. Source</a></li>
|
||||
<li><a href="#org8fc1e9c">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1728376">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org455d7f8">3.1.2. C header</a></li>
|
||||
<li><a href="#org854a2c9">3.1.3. Source</a></li>
|
||||
<li><a href="#org43053b5">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e0c5fc">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org142d9c7">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org947cbde">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orga1acfa7">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb79cf0e" class="outline-2">
|
||||
<h2 id="orgb79cf0e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org039d1fc" class="outline-2">
|
||||
<h2 id="org039d1fc"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc1a99d0" class="outline-3">
|
||||
<h3 id="orgc1a99d0"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org605105f" class="outline-3">
|
||||
<h3 id="org605105f"><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="org2fba009" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f2a878" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd217d1" class="outline-4">
|
||||
<h4 id="orgbd217d1"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org3d77d49" class="outline-4">
|
||||
<h4 id="org3d77d49"><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-orgcd19a69" class="outline-2">
|
||||
<h2 id="orgcd19a69"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org8c76d8d" class="outline-2">
|
||||
<h2 id="org8c76d8d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf6195a1" class="outline-3">
|
||||
<h3 id="orgf6195a1"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org7b449f1" class="outline-3">
|
||||
<h3 id="org7b449f1"><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="org3fe9904" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb570db4" 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-org7bae737" class="outline-4">
|
||||
<h4 id="org7bae737"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb1e3378" class="outline-4">
|
||||
<h4 id="orgb1e3378"><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-org493a84c" class="outline-4">
|
||||
<h4 id="org493a84c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4e42eec" class="outline-4">
|
||||
<h4 id="org4e42eec"><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-org7d901fb" class="outline-4">
|
||||
<h4 id="org7d901fb"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf60208c" class="outline-4">
|
||||
<h4 id="orgf60208c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge006b2f" class="outline-4">
|
||||
<h4 id="orge006b2f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgbda9664" class="outline-4">
|
||||
<h4 id="orgbda9664"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95fa75b" class="outline-2">
|
||||
<h2 id="org95fa75b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb35ddc3" class="outline-2">
|
||||
<h2 id="orgb35ddc3"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc4c2aaf" class="outline-3">
|
||||
<h3 id="orgc4c2aaf"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0dd5dda" class="outline-3">
|
||||
<h3 id="org0dd5dda"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1049,7 +1049,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org1a849ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge968721" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0511b9e" class="outline-4">
|
||||
<h4 id="org0511b9e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1728376" class="outline-4">
|
||||
<h4 id="org1728376"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96551e4" class="outline-4">
|
||||
<h4 id="org96551e4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org455d7f8" class="outline-4">
|
||||
<h4 id="org455d7f8"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0ddda6" class="outline-4">
|
||||
<h4 id="orgb0ddda6"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org854a2c9" class="outline-4">
|
||||
<h4 id="org854a2c9"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc1e9c" class="outline-4">
|
||||
<h4 id="org8fc1e9c"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org43053b5" class="outline-4">
|
||||
<h4 id="org43053b5"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1e0c5fc" class="outline-2">
|
||||
<h2 id="org1e0c5fc"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org142d9c7" class="outline-2">
|
||||
<h2 id="org142d9c7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org947cbde" class="outline-3">
|
||||
<h3 id="org947cbde"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orga1acfa7" class="outline-3">
|
||||
<h3 id="orga1acfa7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org94cb70a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f7e5f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:02 -->
|
||||
<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="#org089bdbb">1. Context</a>
|
||||
<li><a href="#orgdf9ed75">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5b96ef8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf2dd0dc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7227aea">1.3. Access functions</a>
|
||||
<li><a href="#org416ec74">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdb7962b">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org67ce167">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org20aca98">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgdfeafbd">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org473bdf1">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgef3fa17">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6b40ece">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga71f583">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org385e92a">1.4. Test</a></li>
|
||||
<li><a href="#orga09b445">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c94aa9">2. Computation</a>
|
||||
<li><a href="#org9c13405">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org61b5c79">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org62a89c0">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7b5b3c5">2.1.1. Get</a></li>
|
||||
<li><a href="#org35faa46">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga6ec332">2.1.3. Test</a></li>
|
||||
<li><a href="#org0f270bf">2.1.1. Get</a></li>
|
||||
<li><a href="#org80447d3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8909320">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe41380">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org102fe37">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4f4cbc7">2.2.1. Get</a></li>
|
||||
<li><a href="#org509328c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9e5f152">2.2.3. Test</a></li>
|
||||
<li><a href="#org4bee888">2.2.1. Get</a></li>
|
||||
<li><a href="#org65d6b4f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4b2cabb">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ccccf4">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org2963c04">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0fdf27a">2.3.1. Get</a></li>
|
||||
<li><a href="#org6633af6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org49263cc">2.3.3. Test</a></li>
|
||||
<li><a href="#org8078a5a">2.3.1. Get</a></li>
|
||||
<li><a href="#org78b9235">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4fc51d1">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb763e6">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org7129201">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org90588fd">2.4.1. Get</a></li>
|
||||
<li><a href="#org1454f00">2.4.2. Compute</a></li>
|
||||
<li><a href="#org18db70b">2.4.3. Test</a></li>
|
||||
<li><a href="#org32253de">2.4.1. Get</a></li>
|
||||
<li><a href="#org7862447">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga8fb81f">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4294a52">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org0a62ae4">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org089bdbb" class="outline-2">
|
||||
<h2 id="org089bdbb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdf9ed75" class="outline-2">
|
||||
<h2 id="orgdf9ed75"><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-org5b96ef8" class="outline-3">
|
||||
<h3 id="org5b96ef8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org416ec74" class="outline-3">
|
||||
<h3 id="org416ec74"><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-orgf2dd0dc" class="outline-3">
|
||||
<h3 id="orgf2dd0dc"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdb7962b" class="outline-3">
|
||||
<h3 id="orgdb7962b"><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-org7227aea" class="outline-3">
|
||||
<h3 id="org7227aea"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org67ce167" class="outline-3">
|
||||
<h3 id="org67ce167"><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-org20aca98" class="outline-4">
|
||||
<h4 id="org20aca98"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgef3fa17" class="outline-4">
|
||||
<h4 id="orgef3fa17"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfeafbd" class="outline-4">
|
||||
<h4 id="orgdfeafbd"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org6b40ece" class="outline-4">
|
||||
<h4 id="org6b40ece"><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-org473bdf1" class="outline-4">
|
||||
<h4 id="org473bdf1"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orga71f583" class="outline-4">
|
||||
<h4 id="orga71f583"><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-org385e92a" class="outline-3">
