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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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<!-- 2024-02-23 Fri 15:38 -->
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<!-- 2024-02-23 Fri 23:19 -->
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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: 2024-02-23 Fri 15:38</p>
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||||
<p class="date">Created: 2024-02-23 Fri 23:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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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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<!-- 2024-02-23 Fri 15:38 -->
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<!-- 2024-02-23 Fri 23:19 -->
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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="#orgdf9d9b3">1. Installing QMCkl</a>
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||||
<li><a href="#orgd9c7cf6">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org56df099">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgd7a523d">1.2. Installing from the source repository (for developers)</a></li>
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||||
<li><a href="#orged463b1">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org184c827">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="#orgc5da7a5">2. Using QMCkl</a></li>
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||||
<li><a href="#orge5d22c8">3. Developing in QMCkl</a>
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||||
<li><a href="#org6ed3601">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc13467c">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org304960b">3.1. Literate programming</a></li>
|
||||
<li><a href="#org77a08db">3.2. Source code editing</a></li>
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||||
<li><a href="#org00157c4">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org1f8ee17">3.4. Coding rules</a></li>
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<li><a href="#org7286f10">3.5. Design of the library</a></li>
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<li><a href="#org1aa80c5">3.6. Naming conventions</a></li>
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<li><a href="#org90f874c">3.7. Application programming interface</a></li>
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<li><a href="#orge7c8117">3.8. Global state</a></li>
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||||
<li><a href="#orgf036bb1">3.9. Headers</a></li>
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||||
<li><a href="#orgb28beb5">3.10. Low-level functions</a></li>
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||||
<li><a href="#org13a01b7">3.11. High-level functions</a></li>
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||||
<li><a href="#orga097c1b">3.12. Numerical precision</a></li>
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<li><a href="#orgb6ca4ae">3.13. Algorithms</a></li>
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||||
<li><a href="#orgd434336">3.1. Literate programming</a></li>
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||||
<li><a href="#org770803d">3.2. Source code editing</a></li>
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||||
<li><a href="#orgcc16b4b">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgb6bf9e3">3.4. Coding rules</a></li>
|
||||
<li><a href="#orge2c055f">3.5. Design of the library</a></li>
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||||
<li><a href="#org18a3b2b">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgf519e97">3.7. Application programming interface</a></li>
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||||
<li><a href="#org3120715">3.8. Global state</a></li>
|
||||
<li><a href="#orgda2dc15">3.9. Headers</a></li>
|
||||
<li><a href="#org982b13f">3.10. Low-level functions</a></li>
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||||
<li><a href="#org9fa316e">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgd3aa566">3.12. Numerical precision</a></li>
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<li><a href="#org4e4cd35">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-orgdf9d9b3" class="outline-2">
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||||
<h2 id="orgdf9d9b3"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgd9c7cf6" class="outline-2">
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||||
<h2 id="orgd9c7cf6"><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-org56df099" class="outline-3">
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<h3 id="org56df099"><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-orged463b1" class="outline-3">
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<h3 id="orged463b1"><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-orgd7a523d" class="outline-3">
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<h3 id="orgd7a523d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org184c827" class="outline-3">
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||||
<h3 id="org184c827"><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-orgc5da7a5" class="outline-2">
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<h2 id="orgc5da7a5"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org6ed3601" class="outline-2">
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<h2 id="org6ed3601"><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-orge5d22c8" class="outline-2">
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<h2 id="orge5d22c8"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc13467c" class="outline-2">
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<h2 id="orgc13467c"><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-org304960b" class="outline-3">
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<h3 id="org304960b"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgd434336" class="outline-3">
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<h3 id="orgd434336"><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-org77a08db" class="outline-3">
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<h3 id="org77a08db"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org770803d" class="outline-3">
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<h3 id="org770803d"><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-org00157c4" class="outline-3">
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<h3 id="org00157c4"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgcc16b4b" class="outline-3">
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<h3 id="orgcc16b4b"><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-org1f8ee17" class="outline-3">
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<h3 id="org1f8ee17"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgb6bf9e3" class="outline-3">
|
||||
<h3 id="orgb6bf9e3"><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-org7286f10" class="outline-3">
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||||
<h3 id="org7286f10"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orge2c055f" class="outline-3">
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||||
<h3 id="orge2c055f"><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>
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||||
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-org1aa80c5" class="outline-3">
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||||
<h3 id="org1aa80c5"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org18a3b2b" class="outline-3">
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||||
<h3 id="org18a3b2b"><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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||||
<div id="outline-container-org90f874c" class="outline-3">
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||||
<h3 id="org90f874c"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgf519e97" class="outline-3">
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||||
<h3 id="orgf519e97"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orge7c8117" class="outline-3">
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||||
<h3 id="orge7c8117"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org3120715" class="outline-3">
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||||
<h3 id="org3120715"><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
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||||
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="org5a89a50">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org2231ca4">=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-orgf036bb1" class="outline-3">
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||||
<h3 id="orgf036bb1"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgda2dc15" class="outline-3">
|
||||
<h3 id="orgda2dc15"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28beb5" class="outline-3">
|
||||
<h3 id="orgb28beb5"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org982b13f" class="outline-3">
|
||||
<h3 id="org982b13f"><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="#org5a89a50"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org2231ca4"><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-org13a01b7" class="outline-3">
|
||||
<h3 id="org13a01b7"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org9fa316e" class="outline-3">
|
||||
<h3 id="org9fa316e"><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-orga097c1b" class="outline-3">
|
||||
<h3 id="orga097c1b"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgd3aa566" class="outline-3">
|
||||
<h3 id="orgd3aa566"><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="#org5a89a50"><code>context</code></a> variable.
|
||||
specified in the <a href="#org2231ca4"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6ca4ae" class="outline-3">
|
||||
<h3 id="orgb6ca4ae"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org4e4cd35" class="outline-3">
|
||||
<h3 id="org4e4cd35"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbb4103b">1. Introduction</a></li>
|
||||
<li><a href="#orgf6f2ffd">2. Context</a>
|
||||
<li><a href="#org52c109f">1. Introduction</a></li>
|
||||
<li><a href="#orgb732351">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge5424aa">2.1. Constant data</a>
|
||||
<li><a href="#org15d8ce0">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfd92a4">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org2096201">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org77a85e9">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0a21d42">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd5c3104">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org48764eb">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87a7ece">2.1.2. Access functions</a>
|
||||
<li><a href="#org4a776eb">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8d098c7">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org9842e2f">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf0d5fa0">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org784c1d2">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef86ca2">2.2. Computed data</a>
|
||||
<li><a href="#org32dfe9e">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org7cf4bde">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgec6434b">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2590583">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgce513b6">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org48e989a">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgeafe9a9">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga5a6e5f">3. Radial part</a>
|
||||
<li><a href="#org9bfdc7f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdbf6c10">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org3975561">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3d250c2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgbdea7d2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org90dbed5">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd521b2b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6078fc2">4. Polynomial part</a>
|
||||
<li><a href="#org89cac1b">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0c6edc1">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgce6f4fb">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org9f41541">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8fdd4c6">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe4ace2">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org5493a8d">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orge1ad9b8">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org5380285">5.2. Values only</a>
|
||||
<li><a href="#org80265b1">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org03746db">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge8afff6">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb68f33a">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org371cf88">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgdb95f59">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgdca2cab">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf5edae7">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69f8aa1">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orga0bef5e">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org87c6c53">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org8fd2cdc">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org4f76bfa">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgafaf107">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgb8a2dc6">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org76814f2">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb4103b" class="outline-2">
|
||||
<h2 id="orgbb4103b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org52c109f" class="outline-2">
|
||||
<h2 id="org52c109f"><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
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6f2ffd" class="outline-2">
|
||||
<h2 id="orgf6f2ffd"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgb732351" class="outline-2">
|
||||
<h2 id="orgb732351"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge5424aa" class="outline-3">
|
||||
<h3 id="orge5424aa"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org15d8ce0" class="outline-3">
|
||||
<h3 id="org15d8ce0"><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="org856b0d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf87cf4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orga1f620a"><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="org7c3af8d"><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>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgd2e0d4d"><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="orgd86fc65"><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>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfd92a4" class="outline-4">
|
||||
<h4 id="orgdfd92a4"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org2096201" class="outline-4">
|
||||
<h4 id="org2096201"><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="#orgf6f2ffd">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb732351">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77a85e9" class="outline-5">
|
||||
<h5 id="org77a85e9"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd5c3104" class="outline-5">
|
||||
<h5 id="orgd5c3104"><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
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a21d42" class="outline-5">
|
||||
<h5 id="org0a21d42"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org48764eb" class="outline-5">
|
||||
<h5 id="org48764eb"><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>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a7ece" class="outline-4">
|
||||
<h4 id="org87a7ece"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org4a776eb" class="outline-4">
|
||||
<h4 id="org4a776eb"><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="#orgf6f2ffd">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb732351">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d098c7" class="outline-5">
|
||||
<h5 id="org8d098c7"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf0d5fa0" class="outline-5">
|
||||
<h5 id="orgf0d5fa0"><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>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9842e2f" class="outline-5">
|
||||
<h5 id="org9842e2f"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org784c1d2" class="outline-5">
|
||||
<h5 id="org784c1d2"><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>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef86ca2" class="outline-3">
|
||||
<h3 id="orgef86ca2"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org32dfe9e" class="outline-3">
|
||||
<h3 id="org32dfe9e"><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:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cf4bde" class="outline-4">
|
||||
<h4 id="org7cf4bde"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgce513b6" class="outline-4">
|
||||
<h4 id="orgce513b6"><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
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec6434b" class="outline-4">
|
||||
<h4 id="orgec6434b"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org48e989a" class="outline-4">
|
||||
<h4 id="org48e989a"><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:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2590583" class="outline-4">
|
||||
<h4 id="org2590583"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgeafe9a9" class="outline-4">
|
||||
<h4 id="orgeafe9a9"><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>
|
||||
@ -1556,7 +1556,7 @@ 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="#org3975561">3.2</a>.