|
||||
<h3 id="org385e92a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga09b445" class="outline-3">
|
||||
<h3 id="orga09b445"><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-org5c94aa9" class="outline-2">
|
||||
<h2 id="org5c94aa9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9c13405" class="outline-2">
|
||||
<h2 id="org9c13405"><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-org61b5c79" class="outline-3">
|
||||
<h3 id="org61b5c79"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org62a89c0" class="outline-3">
|
||||
<h3 id="org62a89c0"><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-org7b5b3c5" class="outline-4">
|
||||
<h4 id="org7b5b3c5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0f270bf" class="outline-4">
|
||||
<h4 id="org0f270bf"><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-org35faa46" class="outline-4">
|
||||
<h4 id="org35faa46"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org80447d3" class="outline-4">
|
||||
<h4 id="org80447d3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org93c29c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a8eaaa" 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-orga6ec332" class="outline-4">
|
||||
<h4 id="orga6ec332"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8909320" class="outline-4">
|
||||
<h4 id="org8909320"><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-orgbe41380" class="outline-3">
|
||||
<h3 id="orgbe41380"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org102fe37" class="outline-3">
|
||||
<h3 id="org102fe37"><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-org4f4cbc7" class="outline-4">
|
||||
<h4 id="org4f4cbc7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4bee888" class="outline-4">
|
||||
<h4 id="org4bee888"><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-org509328c" class="outline-4">
|
||||
<h4 id="org509328c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org65d6b4f" class="outline-4">
|
||||
<h4 id="org65d6b4f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdf124f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49f3339" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5f152" class="outline-4">
|
||||
<h4 id="org9e5f152"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4b2cabb" class="outline-4">
|
||||
<h4 id="org4b2cabb"><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-org6ccccf4" class="outline-3">
|
||||
<h3 id="org6ccccf4"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org2963c04" class="outline-3">
|
||||
<h3 id="org2963c04"><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-org0fdf27a" class="outline-4">
|
||||
<h4 id="org0fdf27a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8078a5a" class="outline-4">
|
||||
<h4 id="org8078a5a"><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-org6633af6" class="outline-4">
|
||||
<h4 id="org6633af6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org78b9235" class="outline-4">
|
||||
<h4 id="org78b9235"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga17e277" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b11bdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49263cc" class="outline-4">
|
||||
<h4 id="org49263cc"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4fc51d1" class="outline-4">
|
||||
<h4 id="org4fc51d1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb763e6" class="outline-3">
|
||||
<h3 id="orgbb763e6"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org7129201" class="outline-3">
|
||||
<h3 id="org7129201"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90588fd" class="outline-4">
|
||||
<h4 id="org90588fd"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org32253de" class="outline-4">
|
||||
<h4 id="org32253de"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1454f00" class="outline-4">
|
||||
<h4 id="org1454f00"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org7862447" class="outline-4">
|
||||
<h4 id="org7862447"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org883d9ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7049a51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18db70b" class="outline-4">
|
||||
<h4 id="org18db70b"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga8fb81f" class="outline-4">
|
||||
<h4 id="orga8fb81f"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4294a52" class="outline-3">
|
||||
<h3 id="org4294a52"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org0a62ae4" class="outline-3">
|
||||
<h3 id="org0a62ae4"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:02</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>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -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="#orgd533072">-</a></li>
|
||||
<li><a href="#org4ced3f3">1. Decoding errors</a></li>
|
||||
<li><a href="#orge95e4e9">2. Data structure in context</a></li>
|
||||
<li><a href="#org9547ba3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc13fe1e">4. Get the error</a></li>
|
||||
<li><a href="#orgf53d7ad">5. Failing</a></li>
|
||||
<li><a href="#org3c85de9">6. Last error</a>
|
||||
<li><a href="#orgb7a7916">-</a></li>
|
||||
<li><a href="#orge291544">1. Decoding errors</a></li>
|
||||
<li><a href="#org708f147">2. Data structure in context</a></li>
|
||||
<li><a href="#org8bd1a45">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd365a82">4. Get the error</a></li>
|
||||
<li><a href="#org1f3b8c4">5. Failing</a></li>
|
||||
<li><a href="#orgfebae0a">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org8102740">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org56c6b02">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org431aad7">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgfb6e1a2">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org79eb3d1">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org9f64167">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd533072" class="outline-2">
|
||||
<h2 id="orgd533072">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd533072">
|
||||
<div id="outline-container-orgb7a7916" class="outline-2">
|
||||
<h2 id="orgb7a7916">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb7a7916">
|
||||
<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="org10dd228"><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="org4961ba9"><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="orgd875c31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb81837" 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-org4ced3f3" class="outline-2">
|
||||
<h2 id="org4ced3f3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orge291544" class="outline-2">
|
||||
<h2 id="orge291544"><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-orge95e4e9" class="outline-2">
|
||||
<h2 id="orge95e4e9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org708f147" class="outline-2">
|
||||
<h2 id="org708f147"><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-org9547ba3" class="outline-2">
|
||||
<h2 id="org9547ba3"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8bd1a45" class="outline-2">
|
||||
<h2 id="org8bd1a45"><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-orgc13fe1e" class="outline-2">
|
||||
<h2 id="orgc13fe1e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgd365a82" class="outline-2">
|
||||
<h2 id="orgd365a82"><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-orgf53d7ad" class="outline-2">
|
||||
<h2 id="orgf53d7ad"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1f3b8c4" class="outline-2">
|
||||
<h2 id="org1f3b8c4"><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-org3c85de9" class="outline-2">
|
||||
<h2 id="org3c85de9"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgfebae0a" class="outline-2">
|
||||
<h2 id="orgfebae0a"><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-org8102740" class="outline-3">
|
||||
<h3 id="org8102740"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org56c6b02" class="outline-3">
|
||||
<h3 id="org56c6b02"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org431aad7" class="outline-2">
|
||||
<h2 id="org431aad7"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgfb6e1a2" class="outline-2">
|
||||
<h2 id="orgfb6e1a2"><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-org79eb3d1" class="outline-3">
|
||||
<h3 id="org79eb3d1"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org9f64167" class="outline-3">
|
||||
<h3 id="org9f64167"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org592988a">1. Python</a>
|
||||
<li><a href="#orgb47f0e0">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org7293063">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgc5a7a91">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba9fad2">2. Fortran</a>
|
||||
<li><a href="#org666170a">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org05b7952">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2d827cb">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org44901ec">2.1. Checking errors</a></li>
|
||||
<li><a href="#org235a81d">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org592988a" class="outline-2">
|
||||
<h2 id="org592988a"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgb47f0e0" class="outline-2">
|
||||
<h2 id="orgb47f0e0"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7293063" class="outline-3">
|
||||
<h3 id="org7293063"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgc5a7a91" class="outline-3">
|
||||
<h3 id="orgc5a7a91"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba9fad2" class="outline-2">
|
||||
<h2 id="orgba9fad2"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org666170a" class="outline-2">
|
||||
<h2 id="org666170a"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org05b7952" class="outline-3">
|
||||
<h3 id="org05b7952"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org44901ec" class="outline-3">
|
||||
<h3 id="org44901ec"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org1873609"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgb8a5ec5"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d827cb" class="outline-3">
|
||||
<h3 id="org2d827cb"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org235a81d" class="outline-3">
|
||||
<h3 id="org235a81d"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -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="#org7b7ae9c">1. Context</a>
|
||||
<li><a href="#org0426c1c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org69db688">1.1. Data structure</a></li>
|
||||
<li><a href="#org9d5f45d">1.2. Access functions</a></li>
|
||||
<li><a href="#org728d332">1.1. Data structure</a></li>
|
||||
<li><a href="#org0c82d33">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd824bec">2. Computation</a>
|
||||
<li><a href="#orgccaa05b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga77cf03">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgb6e35d5">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga4c10e7">2.1.1. Get</a></li>
|
||||
<li><a href="#org5228f55">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2468053">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org303232c">2.1.4. Test</a></li>
|
||||
<li><a href="#org346e070">2.1.1. Get</a></li>
|
||||
<li><a href="#org1f02746">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgba54e11">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf951597">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4cef8c4">2.2. Potential energy</a>
|
||||
<li><a href="#org1bc5bad">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org19c9b2d">2.2.1. Get</a></li>
|
||||
<li><a href="#org4597761">2.2.2. Provide</a></li>
|
||||
<li><a href="#org86fb53c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgcc71774">2.2.4. Test</a></li>
|
||||
<li><a href="#orgc9ae1d2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbdd4fc1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org022a43e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgcbfbfd8">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64e6f73">2.3. Local energy</a>
|
||||
<li><a href="#orgd8c8362">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org68c05d0">2.3.1. Get</a></li>
|
||||
<li><a href="#org7b211a6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org6df5b66">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org97bc25c">2.3.4. Test</a></li>
|
||||
<li><a href="#org9c53ae6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb3284c3">2.3.2. Provide</a></li>
|
||||
<li><a href="#org69ca43f">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org2b488a0">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef2210c">2.4. Drift vector</a>
|
||||
<li><a href="#org3fb3efe">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf361f2">2.4.1. Get</a></li>
|
||||
<li><a href="#org4f99330">2.4.2. Provide</a></li>
|
||||
<li><a href="#org46f1791">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org3953254">2.4.4. Test</a></li>
|
||||
<li><a href="#org85c06f7">2.4.1. Get</a></li>
|
||||
<li><a href="#org381c7c5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4d174dc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb918b47">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-org7b7ae9c" class="outline-2">
|
||||
<h2 id="org7b7ae9c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0426c1c" class="outline-2">
|
||||
<h2 id="org0426c1c"><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-org69db688" class="outline-3">
|
||||
<h3 id="org69db688"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org728d332" class="outline-3">
|
||||
<h3 id="org728d332"><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-org9d5f45d" class="outline-3">
|
||||
<h3 id="org9d5f45d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0c82d33" class="outline-3">
|
||||
<h3 id="org0c82d33"><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-orgd824bec" class="outline-2">
|
||||
<h2 id="orgd824bec"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgccaa05b" class="outline-2">
|
||||
<h2 id="orgccaa05b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga77cf03" class="outline-3">
|
||||
<h3 id="orga77cf03"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgb6e35d5" class="outline-3">
|
||||
<h3 id="orgb6e35d5"><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-orga4c10e7" class="outline-4">
|
||||
<h4 id="orga4c10e7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org346e070" class="outline-4">
|
||||
<h4 id="org346e070"><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-org5228f55" class="outline-4">
|
||||
<h4 id="org5228f55"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org1f02746" class="outline-4">
|
||||
<h4 id="org1f02746"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2468053" class="outline-4">
|
||||
<h4 id="org2468053"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgba54e11" class="outline-4">
|
||||
<h4 id="orgba54e11"><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="org9e7a505" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64b406a" 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-org303232c" class="outline-4">
|
||||
<h4 id="org303232c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgf951597" class="outline-4">
|
||||
<h4 id="orgf951597"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4cef8c4" class="outline-3">
|
||||
<h3 id="org4cef8c4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org1bc5bad" class="outline-3">
|
||||
<h3 id="org1bc5bad"><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-org19c9b2d" class="outline-4">
|
||||
<h4 id="org19c9b2d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9ae1d2" class="outline-4">
|
||||
<h4 id="orgc9ae1d2"><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-org4597761" class="outline-4">
|
||||
<h4 id="org4597761"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbdd4fc1" class="outline-4">
|
||||
<h4 id="orgbdd4fc1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86fb53c" class="outline-4">
|
||||
<h4 id="org86fb53c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org022a43e" class="outline-4">
|
||||
<h4 id="org022a43e"><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="org42eff44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40af9b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc71774" class="outline-4">
|
||||
<h4 id="orgcc71774"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgcbfbfd8" class="outline-4">
|
||||
<h4 id="orgcbfbfd8"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org64e6f73" class="outline-3">
|
||||
<h3 id="org64e6f73"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgd8c8362" class="outline-3">
|
||||
<h3 id="orgd8c8362"><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-org68c05d0" class="outline-4">
|
||||
<h4 id="org68c05d0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9c53ae6" class="outline-4">
|
||||
<h4 id="org9c53ae6"><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-org7b211a6" class="outline-4">
|
||||
<h4 id="org7b211a6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb3284c3" class="outline-4">
|
||||
<h4 id="orgb3284c3"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6df5b66" class="outline-4">
|
||||
<h4 id="org6df5b66"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org69ca43f" class="outline-4">
|
||||
<h4 id="org69ca43f"><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="org17dc63f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64cb789" 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-org97bc25c" class="outline-4">
|
||||
<h4 id="org97bc25c"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org2b488a0" class="outline-4">
|
||||
<h4 id="org2b488a0"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgef2210c" class="outline-3">
|
||||
<h3 id="orgef2210c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org3fb3efe" class="outline-3">
|
||||
<h3 id="org3fb3efe"><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-orgbf361f2" class="outline-4">
|
||||
<h4 id="orgbf361f2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org85c06f7" class="outline-4">
|
||||
<h4 id="org85c06f7"><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-org4f99330" class="outline-4">
|
||||
<h4 id="org4f99330"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org381c7c5" class="outline-4">
|
||||
<h4 id="org381c7c5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46f1791" class="outline-4">
|
||||
<h4 id="org46f1791"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org4d174dc" class="outline-4">
|
||||
<h4 id="org4d174dc"><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="org498afac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org275149e" 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-org3953254" class="outline-4">
|
||||
<h4 id="org3953254"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgb918b47" class="outline-4">
|
||||