|
||||
See section <a href="#org90dbed5">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org3975561">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org3d250c2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgd521b2b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org3d250c2">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="#orgfe4ace2">5</a>.
|
||||
See section <a href="#org5493a8d">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ 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="#orgfe4ace2">5</a>.
|
||||
the current coordinates. See section <a href="#org5493a8d">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5a6e5f" class="outline-2">
|
||||
<h2 id="orga5a6e5f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org9bfdc7f" class="outline-2">
|
||||
<h2 id="org9bfdc7f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdbf6c10" class="outline-3">
|
||||
<h3 id="orgdbf6c10"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgbdea7d2" class="outline-3">
|
||||
<h3 id="orgbdea7d2"><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
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3975561" class="outline-3">
|
||||
<h3 id="org3975561"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org90dbed5" class="outline-3">
|
||||
<h3 id="org90dbed5"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org0a69009" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org461451e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d250c2" class="outline-3">
|
||||
<h3 id="org3d250c2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgd521b2b" class="outline-3">
|
||||
<h3 id="orgd521b2b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orga7d8814" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgede375c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6078fc2" class="outline-2">
|
||||
<h2 id="org6078fc2"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org89cac1b" class="outline-2">
|
||||
<h2 id="org89cac1b"><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
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c6edc1" class="outline-3">
|
||||
<h3 id="org0c6edc1"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org9f41541" class="outline-3">
|
||||
<h3 id="org9f41541"><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>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org8d9e10a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5d43af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce6f4fb" class="outline-3">
|
||||
<h3 id="orgce6f4fb"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8fdd4c6" class="outline-3">
|
||||
<h3 id="org8fdd4c6"><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 \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org463f555" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2ade11e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3242,12 +3242,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe4ace2" class="outline-2">
|
||||
<h2 id="orgfe4ace2"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org5493a8d" class="outline-2">
|
||||
<h2 id="org5493a8d"><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-orge1ad9b8" class="outline-3">
|
||||
<h3 id="orge1ad9b8"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org80265b1" class="outline-3">
|
||||
<h3 id="org80265b1"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3413,14 +3413,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5380285" class="outline-3">
|
||||
<h3 id="org5380285"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org03746db" class="outline-3">
|
||||
<h3 id="org03746db"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orge8afff6" class="outline-4">
|
||||
<h4 id="orge8afff6"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgdb95f59" class="outline-4">
|
||||
<h4 id="orgdb95f59"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgea8c70b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b901a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3660,10 +3660,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb68f33a" class="outline-4">
|
||||
<h4 id="orgb68f33a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgdca2cab" class="outline-4">
|
||||
<h4 id="orgdca2cab"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org598174e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ff63bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3821,8 +3821,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org371cf88" class="outline-4">
|
||||
<h4 id="org371cf88"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf5edae7" class="outline-4">
|
||||
<h4 id="orgf5edae7"><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_value_doc</span> (
|
||||
@ -3871,14 +3871,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69f8aa1" class="outline-3">
|
||||
<h3 id="org69f8aa1"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orga0bef5e" class="outline-3">
|
||||
<h3 id="orga0bef5e"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-org87c6c53" class="outline-4">
|
||||
<h4 id="org87c6c53"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgafaf107" class="outline-4">
|
||||
<h4 id="orgafaf107"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org1fda203" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1bf835" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4146,10 +4146,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd2cdc" class="outline-4">
|
||||
<h4 id="org8fd2cdc"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb8a2dc6" class="outline-4">
|
||||
<h4 id="orgb8a2dc6"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org4b72a73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45c61cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4308,8 +4308,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4f76bfa" class="outline-4">
|
||||
<h4 id="org4f76bfa"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org76814f2" class="outline-4">
|
||||
<h4 id="org76814f2"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<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> (
|
||||
@ -4361,7 +4361,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0b15b5d">-</a></li>
|
||||
<li><a href="#orga15f6a0">1. Data types</a>
|
||||
<li><a href="#org1756e2b">-</a></li>
|
||||
<li><a href="#org170c3bc">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc49a82">1.1. Vector</a></li>
|
||||
<li><a href="#orgcb03de9">1.2. Matrix</a></li>
|
||||
<li><a href="#org82c4550">1.3. Tensor</a></li>
|
||||
<li><a href="#orge49c6f6">1.4. Reshaping</a>
|
||||
<li><a href="#org6c058a3">1.1. Vector</a></li>
|
||||
<li><a href="#orgd12c768">1.2. Matrix</a></li>
|
||||
<li><a href="#orga6563b1">1.3. Tensor</a></li>
|
||||
<li><a href="#orgec69cb1">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orga8014d1">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org62a2a41">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org779973d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org7b55bfb">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5e03a38">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgdd51201">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org1cab9db">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgcecef54">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org63a4c0d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orga0dee5f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge3d3edd">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgbb76240">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org194a63b">1.5. Access macros</a></li>
|
||||
<li><a href="#org916f74b">1.6. Set all elements</a>
|
||||
<li><a href="#orge99e032">1.5. Access macros</a></li>
|
||||
<li><a href="#org81471bd">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgb97ff5f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org522dde5">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf817cf1">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgb0884a9">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgad32215">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org4e53c05">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9948511">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgba34f3e">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org2da4652">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org8add18e">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0dc2996">2. Matrix operations</a>
|
||||
<li><a href="#org6fc8e32">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org70c6d3b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4f271c3">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc6c7a5e">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgcc47ef8">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgd7c585e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org1c813c3">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgcf2576c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org95c403f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4c143c2">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6e01ad3">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org21c8b24">2.5.1. C interface</a></li>
|
||||
<li><a href="#org9039813">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc093763">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgc7fb4f3">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dc91fb">3. Utilities</a></li>
|
||||
<li><a href="#org999f0e4">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b15b5d" class="outline-2">
|
||||
<h2 id="org0b15b5d">-</h2>
|
||||
<div class="outline-text-2" id="text-org0b15b5d">
|
||||
<div id="outline-container-org1756e2b" class="outline-2">
|
||||
<h2 id="org1756e2b">-</h2>
|
||||
<div class="outline-text-2" id="text-org1756e2b">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga15f6a0" class="outline-2">
|
||||
<h2 id="orga15f6a0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org170c3bc" class="outline-2">
|
||||
<h2 id="org170c3bc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgdc49a82" class="outline-3">
|
||||
<h3 id="orgdc49a82"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org6c058a3" class="outline-3">
|
||||
<h3 id="org6c058a3"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb03de9" class="outline-3">
|
||||
<h3 id="orgcb03de9"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgd12c768" class="outline-3">
|
||||
<h3 id="orgd12c768"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82c4550" class="outline-3">
|
||||
<h3 id="org82c4550"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga6563b1" class="outline-3">
|
||||
<h3 id="orga6563b1"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge49c6f6" class="outline-3">
|
||||
<h3 id="orge49c6f6"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgec69cb1" class="outline-3">
|
||||
<h3 id="orgec69cb1"><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-orga8014d1" class="outline-4">
|
||||
<h4 id="orga8014d1"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org1cab9db" class="outline-4">
|
||||
<h4 id="org1cab9db"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a2a41" class="outline-4">
|
||||
<h4 id="org62a2a41"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgcecef54" class="outline-4">
|
||||
<h4 id="orgcecef54"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org779973d" class="outline-4">
|
||||
<h4 id="org779973d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org63a4c0d" class="outline-4">
|
||||
<h4 id="org63a4c0d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b55bfb" class="outline-4">
|
||||
<h4 id="org7b55bfb"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orga0dee5f" class="outline-4">
|
||||
<h4 id="orga0dee5f"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e03a38" class="outline-4">
|
||||
<h4 id="org5e03a38"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orge3d3edd" class="outline-4">
|
||||
<h4 id="orge3d3edd"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd51201" class="outline-4">
|
||||
<h4 id="orgdd51201"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgbb76240" class="outline-4">
|
||||
<h4 id="orgbb76240"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org194a63b" class="outline-3">
|
||||
<h3 id="org194a63b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orge99e032" class="outline-3">
|
||||
<h3 id="orge99e032"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org916f74b" class="outline-3">
|
||||
<h3 id="org916f74b"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org81471bd" class="outline-3">
|
||||
<h3 id="org81471bd"><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-orgb97ff5f" class="outline-4">
|
||||
<h4 id="orgb97ff5f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgb0884a9" class="outline-4">
|
||||
<h4 id="orgb0884a9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org522dde5" class="outline-4">
|
||||
<h4 id="org522dde5"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgad32215" class="outline-4">
|
||||
<h4 id="orgad32215"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf817cf1" class="outline-4">
|
||||
<h4 id="orgf817cf1"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org4e53c05" class="outline-4">
|
||||
<h4 id="org4e53c05"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9948511" class="outline-3">
|
||||
<h3 id="org9948511"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org2da4652" class="outline-3">
|
||||