<h4 id="orgb918b47"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -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="#orgb11a17f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org69edfb3">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org6df1c20">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6afdf1a">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgcd13b87">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgdecc538">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org9c60d5d">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org15f92f2">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb11a17f" class="outline-2">
|
||||
<h2 id="orgb11a17f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgcd13b87" class="outline-2">
|
||||
<h2 id="orgcd13b87"><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-org69edfb3" class="outline-2">
|
||||
<h2 id="org69edfb3"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgdecc538" class="outline-2">
|
||||
<h2 id="orgdecc538"><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-org6df1c20" class="outline-2">
|
||||
<h2 id="org6df1c20"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org9c60d5d" class="outline-2">
|
||||
<h2 id="org9c60d5d"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6afdf1a" class="outline-2">
|
||||
<h2 id="org6afdf1a"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org15f92f2" class="outline-2">
|
||||
<h2 id="org15f92f2"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
137
qmckl_mo.html
137
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>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -324,54 +324,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2c15981">1. Context</a>
|
||||
<li><a href="#orgb5e2420">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org297252a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd7392c2">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2d65f99">1.3. Access functions</a>
|
||||
<li><a href="#org76111e5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbb717bb">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga32081a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4dc542">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgea21278">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56b78b9">1.4. Update</a>
|
||||
<li><a href="#orga0a1155">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2f341a">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgca3fbf5">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34812ea">2. Computation</a>
|
||||
<li><a href="#org9184f90">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7825bf0">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgf1094c7">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1895734">2.1.1. Get</a></li>
|
||||
<li><a href="#org143b01d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org43c8572">2.1.3. Compute</a></li>
|
||||
<li><a href="#org033170a">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org4f5c188">2.1.1. Get</a></li>
|
||||
<li><a href="#org55e3030">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgef504ac">2.1.3. Compute</a></li>
|
||||
<li><a href="#org7c58602">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe158ca">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org6480a43">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6ec29e">2.2.1. Get</a></li>
|
||||
<li><a href="#org29a8fc7">2.2.2. Provide</a></li>
|
||||
<li><a href="#org38f9531">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgb2696be">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgf14e789">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbb88bec">2.2.2. Provide</a></li>
|
||||
<li><a href="#org90bc0b3">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgea52c39">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60a73ed">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org7332c4b">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org65fb46e">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#org54401a4">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34cd6f9">2.4. Test</a></li>
|
||||
<li><a href="#org5343917">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c15981" class="outline-2">
|
||||
<h2 id="org2c15981"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb5e2420" class="outline-2">
|
||||
<h2 id="orgb5e2420"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -451,8 +451,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org297252a" class="outline-3">
|
||||
<h3 id="org297252a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org76111e5" class="outline-3">
|
||||
<h3 id="org76111e5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -504,8 +504,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7392c2" class="outline-3">
|
||||
<h3 id="orgd7392c2"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbb717bb" class="outline-3">
|
||||
<h3 id="orgbb717bb"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d65f99" class="outline-3">
|
||||
<h3 id="org2d65f99"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga32081a" class="outline-3">
|
||||
<h3 id="orga32081a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4dc542" class="outline-4">
|
||||
<h4 id="orgb4dc542"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgea21278" class="outline-4">
|
||||
<h4 id="orgea21278"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56b78b9" class="outline-3">
|
||||
<h3 id="org56b78b9"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orga0a1155" class="outline-3">
|
||||
<h3 id="orga0a1155"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -559,29 +559,30 @@ otherwise it is kept.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_mo_basis_select_mo</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
<span style="color: #0000ff;">qmckl_mo_basis_select_mo</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">keep</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2f341a" class="outline-4">
|
||||
<h4 id="orgb2f341a"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgca3fbf5" class="outline-4">
|
||||
<h4 id="orgca3fbf5"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34812ea" class="outline-2">
|
||||
<h2 id="org34812ea"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9184f90" class="outline-2">
|
||||
<h2 id="org9184f90"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7825bf0" class="outline-3">
|
||||
<h3 id="org7825bf0"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgf1094c7" class="outline-3">
|
||||
<h3 id="orgf1094c7"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org1895734" class="outline-4">
|
||||
<h4 id="org1895734"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4f5c188" class="outline-4">
|
||||
<h4 id="org4f5c188"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -605,8 +606,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org143b01d" class="outline-4">
|
||||
<h4 id="org143b01d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org55e3030" class="outline-4">
|
||||
<h4 id="org55e3030"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -691,10 +692,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43c8572" class="outline-4">
|
||||
<h4 id="org43c8572"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgef504ac" class="outline-4">
|
||||
<h4 id="orgef504ac"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf2b4a4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50152fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -868,8 +869,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org033170a" class="outline-4">
|
||||
<h4 id="org033170a"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org7c58602" class="outline-4">
|
||||
<h4 id="org7c58602"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -962,12 +963,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe158ca" class="outline-3">
|
||||
<h3 id="orgbe158ca"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org6480a43" class="outline-3">
|
||||
<h3 id="org6480a43"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf6ec29e" class="outline-4">
|
||||
<h4 id="orgf6ec29e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf14e789" class="outline-4">
|
||||
<h4 id="orgf14e789"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -991,8 +992,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29a8fc7" class="outline-4">
|
||||
<h4 id="org29a8fc7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbb88bec" class="outline-4">
|
||||
<h4 id="orgbb88bec"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1076,10 +1077,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38f9531" class="outline-4">
|
||||
<h4 id="org38f9531"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org90bc0b3" class="outline-4">
|
||||
<h4 id="org90bc0b3"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgdca21ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea90731" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1251,8 +1252,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2696be" class="outline-4">
|
||||
<h4 id="orgb2696be"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgea52c39" class="outline-4">
|
||||
<h4 id="orgea52c39"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1398,8 +1399,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60a73ed" class="outline-3">
|
||||
<h3 id="org60a73ed"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org7332c4b" class="outline-3">
|
||||
<h3 id="org7332c4b"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -1416,19 +1417,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65fb46e" class="outline-4">
|
||||
<h4 id="org65fb46e"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org54401a4" class="outline-4">
|
||||