<h3 id="org2da4652"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba34f3e" class="outline-3">
|
||||
<h3 id="orgba34f3e"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org8add18e" class="outline-3">
|
||||
<h3 id="org8add18e"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dc2996" class="outline-2">
|
||||
<h2 id="org0dc2996"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org6fc8e32" class="outline-2">
|
||||
<h2 id="org6fc8e32"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org70c6d3b" class="outline-3">
|
||||
<h3 id="org70c6d3b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org1c813c3" class="outline-3">
|
||||
<h3 id="org1c813c3"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org9b1648a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbef5384" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f271c3" class="outline-3">
|
||||
<h3 id="org4f271c3"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgcf2576c" class="outline-3">
|
||||
<h3 id="orgcf2576c"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="orgb412ffb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb28216" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6c7a5e" class="outline-3">
|
||||
<h3 id="orgc6c7a5e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org95c403f" class="outline-3">
|
||||
<h3 id="org95c403f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org275b2bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3a0592" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc47ef8" class="outline-3">
|
||||
<h3 id="orgcc47ef8"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org4c143c2" class="outline-3">
|
||||
<h3 id="org4c143c2"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org197e46c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78c8e67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7c585e" class="outline-3">
|
||||
<h3 id="orgd7c585e"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org6e01ad3" class="outline-3">
|
||||
<h3 id="org6e01ad3"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgf1a2eaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc72f01a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21c8b24" class="outline-4">
|
||||
<h4 id="org21c8b24"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org9039813" class="outline-4">
|
||||
<h4 id="org9039813"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc093763" class="outline-3">
|
||||
<h3 id="orgc093763"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc7fb4f3" class="outline-3">
|
||||
<h3 id="orgc7fb4f3"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dc91fb" class="outline-2">
|
||||
<h2 id="org1dc91fb"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org999f0e4" class="outline-2">
|
||||
<h2 id="org999f0e4"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org1e03eb0">1. Context handling</a>
|
||||
<li><a href="#orgbc95d5b">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org24274ea">1.1. Data structure</a></li>
|
||||
<li><a href="#org78a7ac0">1.2. Creation</a></li>
|
||||
<li><a href="#org4101e42">1.3. Locking</a></li>
|
||||
<li><a href="#orgd2f24dd">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5600a1d">1.5. Destroy</a></li>
|
||||
<li><a href="#orge367dda">1.1. Data structure</a></li>
|
||||
<li><a href="#org2ee2b34">1.2. Creation</a></li>
|
||||
<li><a href="#orga8272eb">1.3. Locking</a></li>
|
||||
<li><a href="#org3fd7f69">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0fce01b">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e03eb0" class="outline-2">
|
||||
<h2 id="org1e03eb0"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgbc95d5b" class="outline-2">
|
||||
<h2 id="orgbc95d5b"><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="orgff49945"><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="org874e32a"><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-org24274ea" class="outline-3">
|
||||
<h3 id="org24274ea"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge367dda" class="outline-3">
|
||||
<h3 id="orge367dda"><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="#org78a7ac0"><code>qmckl_context_create</code></a> <a href="#org5600a1d"><code>qmckl_context_destroy</code></a> and <a href="#orgd2f24dd"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org2ee2b34"><code>qmckl_context_create</code></a> <a href="#org0fce01b"><code>qmckl_context_destroy</code></a> and <a href="#org3fd7f69"><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-org78a7ac0" class="outline-3">
|
||||
<h3 id="org78a7ac0"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2ee2b34" class="outline-3">
|
||||
<h3 id="org2ee2b34"><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-org4101e42" class="outline-3">
|
||||
<h3 id="org4101e42"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga8272eb" class="outline-3">
|
||||
<h3 id="orga8272eb"><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-orgd2f24dd" class="outline-3">
|
||||
<h3 id="orgd2f24dd"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org3fd7f69" class="outline-3">
|
||||
<h3 id="org3fd7f69"><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-org5600a1d" class="outline-3">
|
||||
<h3 id="org5600a1d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org0fce01b" class="outline-3">
|
||||
<h3 id="org0fce01b"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org2759da8">1. Context</a>
|
||||
<li><a href="#orgf401ad5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6dc48c4">1.1. Data structure</a></li>
|
||||
<li><a href="#org62d1536">1.2. Access functions</a></li>
|
||||
<li><a href="#org5fb3053">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org964b717">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga2e1fe6">1.5. Test</a></li>
|
||||
<li><a href="#orgf2fa9e4">1.1. Data structure</a></li>
|
||||
<li><a href="#org8357d8f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc85ac21">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org09f5be1">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgfdd1f34">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26ed3ae">2. Computation</a>
|
||||
<li><a href="#org2d2bb13">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1f78275">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgcc847ba">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org24d2914">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd089555">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6568199">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org8215bbb">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd9c26b7">2.1.5. Test</a></li>
|
||||
<li><a href="#org835a906">2.1.1. Get</a></li>
|
||||
<li><a href="#org7649620">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3af0d97">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga18f208">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2bad9c6">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org768fee4">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org82d2674">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc76ba1c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb0bf29e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1227358">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org26e6edb">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org24233ca">2.2.1. Get</a></li>
|
||||
<li><a href="#org65d5271">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc5618c4">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org157230f">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-org2759da8" class="outline-2">
|
||||
<h2 id="org2759da8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf401ad5" class="outline-2">
|
||||
<h2 id="orgf401ad5"><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-org6dc48c4" class="outline-3">
|
||||
<h3 id="org6dc48c4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf2fa9e4" class="outline-3">
|
||||
<h3 id="orgf2fa9e4"><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-org62d1536" class="outline-3">
|
||||
<h3 id="org62d1536"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8357d8f" class="outline-3">
|
||||
<h3 id="org8357d8f"><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-org5fb3053" class="outline-3">
|
||||
<h3 id="org5fb3053"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc85ac21" class="outline-3">
|
||||
<h3 id="orgc85ac21"><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-org964b717" class="outline-3">
|
||||
<h3 id="org964b717"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org09f5be1" class="outline-3">
|
||||
<h3 id="org09f5be1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orga2e1fe6" class="outline-3">
|
||||
<h3 id="orga2e1fe6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgfdd1f34" class="outline-3">
|
||||
<h3 id="orgfdd1f34"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org26ed3ae" class="outline-2">
|
||||
<h2 id="org26ed3ae"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2d2bb13" class="outline-2">
|
||||
<h2 id="org2d2bb13"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1f78275" class="outline-3">
|
||||
<h3 id="org1f78275"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgcc847ba" class="outline-3">
|
||||
<h3 id="orgcc847ba"><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-org24d2914" class="outline-4">
|
||||
<h4 id="org24d2914"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org835a906" class="outline-4">
|
||||
<h4 id="org835a906"><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-orgd089555" class="outline-4">
|
||||
<h4 id="orgd089555"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7649620" class="outline-4">
|
||||
<h4 id="org7649620"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6568199" class="outline-4">
|
||||
<h4 id="org6568199"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3af0d97" class="outline-4">
|
||||
<h4 id="org3af0d97"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org1d89bf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org242d9f7" 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-org8215bbb" class="outline-4">
|
||||
<h4 id="org8215bbb"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orga18f208" class="outline-4">
|
||||
<h4 id="orga18f208"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgbd1e786" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70a9a0b" 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-orgd9c26b7" class="outline-4">
|
||||
<h4 id="orgd9c26b7"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org2bad9c6" class="outline-4">
|
||||
<h4 id="org2bad9c6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org768fee4" class="outline-3">
|
||||
<h3 id="org768fee4"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org82d2674" class="outline-3">
|
||||
<h3 id="org82d2674"><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-orgc76ba1c" class="outline-4">
|
||||
<h4 id="orgc76ba1c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org24233ca" class="outline-4">
|
||||
<h4 id="org24233ca"><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-orgb0bf29e" class="outline-4">
|
||||
<h4 id="orgb0bf29e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org65d5271" class="outline-4">
|
||||
<h4 id="org65d5271"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1227358" class="outline-4">
|
||||
<h4 id="org1227358"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgc5618c4" class="outline-4">
|
||||
<h4 id="orgc5618c4"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org159b9c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3059e0a" 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-org26e6edb" class="outline-4">
|
||||
<h4 id="org26e6edb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org157230f" class="outline-4">
|
||||
<h4 id="org157230f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org7413760" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0554e49" 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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#orgff960bc">1. Squared distance</a>
|
||||
<li><a href="#orgf24c27b">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org18a7c65">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org461e1e0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgabf12d9">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgedc24a4">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8492ece">2. Distance</a>
|
||||
<li><a href="#orgc681e01">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org37710d7">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org085deae">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcd54360">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbe5c36f">2.1.2. C header</a></li>
|
||||
<li><a href="#orga75fc02">2.1.3. Source</a></li>
|
||||
<li><a href="#orgad89d21">2.1.4. Performance</a></li>
|
||||
<li><a href="#org3b8e990">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaf8bb31">2.1.2. C header</a></li>
|
||||
<li><a href="#org07619a8">2.1.3. Source</a></li>
|
||||
<li><a href="#org5c5d94c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ee9227">3. Rescaled Distance</a>
|
||||
<li><a href="#orga17f9cf">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4a5ccea">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org535ebf2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf650649">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org562e1fd">3.1.2. C header</a></li>
|
||||
<li><a href="#org27645f0">3.1.3. Source</a></li>
|
||||