<h4 id="org54401a4"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34cd6f9" class="outline-3">
|
||||
<h3 id="org34cd6f9"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org5343917" class="outline-3">
|
||||
<h3 id="org5343917"><span class="section-number-3">2.4</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:02 -->
|
||||
<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="#orgc96b13e">1. Context</a>
|
||||
<li><a href="#org36ed4b9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2824b32">1.1. Data structure</a></li>
|
||||
<li><a href="#org0d7e1c7">1.2. Access functions</a></li>
|
||||
<li><a href="#org19fb9c3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdc60ccd">1.4. Test</a></li>
|
||||
<li><a href="#org18f2cf6">1.1. Data structure</a></li>
|
||||
<li><a href="#org0b218fb">1.2. Access functions</a></li>
|
||||
<li><a href="#org8d15633">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org663ae07">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15ad35c">2. Computation</a>
|
||||
<li><a href="#org81c2746">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf42a324">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgbe77daf">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org70dc5c1">2.1.1. Get</a></li>
|
||||
<li><a href="#org240b3ff">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd44674f">2.1.3. Test</a></li>
|
||||
<li><a href="#org7696fe9">2.1.1. Get</a></li>
|
||||
<li><a href="#org425d335">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb63ee82">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org998eb72">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org3e4cfcf">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1d7f394">2.2.1. Get</a></li>
|
||||
<li><a href="#org4eacfbf">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga26698d">2.2.3. Test</a></li>
|
||||
<li><a href="#orgecfe9d2">2.2.1. Get</a></li>
|
||||
<li><a href="#org64ccd19">2.2.2. Compute</a></li>
|
||||
<li><a href="#org68be182">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-orgc96b13e" class="outline-2">
|
||||
<h2 id="orgc96b13e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org36ed4b9" class="outline-2">
|
||||
<h2 id="org36ed4b9"><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-org2824b32" class="outline-3">
|
||||
<h3 id="org2824b32"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org18f2cf6" class="outline-3">
|
||||
<h3 id="org18f2cf6"><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-org0d7e1c7" class="outline-3">
|
||||
<h3 id="org0d7e1c7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0b218fb" class="outline-3">
|
||||
<h3 id="org0b218fb"><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-org19fb9c3" class="outline-3">
|
||||
<h3 id="org19fb9c3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8d15633" class="outline-3">
|
||||
<h3 id="org8d15633"><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-orgdc60ccd" class="outline-3">
|
||||
<h3 id="orgdc60ccd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org663ae07" class="outline-3">
|
||||
<h3 id="org663ae07"><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-org15ad35c" class="outline-2">
|
||||
<h2 id="org15ad35c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org81c2746" class="outline-2">
|
||||
<h2 id="org81c2746"><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-orgf42a324" class="outline-3">
|
||||
<h3 id="orgf42a324"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgbe77daf" class="outline-3">
|
||||
<h3 id="orgbe77daf"><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-org70dc5c1" class="outline-4">
|
||||
<h4 id="org70dc5c1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7696fe9" class="outline-4">
|
||||
<h4 id="org7696fe9"><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-org240b3ff" class="outline-4">
|
||||
<h4 id="org240b3ff"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org425d335" class="outline-4">
|
||||
<h4 id="org425d335"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgacce177" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5b5016" 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-orgd44674f" class="outline-4">
|
||||
<h4 id="orgd44674f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb63ee82" class="outline-4">
|
||||
<h4 id="orgb63ee82"><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-org998eb72" class="outline-3">
|
||||
<h3 id="org998eb72"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org3e4cfcf" class="outline-3">
|
||||
<h3 id="org3e4cfcf"><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-org1d7f394" class="outline-4">
|
||||
<h4 id="org1d7f394"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgecfe9d2" class="outline-4">
|
||||
<h4 id="orgecfe9d2"><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-org4eacfbf" class="outline-4">
|
||||
<h4 id="org4eacfbf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org64ccd19" class="outline-4">
|
||||
<h4 id="org64ccd19"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org42e02a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5ebb8e" 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-orga26698d" class="outline-4">
|
||||
<h4 id="orga26698d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org68be182" class="outline-4">
|
||||
<h4 id="org68be182"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:02</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>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:02 -->
|
||||
<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="#org326be76">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgaddd58f">2. Precision</a></li>
|
||||
<li><a href="#org13455f0">3. Range</a></li>
|
||||
<li><a href="#org235c431">4. Helper functions</a></li>
|
||||
<li><a href="#org075d951">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org595e288">2. Precision</a></li>
|
||||
<li><a href="#org8ac6290">3. Range</a></li>
|
||||
<li><a href="#org3e9d62f">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org326be76" class="outline-2">
|
||||
<h2 id="org326be76"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org075d951" class="outline-2">
|
||||
<h2 id="org075d951"><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="orge8af085" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b1be0c" 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-orgaddd58f" class="outline-2">
|
||||
<h2 id="orgaddd58f"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org595e288" class="outline-2">
|
||||
<h2 id="org595e288"><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-org13455f0" class="outline-2">
|
||||
<h2 id="org13455f0"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org8ac6290" class="outline-2">
|
||||
<h2 id="org8ac6290"><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-org235c431" class="outline-2">
|
||||
<h2 id="org235c431"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org3e9d62f" class="outline-2">
|
||||
<h2 id="org3e9d62f"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:02</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>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:02 -->
|
||||
<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="#org88260c7">1. Context</a>
|
||||
<li><a href="#org0cc9145">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5a0d1d5">1.1. Data structure</a></li>
|
||||
<li><a href="#org882a350">1.2. Access functions</a>
|
||||
<li><a href="#org4c3f233">1.1. Data structure</a></li>
|
||||
<li><a href="#org829b965">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6a5859">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2f492cc">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org42cce1c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org8cbdd5f">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6aa4f21">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org59d9af8">1.4. Test</a></li>
|
||||
<li><a href="#org8b58388">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge728ad9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88260c7" class="outline-2">
|
||||
<h2 id="org88260c7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0cc9145" class="outline-2">
|
||||
<h2 id="org0cc9145"><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-org5a0d1d5" class="outline-3">
|
||||
<h3 id="org5a0d1d5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4c3f233" class="outline-3">
|
||||
<h3 id="org4c3f233"><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-org882a350" class="outline-3">
|
||||
<h3 id="org882a350"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org829b965" class="outline-3">
|
||||
<h3 id="org829b965"><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-orgb6a5859" class="outline-4">
|
||||
<h4 id="orgb6a5859"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org42cce1c" class="outline-4">
|
||||
<h4 id="org42cce1c"><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-org2f492cc" class="outline-4">
|
||||
<h4 id="org2f492cc"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org8cbdd5f" class="outline-4">
|
||||
<h4 id="org8cbdd5f"><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-org6aa4f21" class="outline-3">
|
||||
<h3 id="org6aa4f21"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8b58388" class="outline-3">
|
||||
<h3 id="org8b58388"><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-org59d9af8" class="outline-3">
|
||||
<h3 id="org59d9af8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge728ad9" class="outline-3">
|
||||