<li><a href="#org50adebf">3.1.4. Performance</a></li>
|
||||
<li><a href="#org33b32bd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge0285fb">3.1.2. C header</a></li>
|
||||
<li><a href="#org61f6138">3.1.3. Source</a></li>
|
||||
<li><a href="#org9ad623d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org557a8ce">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org672c272">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org14b76dd">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgfecb018">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff960bc" class="outline-2">
|
||||
<h2 id="orgff960bc"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgf24c27b" class="outline-2">
|
||||
<h2 id="orgf24c27b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org18a7c65" class="outline-3">
|
||||
<h3 id="org18a7c65"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org461e1e0" class="outline-3">
|
||||
<h3 id="org461e1e0"><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="org340a5c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c45d6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabf12d9" class="outline-4">
|
||||
<h4 id="orgabf12d9"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgedc24a4" class="outline-4">
|
||||
<h4 id="orgedc24a4"><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
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8492ece" class="outline-2">
|
||||
<h2 id="org8492ece"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgc681e01" class="outline-2">
|
||||
<h2 id="orgc681e01"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org37710d7" class="outline-3">
|
||||
<h3 id="org37710d7"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org085deae" class="outline-3">
|
||||
<h3 id="org085deae"><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
|
||||
@ -712,7 +712,7 @@ 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="orgdd1d799" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6dbdfc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd54360" class="outline-4">
|
||||
<h4 id="orgcd54360"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3b8e990" class="outline-4">
|
||||
<h4 id="org3b8e990"><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>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe5c36f" class="outline-4">
|
||||
<h4 id="orgbe5c36f"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgaf8bb31" class="outline-4">
|
||||
<h4 id="orgaf8bb31"><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> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga75fc02" class="outline-4">
|
||||
<h4 id="orga75fc02"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org07619a8" class="outline-4">
|
||||
<h4 id="org07619a8"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad89d21" class="outline-4">
|
||||
<h4 id="orgad89d21"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5c5d94c" class="outline-4">
|
||||
<h4 id="org5c5d94c"><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.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ee9227" class="outline-2">
|
||||
<h2 id="org4ee9227"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orga17f9cf" class="outline-2">
|
||||
<h2 id="orga17f9cf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4a5ccea" class="outline-3">
|
||||
<h3 id="org4a5ccea"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org535ebf2" class="outline-3">
|
||||
<h3 id="org535ebf2"><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
|
||||
@ -1038,7 +1038,7 @@ 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="org179e071" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1061984" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf650649" class="outline-4">
|
||||
<h4 id="orgf650649"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org33b32bd" class="outline-4">
|
||||
<h4 id="org33b32bd"><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>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org562e1fd" class="outline-4">
|
||||
<h4 id="org562e1fd"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge0285fb" class="outline-4">
|
||||
<h4 id="orge0285fb"><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> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27645f0" class="outline-4">
|
||||
<h4 id="org27645f0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org61f6138" class="outline-4">
|
||||
<h4 id="org61f6138"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50adebf" class="outline-4">
|
||||
<h4 id="org50adebf"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9ad623d" class="outline-4">
|
||||
<h4 id="org9ad623d"><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.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org557a8ce" class="outline-2">
|
||||
<h2 id="org557a8ce"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org672c272" class="outline-2">
|
||||
<h2 id="org672c272"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org14b76dd" class="outline-3">
|
||||
<h3 id="org14b76dd"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgfecb018" class="outline-3">
|
||||
<h3 id="orgfecb018"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1411,7 +1411,7 @@ 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="orgc5b0882" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab8ff46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#orgcb77e1e">1. Context</a>
|
||||
<li><a href="#orge2cc58d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge5c9b36">1.1. Data structure</a></li>
|
||||
<li><a href="#org885d5d6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0455608">1.3. Access functions</a>
|
||||
<li><a href="#org41709ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org0d3e06c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9bd2a30">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org983f0ad">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org07cec87">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf332f03">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org4db136b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org3657663">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org5c633e9">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b51f01">1.4. Test</a></li>
|
||||
<li><a href="#org0b3e5ee">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3aceb96">2. Computation</a>
|
||||
<li><a href="#org00c83ec">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf695db">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org363902d">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4ffea4a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdff7d69">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5511ec4">2.1.3. Test</a></li>
|
||||
<li><a href="#orgefe07c6">2.1.1. Get</a></li>
|
||||
<li><a href="#org5ec7b18">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdd11e7f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ba2968">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgd9195f7">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4027e1b">2.2.1. Get</a></li>
|
||||
<li><a href="#org60723b3">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga305284">2.2.3. Test</a></li>
|
||||
<li><a href="#org06ce891">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc657039">2.2.2. Compute</a></li>
|
||||
<li><a href="#org735acdd">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba7a951">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org387c0d0">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5e76a08">2.3.1. Get</a></li>
|
||||
<li><a href="#org0d33a96">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf241d56">2.3.3. Test</a></li>
|
||||
<li><a href="#org0370976">2.3.1. Get</a></li>
|
||||
<li><a href="#orge821fc5">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgdf56b12">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22543b8">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org8e911e7">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org469d8da">2.4.1. Get</a></li>
|
||||
<li><a href="#org50cf115">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgba5d598">2.4.3. Test</a></li>
|
||||
<li><a href="#org7108667">2.4.1. Get</a></li>
|
||||
<li><a href="#org326007f">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgcd57a8c">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0592da">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgdd6a0f6">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb77e1e" class="outline-2">
|
||||
<h2 id="orgcb77e1e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge2cc58d" class="outline-2">
|
||||
<h2 id="orge2cc58d"><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-orge5c9b36" class="outline-3">
|
||||
<h3 id="orge5c9b36"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org41709ca" class="outline-3">
|
||||
<h3 id="org41709ca"><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-org885d5d6" class="outline-3">
|
||||
<h3 id="org885d5d6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0d3e06c" class="outline-3">
|
||||
<h3 id="org0d3e06c"><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-org0455608" class="outline-3">
|
||||
<h3 id="org0455608"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org9bd2a30" class="outline-3">
|
||||
<h3 id="org9bd2a30"><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-org983f0ad" class="outline-4">
|
||||
<h4 id="org983f0ad"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org4db136b" class="outline-4">
|
||||
<h4 id="org4db136b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07cec87" class="outline-4">
|
||||
<h4 id="org07cec87"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org3657663" class="outline-4">
|
||||
<h4 id="org3657663"><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-orgf332f03" class="outline-4">
|
||||
<h4 id="orgf332f03"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org5c633e9" class="outline-4">
|
||||
<h4 id="org5c633e9"><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
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5b51f01" class="outline-3">
|
||||
<h3 id="org5b51f01"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0b3e5ee" class="outline-3">
|
||||
<h3 id="org0b3e5ee"><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> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aceb96" class="outline-2">
|
||||
<h2 id="org3aceb96"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org00c83ec" class="outline-2">
|
||||
<h2 id="org00c83ec"><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
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf695db" class="outline-3">
|
||||
<h3 id="orgaf695db"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org363902d" class="outline-3">
|
||||
<h3 id="org363902d"><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-org4ffea4a" class="outline-4">
|
||||
<h4 id="org4ffea4a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgefe07c6" class="outline-4">
|
||||
<h4 id="orgefe07c6"><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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdff7d69" class="outline-4">
|
||||
<h4 id="orgdff7d69"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5ec7b18" class="outline-4">
|
||||
<h4 id="org5ec7b18"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9be0098" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b81cf1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5511ec4" class="outline-4">
|
||||
<h4 id="org5511ec4"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdd11e7f" class="outline-4">
|
||||
<h4 id="orgdd11e7f"><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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ba2968" class="outline-3">
|
||||
<h3 id="org4ba2968"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgd9195f7" class="outline-3">
|
||||
<h3 id="orgd9195f7"><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
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4027e1b" class="outline-4">
|
||||
<h4 id="org4027e1b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org06ce891" class="outline-4">
|
||||
<h4 id="org06ce891"><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>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60723b3" class="outline-4">
|
||||
<h4 id="org60723b3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc657039" class="outline-4">
|
||||
<h4 id="orgc657039"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org537db48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8262a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga305284" class="outline-4">
|
||||
<h4 id="orga305284"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org735acdd" class="outline-4">
|
||||
<h4 id="org735acdd"><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];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgba7a951" class="outline-3">
|
||||
<h3 id="orgba7a951"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org387c0d0" class="outline-3">
|
||||
<h3 id="org387c0d0"><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-org5e76a08" class="outline-4">
|
||||
<h4 id="org5e76a08"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0370976" class="outline-4">
|
||||
<h4 id="org0370976"><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>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d33a96" class="outline-4">
|
||||
<h4 id="org0d33a96"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge821fc5" class="outline-4">
|
||||
<h4 id="orge821fc5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7a1f302" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcbf26a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf241d56" class="outline-4">
|
||||
<h4 id="orgf241d56"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgdf56b12" class="outline-4">
|
||||
<h4 id="orgdf56b12"><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">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22543b8" class="outline-3">
|
||||
<h3 id="org22543b8"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org8e911e7" class="outline-3">
|
||||
<h3 id="org8e911e7"><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
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org469d8da" class="outline-4">
|
||||
<h4 id="org469d8da"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7108667" class="outline-4">
|
||||
<h4 id="org7108667"><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>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50cf115" class="outline-4">
|
||||
<h4 id="org50cf115"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org326007f" class="outline-4">
|
||||
<h4 id="org326007f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgc4d8626" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6630ddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba5d598" class="outline-4">
|
||||
<h4 id="orgba5d598"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgcd57a8c" class="outline-4">
|
||||
<h4 id="orgcd57a8c"><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];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0592da" class="outline-3">
|
||||
<h3 id="orgc0592da"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgdd6a0f6" class="outline-3">
|
||||
<h3 id="orgdd6a0f6"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#orga4d1661">-</a></li>
|
||||
<li><a href="#orgc25c78d">1. Decoding errors</a></li>
|
||||
<li><a href="#org141c8f7">2. Data structure in context</a></li>
|
||||
<li><a href="#org72ac756">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgeede729">4. Get the error</a></li>
|
||||
<li><a href="#org94efb3e">5. Failing</a></li>
|
||||
<li><a href="#org294e9c5">6. Last error</a>
|
||||
<li><a href="#org45ef013">-</a></li>
|
||||
<li><a href="#org0dcaf45">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd25875b">2. Data structure in context</a></li>
|
||||
<li><a href="#org346e7bc">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdeb468f">4. Get the error</a></li>
|
||||
<li><a href="#org21a52c8">5. Failing</a></li>
|
||||
<li><a href="#orgb6d8813">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8bf1d4">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf5c1819">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb303697">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgd2c4f4c">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org1652725">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8d59c49">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4d1661" class="outline-2">
|
||||
<h2 id="orga4d1661">-</h2>
|
||||
<div class="outline-text-2" id="text-orga4d1661">
|
||||
<div id="outline-container-org45ef013" class="outline-2">
|
||||
<h2 id="org45ef013">-</h2>
|
||||
<div class="outline-text-2" id="text-org45ef013">
|
||||
<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="orgb51cc61"><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="orge8621f5"><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="org8f6ca73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50376d7" 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-orgc25c78d" class="outline-2">
|
||||
<h2 id="orgc25c78d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org0dcaf45" class="outline-2">
|
||||
<h2 id="org0dcaf45"><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-org141c8f7" class="outline-2">
|
||||
<h2 id="org141c8f7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgd25875b" class="outline-2">
|
||||
<h2 id="orgd25875b"><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-org72ac756" class="outline-2">
|
||||
<h2 id="org72ac756"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org346e7bc" class="outline-2">
|
||||
<h2 id="org346e7bc"><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-orgeede729" class="outline-2">
|
||||
<h2 id="orgeede729"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgdeb468f" class="outline-2">
|
||||
<h2 id="orgdeb468f"><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-org94efb3e" class="outline-2">
|
||||
<h2 id="org94efb3e"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org21a52c8" class="outline-2">
|
||||
<h2 id="org21a52c8"><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-org294e9c5" class="outline-2">
|
||||
<h2 id="org294e9c5"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgb6d8813" class="outline-2">
|
||||
<h2 id="orgb6d8813"><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-orgb8bf1d4" class="outline-3">
|
||||
<h3 id="orgb8bf1d4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf5c1819" class="outline-3">
|
||||
<h3 id="orgf5c1819"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb303697" class="outline-2">
|
||||
<h2 id="orgb303697"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgd2c4f4c" class="outline-2">
|
||||
<h2 id="orgd2c4f4c"><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-org1652725" class="outline-3">
|
||||
<h3 id="org1652725"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8d59c49" class="outline-3">
|
||||
<h3 id="org8d59c49"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5ff06fe">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org1513ec0">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org9022e0e">1.1. Python</a></li>
|
||||
<li><a href="#orgdb1f786">1.2. C</a></li>
|
||||
<li><a href="#org2b2a96f">1.3. Fortran</a></li>
|
||||
<li><a href="#org2369222">1.1. Python</a></li>
|
||||
<li><a href="#orgad5fde0">1.2. C</a></li>
|
||||
<li><a href="#orgf102953">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80edb2d">2. Fortran</a>
|
||||
<li><a href="#org78be77a">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org08536a4">2.1. Checking errors</a></li>
|
||||
<li><a href="#org9301a93">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org3542229">2.1. Checking errors</a></li>
|
||||
<li><a href="#org015e096">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ff06fe" class="outline-2">
|
||||
<h2 id="org5ff06fe"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org1513ec0" class="outline-2">
|
||||
<h2 id="org1513ec0"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9022e0e" class="outline-3">
|
||||
<h3 id="org9022e0e"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org2369222" class="outline-3">
|
||||
<h3 id="org2369222"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb1f786" class="outline-3">
|
||||
<h3 id="orgdb1f786"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgad5fde0" class="outline-3">
|
||||
<h3 id="orgad5fde0"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2b2a96f" class="outline-3">
|
||||
<h3 id="org2b2a96f"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgf102953" class="outline-3">
|
||||
<h3 id="orgf102953"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org80edb2d" class="outline-2">
|
||||
<h2 id="org80edb2d"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org78be77a" class="outline-2">
|
||||
<h2 id="org78be77a"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org08536a4" class="outline-3">
|
||||
<h3 id="org08536a4"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org3542229" class="outline-3">
|
||||
<h3 id="org3542229"><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
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org7cea0ef"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org0570565"><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>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9301a93" class="outline-3">
|
||||
<h3 id="org9301a93"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org015e096" class="outline-3">
|
||||
<h3 id="org015e096"><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
|
||||
@ -1351,7 +1351,7 @@ 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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org93efa46">1. Context</a>
|
||||
<li><a href="#org68b42d6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgde9499f">1.1. Data structure</a></li>
|
||||
<li><a href="#orga4e0c3d">1.2. Access functions</a></li>
|
||||
<li><a href="#org69d2d69">1.1. Data structure</a></li>
|
||||
<li><a href="#org4f3eda7">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc93b466">2. Computation</a>
|
||||
<li><a href="#org5b166be">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7d7547d">2.1. Kinetic energy</a>
|
||||
<li><a href="#org98c37c4">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org36e3d09">2.1.1. Get</a></li>
|
||||
<li><a href="#org14a5269">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9c48e10">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org26f27ae">2.1.4. Test</a></li>
|
||||
<li><a href="#org2568c5c">2.1.1. Get</a></li>
|
||||
<li><a href="#org941b9de">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1dc95e6">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org2c6a5b3">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1172875">2.2. Potential energy</a>
|
||||
<li><a href="#orgf33d946">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc6471a">2.2.1. Get</a></li>
|
||||
<li><a href="#orge4de591">2.2.2. Provide</a></li>
|
||||
<li><a href="#org51db9b2">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc85e100">2.2.4. Test</a></li>
|
||||
<li><a href="#org5b8237a">2.2.1. Get</a></li>
|
||||
<li><a href="#org0086789">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6035496">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc894561">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7598baf">2.3. Local energy</a>
|
||||
<li><a href="#org564476c">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbc2d6b">2.3.1. Get</a></li>
|
||||
<li><a href="#org551f080">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgef58bea">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org4b181bb">2.3.4. Test</a></li>
|
||||
<li><a href="#orgaaf9442">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd3d8425">2.3.2. Provide</a></li>
|
||||
<li><a href="#org281b1f1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgbde1377">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d753d5">2.4. Drift vector</a>
|
||||
<li><a href="#org7a1b1c2">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgf10f124">2.4.1. Get</a></li>
|
||||
<li><a href="#orgee6e37c">2.4.2. Provide</a></li>
|
||||
<li><a href="#org3ebe072">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga2c70a5">2.4.4. Test</a></li>
|
||||
<li><a href="#org8e49022">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb442ecf">2.4.2. Provide</a></li>
|
||||
<li><a href="#org0e8fff0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgdb8782b">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-org93efa46" class="outline-2">
|
||||
<h2 id="org93efa46"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org68b42d6" class="outline-2">
|
||||
<h2 id="org68b42d6"><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-orgde9499f" class="outline-3">
|
||||
<h3 id="orgde9499f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org69d2d69" class="outline-3">
|
||||
<h3 id="org69d2d69"><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-orga4e0c3d" class="outline-3">
|
||||
<h3 id="orga4e0c3d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4f3eda7" class="outline-3">
|
||||
<h3 id="org4f3eda7"><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-orgc93b466" class="outline-2">
|
||||
<h2 id="orgc93b466"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5b166be" class="outline-2">
|
||||
<h2 id="org5b166be"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7d7547d" class="outline-3">
|
||||
<h3 id="org7d7547d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org98c37c4" class="outline-3">
|
||||
<h3 id="org98c37c4"><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-org36e3d09" class="outline-4">
|
||||
<h4 id="org36e3d09"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2568c5c" class="outline-4">
|
||||
<h4 id="org2568c5c"><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-org14a5269" class="outline-4">
|
||||
<h4 id="org14a5269"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org941b9de" class="outline-4">
|
||||
<h4 id="org941b9de"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c48e10" class="outline-4">
|
||||
<h4 id="org9c48e10"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1dc95e6" class="outline-4">
|
||||
<h4 id="org1dc95e6"><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="org89fc891" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4daffd1" 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-org26f27ae" class="outline-4">
|
||||
<h4 id="org26f27ae"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org2c6a5b3" class="outline-4">
|
||||
<h4 id="org2c6a5b3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1172875" class="outline-3">
|
||||
<h3 id="org1172875"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgf33d946" class="outline-3">
|
||||
<h3 id="orgf33d946"><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-orgdc6471a" class="outline-4">
|
||||
<h4 id="orgdc6471a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5b8237a" class="outline-4">