<h3 id="orge728ad9"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:02</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>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,76 +346,76 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org32d6fa5">1. Headers</a></li>
|
||||
<li><a href="#org5667cd1">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org8310c36">1. Headers</a></li>
|
||||
<li><a href="#org68f9179">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org497a74f">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org7fbd1f9">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org51089b3">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org6a67968">2.1.2. API</a></li>
|
||||
<li><a href="#org752cecd">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc5e20c2">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org36b6e4b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org53c2299">2.1.2. API</a></li>
|
||||
<li><a href="#org720462d">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org39ba843">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org089aad7">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org7fa2714">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7d63d8">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org832d3f9">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgc2cdecf">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgec11434">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgb0700ea">2.1.9. Tests</a></li>
|
||||
<li><a href="#org74b40ca">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc945a9f">2.1.6. C sources</a></li>
|
||||
<li><a href="#org5ace91c">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga8a843c">2.1.8. Performance</a></li>
|
||||
<li><a href="#orge462592">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org202dd95">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orge99c98b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org113db45">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgc5401e9">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfb8f412">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf654cc6">3.1.2. API</a></li>
|
||||
<li><a href="#org7785f9d">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgdd5bef6">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org4334aec">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbae027c">3.1.2. API</a></li>
|
||||
<li><a href="#org74af35a">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org1324114">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5f003d">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org1b24ef6">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba0153c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb9c534c">3.1.6. C sources</a></li>
|
||||
<li><a href="#org71f37b9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org79c75ad">3.1.8. Performance</a></li>
|
||||
<li><a href="#org853216d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org595caa3">3.1.6. C sources</a></li>
|
||||
<li><a href="#org95b0bb0">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga260ae6">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeac1362">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org5987d99">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org9af8343">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgcd920e2">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org14d786e">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgad037b9">4.1.2. API</a></li>
|
||||
<li><a href="#org183b0dc">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org19dc6bd">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org135c76a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org3623c4d">4.1.2. API</a></li>
|
||||
<li><a href="#orgcba34b6">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgdaeff2e">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc13fc54">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org6f60107">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1401e77">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org54c0a9d">4.1.6. C source</a></li>
|
||||
<li><a href="#org3841f83">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfc976fb">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org6f9f690">4.1.9. Test</a></li>
|
||||
<li><a href="#org58729df">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6736786">4.1.6. C source</a></li>
|
||||
<li><a href="#org83d10c2">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc65cc5b">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org224e869">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d430e3">5. End of files</a></li>
|
||||
<li><a href="#orgad6265b">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32d6fa5" class="outline-2">
|
||||
<h2 id="org32d6fa5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org8310c36" class="outline-2">
|
||||
<h2 id="org8310c36"><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>
|
||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5667cd1" class="outline-2">
|
||||
<h2 id="org5667cd1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org68f9179" class="outline-2">
|
||||
<h2 id="org68f9179"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org497a74f" class="outline-3">
|
||||
<h3 id="org497a74f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org7fbd1f9" class="outline-3">
|
||||
<h3 id="org7fbd1f9"><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-org51089b3" class="outline-4">
|
||||
<h4 id="org51089b3"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org36b6e4b" class="outline-4">
|
||||
<h4 id="org36b6e4b"><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
|
||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a67968" class="outline-4">
|
||||
<h4 id="org6a67968"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org53c2299" class="outline-4">
|
||||
<h4 id="org53c2299"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7fa076f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1303df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org752cecd" class="outline-4">
|
||||
<h4 id="org752cecd"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org720462d" class="outline-4">
|
||||
<h4 id="org720462d"><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>
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5e20c2" class="outline-4">
|
||||
<h4 id="orgc5e20c2"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org39ba843" class="outline-4">
|
||||
<h4 id="org39ba843"><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
|
||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org089aad7" class="outline-5">
|
||||
<h5 id="org089aad7"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org7fa2714" class="outline-5">
|
||||
<h5 id="org7fa2714"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (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
|
||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7d63d8" class="outline-4">
|
||||
<h4 id="orga7d63d8"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org74b40ca" class="outline-4">
|
||||
<h4 id="org74b40ca"><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> (
|
||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org832d3f9" class="outline-4">
|
||||
<h4 id="org832d3f9"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc945a9f" class="outline-4">
|
||||
<h4 id="orgc945a9f"><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.
|
||||
@ -879,7 +879,7 @@ 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="org576a384"><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="org5669e0b"><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,
|
||||
@ -955,7 +955,7 @@ 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="org79b6e58"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org07bc9d7"><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>
|
||||
@ -1039,7 +1039,7 @@ 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="org87d4544"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb45090f"><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>
|
||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2cdecf" class="outline-4">
|
||||
<h4 id="orgc2cdecf"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org5ace91c" class="outline-4">
|
||||
<h4 id="org5ace91c"><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-orgec11434" class="outline-4">
|
||||
<h4 id="orgec11434"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga8a843c" class="outline-4">
|
||||
<h4 id="orga8a843c"><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
|
||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb0700ea" class="outline-4">
|
||||
<h4 id="orgb0700ea"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orge462592" class="outline-4">
|
||||
<h4 id="orge462592"><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
|
||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org202dd95" class="outline-2">
|
||||
<h2 id="org202dd95"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orge99c98b" class="outline-2">
|
||||
<h2 id="orge99c98b"><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-org113db45" class="outline-3">
|
||||
<h3 id="org113db45"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgc5401e9" class="outline-3">
|
||||
<h3 id="orgc5401e9"><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-orgfb8f412" class="outline-4">
|
||||
<h4 id="orgfb8f412"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org4334aec" class="outline-4">
|
||||
<h4 id="org4334aec"><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.