|
||||
<h4 id="org5b8237a"><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-orge4de591" class="outline-4">
|
||||
<h4 id="orge4de591"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0086789" class="outline-4">
|
||||
<h4 id="org0086789"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51db9b2" class="outline-4">
|
||||
<h4 id="org51db9b2"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org6035496" class="outline-4">
|
||||
<h4 id="org6035496"><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="org76ae793" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org243dea8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc85e100" class="outline-4">
|
||||
<h4 id="orgc85e100"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgc894561" class="outline-4">
|
||||
<h4 id="orgc894561"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7598baf" class="outline-3">
|
||||
<h3 id="org7598baf"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org564476c" class="outline-3">
|
||||
<h3 id="org564476c"><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-orgbbc2d6b" class="outline-4">
|
||||
<h4 id="orgbbc2d6b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgaaf9442" class="outline-4">
|
||||
<h4 id="orgaaf9442"><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-org551f080" class="outline-4">
|
||||
<h4 id="org551f080"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd3d8425" class="outline-4">
|
||||
<h4 id="orgd3d8425"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef58bea" class="outline-4">
|
||||
<h4 id="orgef58bea"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org281b1f1" class="outline-4">
|
||||
<h4 id="org281b1f1"><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="org724e711" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e47037" 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-org4b181bb" class="outline-4">
|
||||
<h4 id="org4b181bb"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgbde1377" class="outline-4">
|
||||
<h4 id="orgbde1377"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6d753d5" class="outline-3">
|
||||
<h3 id="org6d753d5"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7a1b1c2" class="outline-3">
|
||||
<h3 id="org7a1b1c2"><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-orgf10f124" class="outline-4">
|
||||
<h4 id="orgf10f124"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8e49022" class="outline-4">
|
||||
<h4 id="org8e49022"><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-orgee6e37c" class="outline-4">
|
||||
<h4 id="orgee6e37c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb442ecf" class="outline-4">
|
||||
<h4 id="orgb442ecf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ebe072" class="outline-4">
|
||||
<h4 id="org3ebe072"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org0e8fff0" class="outline-4">
|
||||
<h4 id="org0e8fff0"><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="orgd15dce1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org684f36c" 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-orga2c70a5" class="outline-4">
|
||||
<h4 id="orga2c70a5"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgdb8782b" class="outline-4">
|
||||
<h4 id="orgdb8782b"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org3296424">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf0fc482">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org23ea5e8">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org101e0e4">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org4cfb5cb">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org17a378a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgb4d5ea6">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb615fcc">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3296424" class="outline-2">
|
||||
<h2 id="org3296424"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org4cfb5cb" class="outline-2">
|
||||
<h2 id="org4cfb5cb"><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-orgf0fc482" class="outline-2">
|
||||
<h2 id="orgf0fc482"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org17a378a" class="outline-2">
|
||||
<h2 id="org17a378a"><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-org23ea5e8" class="outline-2">
|
||||
<h2 id="org23ea5e8"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgb4d5ea6" class="outline-2">
|
||||
<h2 id="orgb4d5ea6"><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
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org101e0e4" class="outline-2">
|
||||
<h2 id="org101e0e4"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgb615fcc" class="outline-2">
|
||||
<h2 id="orgb615fcc"><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
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab67fa6">1. Context</a>
|
||||
<li><a href="#orgf93e2e7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org94cf59b">1.1. Data structure</a></li>
|
||||
<li><a href="#org13ec914">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgac490c5">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb90bc08">1.4. Access functions</a>
|
||||
<li><a href="#org28c30ae">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc26e416">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0528859">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org391fcd3">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4becb4">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org035f017">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ed68bf">1.5. Update</a>
|
||||
<li><a href="#org37fbd21">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org2d122dd">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc62f82c">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0fb372">2. Computation</a>
|
||||
<li><a href="#orgd93b5a8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3145849">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org89ac830">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgbb14cc6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgbc3b5ac">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8056bfa">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3c1b4c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4c4143d">2.2.3. Compute</a></li>
|
||||
<li><a href="#org39a63b2">2.2.4. HPC version</a>
|
||||
<li><a href="#orgd52369b">2.2.1. Get</a></li>
|
||||
<li><a href="#org2df5c23">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5018d09">2.2.3. Compute</a></li>
|
||||
<li><a href="#org35b028b">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orge1204e4">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org338e7fd">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org4c4ef02">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org6feb925">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b3ba73">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orge1681d0">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org8a681b6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd87a197">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4b8047c">2.3.3. Compute</a></li>
|
||||
<li><a href="#orge34ee76">2.3.1. Get</a></li>
|
||||
<li><a href="#org70851b9">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgab4f0c3">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org248d7f4">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orga082f44">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgef24335">2.4.1. Compute</a></li>
|
||||
<li><a href="#org895450d">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org4bf698a">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgea8ef9a">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga393414">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf24c937">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org0bde532">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgaf31e2c">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orga7f260f">2.5.1. Compute</a></li>
|
||||
<li><a href="#org4b75b2d">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59f9b65">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org78c3eb9">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org4dcb51d">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgbf9c0a9">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4a760b">2.7. Test</a></li>
|
||||
<li><a href="#org9bbe8f7">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab67fa6" class="outline-2">
|
||||
<h2 id="orgab67fa6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf93e2e7" class="outline-2">
|
||||
<h2 id="orgf93e2e7"><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:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94cf59b" class="outline-3">
|
||||
<h3 id="org94cf59b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org28c30ae" class="outline-3">
|
||||
<h3 id="org28c30ae"><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> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13ec914" class="outline-3">
|
||||
<h3 id="org13ec914"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc26e416" class="outline-3">
|
||||
<h3 id="orgc26e416"><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
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac490c5" class="outline-3">
|
||||
<h3 id="orgac490c5"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org0528859" class="outline-3">
|
||||
<h3 id="org0528859"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb90bc08" class="outline-3">
|
||||
<h3 id="orgb90bc08"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org391fcd3" class="outline-3">
|
||||
<h3 id="org391fcd3"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4becb4" class="outline-4">
|
||||
<h4 id="orgb4becb4"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org035f017" class="outline-4">
|
||||
<h4 id="org035f017"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ed68bf" class="outline-3">
|
||||
<h3 id="org0ed68bf"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org37fbd21" class="outline-3">
|
||||
<h3 id="org37fbd21"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d122dd" class="outline-4">
|
||||
<h4 id="org2d122dd"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc62f82c" class="outline-4">
|
||||
<h4 id="orgc62f82c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0fb372" class="outline-2">
|
||||
<h2 id="orgb0fb372"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd93b5a8" class="outline-2">
|
||||
<h2 id="orgd93b5a8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3145849" class="outline-3">
|
||||
<h3 id="org3145849"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgbb14cc6" class="outline-3">
|
||||
<h3 id="orgbb14cc6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org89ac830" class="outline-3">
|
||||
<h3 id="org89ac830"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgbc3b5ac" class="outline-3">
|
||||
<h3 id="orgbc3b5ac"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org8056bfa" class="outline-4">
|
||||
<h4 id="org8056bfa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd52369b" class="outline-4">
|
||||
<h4 id="orgd52369b"><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>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3c1b4c" class="outline-4">
|
||||
<h4 id="orgb3c1b4c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2df5c23" class="outline-4">
|
||||
<h4 id="org2df5c23"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c4143d" class="outline-4">
|
||||
<h4 id="org4c4143d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org5018d09" class="outline-4">
|
||||
<h4 id="org5018d09"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9d50cbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org937185a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39a63b2" class="outline-4">
|
||||
<h4 id="org39a63b2"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org35b028b" class="outline-4">
|
||||
<h4 id="org35b028b"><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
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge1204e4" class="outline-5">
|
||||
<h5 id="orge1204e4"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org4c4ef02" class="outline-5">
|
||||
<h5 id="org4c4ef02"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org338e7fd" class="outline-5">
|
||||
<h5 id="org338e7fd"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org6feb925" class="outline-5">
|
||||
<h5 id="org6feb925"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b3ba73" class="outline-3">
|
||||
<h3 id="org0b3ba73"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orge1681d0" class="outline-3">
|
||||
<h3 id="orge1681d0"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org8a681b6" class="outline-4">
|
||||
<h4 id="org8a681b6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge34ee76" class="outline-4">
|
||||
<h4 id="orge34ee76"><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>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd87a197" class="outline-4">
|
||||
<h4 id="orgd87a197"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org70851b9" class="outline-4">
|
||||
<h4 id="org70851b9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b8047c" class="outline-4">
|
||||
<h4 id="org4b8047c"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgab4f0c3" class="outline-4">
|
||||
<h4 id="orgab4f0c3"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org9cb9de1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6941806" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1478,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org248d7f4" class="outline-3">
|
||||
<h3 id="org248d7f4"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orga082f44" class="outline-3">
|
||||
<h3 id="orga082f44"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgef24335" class="outline-4">
|
||||
<h4 id="orgef24335"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org4bf698a" class="outline-4">
|
||||
<h4 id="org4bf698a"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgfc5bd6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b85cbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org895450d" class="outline-4">
|
||||
<h4 id="org895450d"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgea8ef9a" class="outline-4">
|
||||
<h4 id="orgea8ef9a"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1863,14 +1863,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga393414" class="outline-3">
|
||||
<h3 id="orga393414"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf24c937" class="outline-3">
|
||||
<h3 id="orgf24c937"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org0bde532" class="outline-4">
|
||||
<h4 id="org0bde532"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orga7f260f" class="outline-4">
|
||||
<h4 id="orga7f260f"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org9f1b35e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1a64b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2166,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf31e2c" class="outline-4">
|
||||
<h4 id="orgaf31e2c"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4b75b2d" class="outline-4">
|
||||
<h4 id="org4b75b2d"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2366,8 +2366,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59f9b65" class="outline-3">
|
||||
<h3 id="org59f9b65"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org78c3eb9" class="outline-3">
|
||||
<h3 id="org78c3eb9"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2384,19 +2384,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dcb51d" class="outline-4">
|
||||
<h4 id="org4dcb51d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgbf9c0a9" class="outline-4">
|
||||
<h4 id="orgbf9c0a9"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4a760b" class="outline-3">
|
||||
<h3 id="orga4a760b"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9bbe8f7" class="outline-3">
|
||||
<h3 id="org9bbe8f7"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org48320de">1. Context</a>
|
||||
<li><a href="#org61341fc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1f63b8">1.1. Data structure</a></li>
|
||||
<li><a href="#org12ff8c2">1.2. Access functions</a></li>
|
||||
<li><a href="#org096624e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc4c40c2">1.4. Test</a></li>
|
||||
<li><a href="#org855f691">1.1. Data structure</a></li>
|
||||
<li><a href="#org1905264">1.2. Access functions</a></li>
|
||||
<li><a href="#org15586ec">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org55feb31">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge87f1d8">2. Computation</a>
|
||||
<li><a href="#org2ea5e92">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc490154">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org91a0927">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org02d312e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf2bf670">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge7c0287">2.1.3. Test</a></li>
|
||||
<li><a href="#org4136b8a">2.1.1. Get</a></li>
|
||||
<li><a href="#org81ac297">2.1.2. Compute</a></li>
|
||||
<li><a href="#org38cb6bd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org627978d">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org37adff7">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org17a64a7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd790c52">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2452270">2.2.3. Test</a></li>
|
||||
<li><a href="#org1023049">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdbbe9a3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0696e2d">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-org48320de" class="outline-2">
|
||||
<h2 id="org48320de"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org61341fc" class="outline-2">
|
||||
<h2 id="org61341fc"><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-orgf1f63b8" class="outline-3">
|
||||
<h3 id="orgf1f63b8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org855f691" class="outline-3">
|
||||
<h3 id="org855f691"><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-org12ff8c2" class="outline-3">
|
||||
<h3 id="org12ff8c2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1905264" class="outline-3">
|
||||
<h3 id="org1905264"><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-org096624e" class="outline-3">
|
||||
<h3 id="org096624e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org15586ec" class="outline-3">
|
||||
<h3 id="org15586ec"><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-orgc4c40c2" class="outline-3">
|
||||
<h3 id="orgc4c40c2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org55feb31" class="outline-3">
|
||||
<h3 id="org55feb31"><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-orge87f1d8" class="outline-2">
|
||||
<h2 id="orge87f1d8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2ea5e92" class="outline-2">
|
||||
<h2 id="org2ea5e92"><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-orgc490154" class="outline-3">
|
||||
<h3 id="orgc490154"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org91a0927" class="outline-3">
|
||||
<h3 id="org91a0927"><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-org02d312e" class="outline-4">
|
||||
<h4 id="org02d312e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4136b8a" class="outline-4">
|
||||
<h4 id="org4136b8a"><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-orgf2bf670" class="outline-4">
|
||||
<h4 id="orgf2bf670"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org81ac297" class="outline-4">
|
||||
<h4 id="org81ac297"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7783fc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73cca9a" 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-orge7c0287" class="outline-4">
|
||||
<h4 id="orge7c0287"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org38cb6bd" class="outline-4">
|
||||
<h4 id="org38cb6bd"><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-org627978d" class="outline-3">
|
||||
<h3 id="org627978d"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org37adff7" class="outline-3">
|
||||
<h3 id="org37adff7"><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-org17a64a7" class="outline-4">
|
||||
<h4 id="org17a64a7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1023049" class="outline-4">
|
||||
<h4 id="org1023049"><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-orgd790c52" class="outline-4">
|
||||
<h4 id="orgd790c52"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdbbe9a3" class="outline-4">
|
||||
<h4 id="orgdbbe9a3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org38278ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf0efd7" 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-org2452270" class="outline-4">
|
||||
<h4 id="org2452270"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0696e2d" class="outline-4">
|
||||
<h4 id="org0696e2d"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5d7b77e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org444bb6a">2. Precision</a></li>
|
||||
<li><a href="#org3e34cfc">3. Range</a></li>
|
||||
<li><a href="#org90e3ddd">4. Helper functions</a>
|
||||
<li><a href="#org326a0f5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org584bbf1">2. Precision</a></li>
|
||||
<li><a href="#org3b264b7">3. Range</a></li>
|
||||
<li><a href="#org5205745">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe6bfab">4.1. Epsilon</a></li>
|
||||
<li><a href="#orge3e8084">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org0bbb65e">4.1. Epsilon</a></li>
|
||||
<li><a href="#org172962b">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ea05bb">5. Approximate functions</a>
|
||||
<li><a href="#orgcea57c7">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org47ce96f">5.1. Exponential</a></li>
|
||||
<li><a href="#orgfc1d048">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org5d7b77e" class="outline-2">
|
||||
<h2 id="org5d7b77e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org326a0f5" class="outline-2">
|
||||
<h2 id="org326a0f5"><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
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org0d86904" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85a8078" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org444bb6a" class="outline-2">
|
||||
<h2 id="org444bb6a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org584bbf1" class="outline-2">
|
||||
<h2 id="org584bbf1"><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
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e34cfc" class="outline-2">
|
||||
<h2 id="org3e34cfc"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org3b264b7" class="outline-2">
|
||||
<h2 id="org3b264b7"><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
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org90e3ddd" class="outline-2">
|
||||
<h2 id="org90e3ddd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org5205745" class="outline-2">
|
||||
<h2 id="org5205745"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgbe6bfab" class="outline-3">
|
||||
<h3 id="orgbe6bfab"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org0bbb65e" class="outline-3">
|
||||
<h3 id="org0bbb65e"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3e8084" class="outline-3">
|
||||
<h3 id="orge3e8084"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org172962b" class="outline-3">
|
||||
<h3 id="org172962b"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ea05bb" class="outline-2">
|
||||
<h2 id="org5ea05bb"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgcea57c7" class="outline-2">
|
||||
<h2 id="orgcea57c7"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org47ce96f" class="outline-3">
|
||||
<h3 id="org47ce96f"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgfc1d048" class="outline-3">
|
||||
<h3 id="orgfc1d048"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org09da1b7">1. Context</a>
|
||||
<li><a href="#org5082d8b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org568ab4c">1.1. Data structure</a></li>
|
||||
<li><a href="#org596ac86">1.2. Access functions</a>
|
||||
<li><a href="#org97966a7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf2be607">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7def5f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org0599e55">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org54e9c85">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgdf92420">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0eeabf0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd5126f2">1.4. Test</a></li>
|
||||
<li><a href="#org85bf084">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4861ac8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09da1b7" class="outline-2">
|
||||
<h2 id="org09da1b7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5082d8b" class="outline-2">
|
||||
<h2 id="org5082d8b"><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-org568ab4c" class="outline-3">
|
||||
<h3 id="org568ab4c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org97966a7" class="outline-3">
|
||||
<h3 id="org97966a7"><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-org596ac86" class="outline-3">
|
||||
<h3 id="org596ac86"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf2be607" class="outline-3">
|
||||
<h3 id="orgf2be607"><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-orgd7def5f" class="outline-4">
|
||||
<h4 id="orgd7def5f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org54e9c85" class="outline-4">
|
||||
<h4 id="org54e9c85"><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-org0599e55" class="outline-4">
|
||||
<h4 id="org0599e55"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgdf92420" class="outline-4">
|
||||
<h4 id="orgdf92420"><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-org0eeabf0" class="outline-3">
|
||||
<h3 id="org0eeabf0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org85bf084" class="outline-3">
|
||||
<h3 id="org85bf084"><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-orgd5126f2" class="outline-3">
|
||||
<h3 id="orgd5126f2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4861ac8" class="outline-3">
|
||||
<h3 id="org4861ac8"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:20 -->
|
||||
<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="#org9e5d3b1">1. CHBrClF</a>
|
||||
<li><a href="#orgeb28ceb">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org0d19d36">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org26dcb72">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org39a5ef4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgc493dda">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org4c61a47">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org855606e">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgee395a2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd870e87">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa52167">2. N2</a>