|
||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf654cc6" class="outline-4">
|
||||
<h4 id="orgf654cc6"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbae027c" class="outline-4">
|
||||
<h4 id="orgbae027c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org8849d3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61d5afd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7785f9d" class="outline-4">
|
||||
<h4 id="org7785f9d"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org74af35a" class="outline-4">
|
||||
<h4 id="org74af35a"><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>
|
||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd5bef6" class="outline-4">
|
||||
<h4 id="orgdd5bef6"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1324114" class="outline-4">
|
||||
<h4 id="org1324114"><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
|
||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5f003d" class="outline-5">
|
||||
<h5 id="orgb5f003d"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org1b24ef6" class="outline-5">
|
||||
<h5 id="org1b24ef6"><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
|
||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba0153c" class="outline-4">
|
||||
<h4 id="orgba0153c"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org853216d" class="outline-4">
|
||||
<h4 id="org853216d"><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> (
|
||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9c534c" class="outline-4">
|
||||
<h4 id="orgb9c534c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org595caa3" class="outline-4">
|
||||
<h4 id="org595caa3"><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>(
|
||||
@ -3214,7 +3214,7 @@ 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="orgcc8ae54"><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="org6d5b0f9"><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,
|
||||
@ -3298,7 +3298,7 @@ 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="orgd793caf"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org83b4f54"><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>
|
||||
@ -3390,7 +3390,7 @@ 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="orgaac2ead"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org328c849"><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>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71f37b9" class="outline-4">
|
||||
<h4 id="org71f37b9"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org95b0bb0" class="outline-4">
|
||||
<h4 id="org95b0bb0"><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-org79c75ad" class="outline-4">
|
||||
<h4 id="org79c75ad"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga260ae6" class="outline-4">
|
||||
<h4 id="orga260ae6"><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
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeac1362" class="outline-2">
|
||||
<h2 id="orgeac1362"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org5987d99" class="outline-2">
|
||||
<h2 id="org5987d99"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9af8343" class="outline-3">
|
||||
<h3 id="org9af8343"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgcd920e2" class="outline-3">
|
||||
<h3 id="orgcd920e2"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14d786e" class="outline-4">
|
||||
<h4 id="org14d786e"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org135c76a" class="outline-4">
|
||||
<h4 id="org135c76a"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad037b9" class="outline-4">
|
||||
<h4 id="orgad037b9"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org3623c4d" class="outline-4">
|
||||
<h4 id="org3623c4d"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgbc28d01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91022e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org183b0dc" class="outline-4">
|
||||
<h4 id="org183b0dc"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcba34b6" class="outline-4">
|
||||
<h4 id="orgcba34b6"><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>
|
||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19dc6bd" class="outline-4">
|
||||
<h4 id="org19dc6bd"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgdaeff2e" class="outline-4">
|
||||
<h4 id="orgdaeff2e"><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
|
||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc13fc54" class="outline-5">
|
||||
<h5 id="orgc13fc54"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org6f60107" class="outline-5">
|
||||
<h5 id="org6f60107"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1401e77" class="outline-4">
|
||||
<h4 id="org1401e77"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org58729df" class="outline-4">
|
||||
<h4 id="org58729df"><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_sm_splitting</span> (
|
||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c0a9d" class="outline-4">
|
||||
<h4 id="org54c0a9d"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-org6736786" class="outline-4">
|
||||
<h4 id="org6736786"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org7c5dc6b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgbf50b14"><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>
|
||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3841f83" class="outline-4">
|
||||
<h4 id="org3841f83"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org83d10c2" class="outline-4">
|
||||
<h4 id="org83d10c2"><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-orgfc976fb" class="outline-4">
|
||||
<h4 id="orgfc976fb"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgc65cc5b" class="outline-4">
|
||||
<h4 id="orgc65cc5b"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f9f690" class="outline-4">
|
||||
<h4 id="org6f9f690"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-org224e869" class="outline-4">
|
||||
<h4 id="org224e869"><span class="section-number-4">4.1.9</span> Test</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>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org0d430e3" class="outline-2">
|
||||
<h2 id="org0d430e3"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-orgad6265b" class="outline-2">
|
||||
<h2 id="orgad6265b"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<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);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -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="#orgeb0cc46">1. CHBrClF</a>
|
||||
<li><a href="#org5732d38">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org2491022">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb65ec96">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org16036ea">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga4558f2">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9382d86">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5d41322">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga7c348c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org34a1dc9">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92a8b42">2. N2</a>
|
||||
<li><a href="#orga5ecbae">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org7dbfbf6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7d2df5c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2838572">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org2be90d9">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org789abeb">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga272ba7">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb0cc46" class="outline-2">
|
||||
<h2 id="orgeb0cc46"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org5732d38" class="outline-2">
|
||||
<h2 id="org5732d38"><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-org2491022" class="outline-3">
|
||||
<h3 id="org2491022"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9382d86" class="outline-3">
|
||||
<h3 id="org9382d86"><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-orgb65ec96" class="outline-3">
|
||||
<h3 id="orgb65ec96"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org5d41322" class="outline-3">
|
||||
<h3 id="org5d41322"><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-org16036ea" class="outline-3">
|
||||
<h3 id="org16036ea"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga7c348c" class="outline-3">
|
||||
<h3 id="orga7c348c"><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-orga4558f2" class="outline-3">
|
||||
<h3 id="orga4558f2"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org34a1dc9" class="outline-3">
|
||||
<h3 id="org34a1dc9"><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-org92a8b42" class="outline-2">
|
||||
<h2 id="org92a8b42"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orga5ecbae" class="outline-2">
|
||||
<h2 id="orga5ecbae"><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-org7dbfbf6" class="outline-3">
|
||||
<h3 id="org7dbfbf6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2be90d9" class="outline-3">
|
||||
<h3 id="org2be90d9"><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-org7d2df5c" class="outline-3">
|
||||
<h3 id="org7d2df5c"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org789abeb" class="outline-3">
|
||||
<h3 id="org789abeb"><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-org2838572" class="outline-3">
|
||||
<h3 id="org2838572"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orga272ba7" class="outline-3">
|
||||
<h3 id="orga272ba7"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -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="#org547e05e">1. Local functions</a>
|
||||
<li><a href="#org165c9b8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc3f654">1.1. Open file</a></li>
|
||||
<li><a href="#org6ab96f8">1.2. Electron</a></li>
|
||||
<li><a href="#org40cd91a">1.3. Nucleus</a>
|
||||
<li><a href="#org6e72c89">1.1. Open file</a></li>
|
||||
<li><a href="#orgbb880d4">1.2. Electron</a></li>
|
||||
<li><a href="#org4f9d001">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org8c4938c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org47c8d32">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb4c3bd0">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org06c6dd0">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd455233">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org5d7f2d0">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb0ca3f">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org4661311">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org06474a6">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga72e1d8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5f7a6ab">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4ac9921">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge0d16c5">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgd6dc231">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga175a16">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgfcd4022">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgff3912a">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org278ecfc">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org1a693ef">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4314c54">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org26d8da2">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org3f67330">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org694080c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org108bc92">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd0bb4c5">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgbf4dfba">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5053ba4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgce68f12">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4664558">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgdeecbd0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org498ad50">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga0eb895">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org3c9b6b6">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgcd6ce35">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga490849">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga080157">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b448de">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org8eb8da3">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org9a0c9fc">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org7a93606">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org25d8bdd">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge83da0e">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d09540">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org19a9290">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfdcc870">2. Read everything</a></li>
|
||||
<li><a href="#orgcf10965">3. Test</a>
|
||||
<li><a href="#orgb201dbb">2. Read everything</a></li>
|
||||
<li><a href="#org3064fcd">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org97104b2">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgddadd64">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgea3c4a5">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org1879ccd">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org5f03784">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgcf8873e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6754930">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgbead10d">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-org547e05e" class="outline-2">
|
||||
<h2 id="org547e05e"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org165c9b8" class="outline-2">
|
||||
<h2 id="org165c9b8"><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-orgcc3f654" class="outline-3">
|
||||
<h3 id="orgcc3f654"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org6e72c89" class="outline-3">
|
||||
<h3 id="org6e72c89"><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-org6ab96f8" class="outline-3">
|
||||
<h3 id="org6ab96f8"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgbb880d4" class="outline-3">
|
||||
<h3 id="orgbb880d4"><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-org40cd91a" class="outline-3">
|
||||
<h3 id="org40cd91a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org4f9d001" class="outline-3">
|
||||
<h3 id="org4f9d001"><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-org8c4938c" class="outline-4">
|
||||
<h4 id="org8c4938c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org06c6dd0" class="outline-4">
|
||||
<h4 id="org06c6dd0"><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-org47c8d32" class="outline-4">
|
||||
<h4 id="org47c8d32"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgd455233" class="outline-4">
|
||||
<h4 id="orgd455233"><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-orgb4c3bd0" class="outline-4">
|
||||
<h4 id="orgb4c3bd0"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org5d7f2d0" class="outline-4">
|
||||
<h4 id="org5d7f2d0"><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-orgcb0ca3f" class="outline-3">
|
||||
<h3 id="orgcb0ca3f"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org4661311" class="outline-3">
|
||||
<h3 id="org4661311"><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-org06474a6" class="outline-4">
|
||||
<h4 id="org06474a6"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org694080c" class="outline-4">
|
||||
<h4 id="org694080c"><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-orga72e1d8" class="outline-4">
|
||||
<h4 id="orga72e1d8"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org108bc92" class="outline-4">
|
||||
<h4 id="org108bc92"><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-org5f7a6ab" class="outline-4">
|
||||
<h4 id="org5f7a6ab"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgd0bb4c5" class="outline-4">
|
||||
<h4 id="orgd0bb4c5"><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-org4ac9921" class="outline-4">
|
||||
<h4 id="org4ac9921"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgbf4dfba" class="outline-4">
|
||||
<h4 id="orgbf4dfba"><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-orge0d16c5" class="outline-4">
|
||||
<h4 id="orge0d16c5"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org5053ba4" class="outline-4">
|
||||
<h4 id="org5053ba4"><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-orgd6dc231" class="outline-4">
|
||||
<h4 id="orgd6dc231"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgce68f12" class="outline-4">
|
||||
<h4 id="orgce68f12"><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-orga175a16" class="outline-4">
|
||||
<h4 id="orga175a16"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org4664558" class="outline-4">
|
||||
<h4 id="org4664558"><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-orgfcd4022" class="outline-4">
|
||||
<h4 id="orgfcd4022"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgdeecbd0" class="outline-4">
|
||||
<h4 id="orgdeecbd0"><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-orgff3912a" class="outline-4">
|
||||
<h4 id="orgff3912a"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org498ad50" class="outline-4">
|
||||
<h4 id="org498ad50"><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-org278ecfc" class="outline-4">
|
||||
<h4 id="org278ecfc"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga0eb895" class="outline-4">
|
||||
<h4 id="orga0eb895"><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-org1a693ef" class="outline-4">
|
||||
<h4 id="org1a693ef"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org3c9b6b6" class="outline-4">
|
||||
<h4 id="org3c9b6b6"><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-org4314c54" class="outline-4">
|
||||
<h4 id="org4314c54"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgcd6ce35" class="outline-4">
|
||||
<h4 id="orgcd6ce35"><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-org26d8da2" class="outline-4">
|
||||
<h4 id="org26d8da2"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orga490849" class="outline-4">
|
||||
<h4 id="orga490849"><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-org3f67330" class="outline-4">
|
||||
<h4 id="org3f67330"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orga080157" class="outline-4">
|
||||
<h4 id="orga080157"><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-org8b448de" class="outline-3">
|
||||
<h3 id="org8b448de"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org8eb8da3" class="outline-3">
|
||||
<h3 id="org8eb8da3"><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-org9a0c9fc" class="outline-4">
|
||||
<h4 id="org9a0c9fc"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org25d8bdd" class="outline-4">
|
||||
<h4 id="org25d8bdd"><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-org7a93606" class="outline-4">
|
||||
<h4 id="org7a93606"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge83da0e" class="outline-4">
|
||||
<h4 id="orge83da0e"><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-org6d09540" class="outline-3">
|
||||
<h3 id="org6d09540"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org19a9290" class="outline-3">
|
||||
<h3 id="org19a9290"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfdcc870" class="outline-2">
|
||||
<h2 id="orgfdcc870"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgb201dbb" class="outline-2">
|
||||
<h2 id="orgb201dbb"><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-orgcf10965" class="outline-2">
|
||||
<h2 id="orgcf10965"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org3064fcd" class="outline-2">
|
||||
<h2 id="org3064fcd"><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-org97104b2" class="outline-4">
|
||||
<h4 id="org97104b2"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org5f03784" class="outline-4">
|
||||
<h4 id="org5f03784"><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-orgddadd64" class="outline-4">
|
||||
<h4 id="orgddadd64"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgcf8873e" class="outline-4">
|
||||
<h4 id="orgcf8873e"><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-orgea3c4a5" class="outline-4">
|
||||
<h4 id="orgea3c4a5"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org6754930" class="outline-4">
|
||||
<h4 id="org6754930"><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-org1879ccd" class="outline-4">
|
||||
<h4 id="org1879ccd"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgbead10d" class="outline-4">
|
||||
<h4 id="orgbead10d"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-02 Thu 10:12 -->
|
||||
<!-- 2023-03-09 Thu 10:02 -->
|
||||
<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="#org1e2e626">1. Verificarlo probes</a>
|
||||
<li><a href="#org12cbf11">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org55a1647">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9ec43a3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org515e734">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9d20ce9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3e00f1a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf280399">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgade2de8">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga5c6b97">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd11f2c2">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org05f4662">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="#org9b5c7e3">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org5802f6f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e2e626" class="outline-2">
|
||||
<h2 id="org1e2e626"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org12cbf11" class="outline-2">
|
||||
<h2 id="org12cbf11"><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-org55a1647" class="outline-3">
|
||||
<h3 id="org55a1647"><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-orgf280399" class="outline-3">
|
||||
<h3 id="orgf280399"><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-org9ec43a3" class="outline-3">
|
||||
<h3 id="org9ec43a3"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgade2de8" class="outline-3">
|
||||
<h3 id="orgade2de8"><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-org515e734" class="outline-3">
|
||||
<h3 id="org515e734"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orga5c6b97" class="outline-3">
|
||||
<h3 id="orga5c6b97"><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-org9d20ce9" class="outline-3">
|
||||
<h3 id="org9d20ce9"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgd11f2c2" class="outline-3">
|
||||
<h3 id="orgd11f2c2"><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-org3e00f1a" class="outline-3">
|
||||
<h3 id="org3e00f1a"><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-org05f4662" class="outline-3">
|
||||
<h3 id="org05f4662"><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-org9b5c7e3" class="outline-2">
|
||||
<h2 id="org9b5c7e3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org5802f6f" class="outline-2">
|
||||
<h2 id="org5802f6f"><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: 2023-03-02 Thu 10:12</p>
|
||||
<p class="date">Created: 2023-03-09 Thu 10:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user