|
||||
<li><a href="#org7edcab3">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org453550a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9eb9c8f">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge6d7541">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org80863a2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgbd38b72">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgce8719b">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5d3b1" class="outline-2">
|
||||
<h2 id="org9e5d3b1"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgeb28ceb" class="outline-2">
|
||||
<h2 id="orgeb28ceb"><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-org0d19d36" class="outline-3">
|
||||
<h3 id="org0d19d36"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org4c61a47" class="outline-3">
|
||||
<h3 id="org4c61a47"><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-org26dcb72" class="outline-3">
|
||||
<h3 id="org26dcb72"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org855606e" class="outline-3">
|
||||
<h3 id="org855606e"><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-org39a5ef4" class="outline-3">
|
||||
<h3 id="org39a5ef4"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgee395a2" class="outline-3">
|
||||
<h3 id="orgee395a2"><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-orgc493dda" class="outline-3">
|
||||
<h3 id="orgc493dda"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd870e87" class="outline-3">
|
||||
<h3 id="orgd870e87"><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-orgfa52167" class="outline-2">
|
||||
<h2 id="orgfa52167"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org7edcab3" class="outline-2">
|
||||
<h2 id="org7edcab3"><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-org453550a" class="outline-3">
|
||||
<h3 id="org453550a"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org80863a2" class="outline-3">
|
||||
<h3 id="org80863a2"><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-org9eb9c8f" class="outline-3">
|
||||
<h3 id="org9eb9c8f"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgbd38b72" class="outline-3">
|
||||
<h3 id="orgbd38b72"><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-orge6d7541" class="outline-3">
|
||||
<h3 id="orge6d7541"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgce8719b" class="outline-3">
|
||||
<h3 id="orgce8719b"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:20</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org48a10f4">1. Local functions</a>
|
||||
<li><a href="#org30cc502">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7271e1">1.1. Open file</a></li>
|
||||
<li><a href="#orgf768164">1.2. Electron</a></li>
|
||||
<li><a href="#org58954b0">1.3. Nucleus</a>
|
||||
<li><a href="#org482d571">1.1. Open file</a></li>
|
||||
<li><a href="#orgb2db68b">1.2. Electron</a></li>
|
||||
<li><a href="#org50e5e0f">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org2df57ea">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0d57832">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org03b84e4">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org644216b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc0746a3">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org0d4ce3e">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4602ee0">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org1f5a1f5">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org16efb37">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgc94a3ad">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4d3bd1a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgd27530e">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org91ffd24">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org60e8cf0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5c76426">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8f6fd79">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org37e7285">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org7f91e6b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org3842626">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org35e0c95">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgbb81617">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org594f196">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org437c7e5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org80b61a0">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org67b2bc0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4d86f87">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga67bf8d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgdc6b594">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org41d5cd0">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org97ca236">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbe33306">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgda9035c">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgc76be83">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3bfee31">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org9f2e299">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1dffa14">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebc69ce">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgaa5f3a1">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa9e46a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org8a9e641">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8eed618">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgfbae2ca">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbccc657">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge3bd186">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org724a609">2. Read everything</a></li>
|
||||
<li><a href="#orgf3250aa">3. Test</a>
|
||||
<li><a href="#org639dc06">2. Read everything</a></li>
|
||||
<li><a href="#orge486068">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org40c35a8">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org8bcc301">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org787c44c">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge9020c6">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org854eabf">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2199743">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org2373148">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd63ceda">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-org48a10f4" class="outline-2">
|
||||
<h2 id="org48a10f4"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org30cc502" class="outline-2">
|
||||
<h2 id="org30cc502"><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-orgb7271e1" class="outline-3">
|
||||
<h3 id="orgb7271e1"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org482d571" class="outline-3">
|
||||
<h3 id="org482d571"><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-orgf768164" class="outline-3">
|
||||
<h3 id="orgf768164"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb2db68b" class="outline-3">
|
||||
<h3 id="orgb2db68b"><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-org58954b0" class="outline-3">
|
||||
<h3 id="org58954b0"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org50e5e0f" class="outline-3">
|
||||
<h3 id="org50e5e0f"><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-org2df57ea" class="outline-4">
|
||||
<h4 id="org2df57ea"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org644216b" class="outline-4">
|
||||
<h4 id="org644216b"><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-org0d57832" class="outline-4">
|
||||
<h4 id="org0d57832"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgc0746a3" class="outline-4">
|
||||
<h4 id="orgc0746a3"><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-org03b84e4" class="outline-4">
|
||||
<h4 id="org03b84e4"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org0d4ce3e" class="outline-4">
|
||||
<h4 id="org0d4ce3e"><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-org4602ee0" class="outline-3">
|
||||
<h3 id="org4602ee0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org1f5a1f5" class="outline-3">
|
||||
<h3 id="org1f5a1f5"><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-org16efb37" class="outline-4">
|
||||
<h4 id="org16efb37"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org437c7e5" class="outline-4">
|
||||
<h4 id="org437c7e5"><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-orgc94a3ad" class="outline-4">
|
||||
<h4 id="orgc94a3ad"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org80b61a0" class="outline-4">
|
||||
<h4 id="org80b61a0"><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-org4d3bd1a" class="outline-4">
|
||||
<h4 id="org4d3bd1a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org67b2bc0" class="outline-4">
|
||||
<h4 id="org67b2bc0"><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-orgd27530e" class="outline-4">
|
||||
<h4 id="orgd27530e"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org4d86f87" class="outline-4">
|
||||
<h4 id="org4d86f87"><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> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91ffd24" class="outline-4">
|
||||
<h4 id="org91ffd24"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orga67bf8d" class="outline-4">
|
||||
<h4 id="orga67bf8d"><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-org60e8cf0" class="outline-4">
|
||||
<h4 id="org60e8cf0"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgdc6b594" class="outline-4">
|
||||
<h4 id="orgdc6b594"><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-org5c76426" class="outline-4">
|
||||
<h4 id="org5c76426"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org41d5cd0" class="outline-4">
|
||||
<h4 id="org41d5cd0"><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-org8f6fd79" class="outline-4">
|
||||
<h4 id="org8f6fd79"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org97ca236" class="outline-4">
|
||||
<h4 id="org97ca236"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37e7285" class="outline-4">
|
||||
<h4 id="org37e7285"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgbe33306" class="outline-4">
|
||||
<h4 id="orgbe33306"><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">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f91e6b" class="outline-4">
|
||||
<h4 id="org7f91e6b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgda9035c" class="outline-4">
|
||||
<h4 id="orgda9035c"><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">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3842626" class="outline-4">
|
||||
<h4 id="org3842626"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgc76be83" class="outline-4">
|
||||
<h4 id="orgc76be83"><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">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35e0c95" class="outline-4">
|
||||
<h4 id="org35e0c95"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org3bfee31" class="outline-4">
|
||||
<h4 id="org3bfee31"><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">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb81617" class="outline-4">
|
||||
<h4 id="orgbb81617"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org9f2e299" class="outline-4">
|
||||
<h4 id="org9f2e299"><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">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org594f196" class="outline-4">
|
||||
<h4 id="org594f196"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org1dffa14" class="outline-4">
|
||||
<h4 id="org1dffa14"><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">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgebc69ce" class="outline-3">
|
||||
<h3 id="orgebc69ce"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgaa5f3a1" class="outline-3">
|
||||
<h3 id="orgaa5f3a1"><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.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa9e46a" class="outline-4">
|
||||
<h4 id="orgfa9e46a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8eed618" class="outline-4">
|
||||
<h4 id="org8eed618"><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;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a9e641" class="outline-4">
|
||||
<h4 id="org8a9e641"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgfbae2ca" class="outline-4">
|
||||
<h4 id="orgfbae2ca"><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">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbccc657" class="outline-3">
|
||||
<h3 id="orgbccc657"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge3bd186" class="outline-3">
|
||||
<h3 id="orge3bd186"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org724a609" class="outline-2">
|
||||
<h2 id="org724a609"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org639dc06" class="outline-2">
|
||||
<h2 id="org639dc06"><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>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3250aa" class="outline-2">
|
||||
<h2 id="orgf3250aa"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orge486068" class="outline-2">
|
||||
<h2 id="orge486068"><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
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40c35a8" class="outline-4">
|
||||
<h4 id="org40c35a8"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org854eabf" class="outline-4">
|
||||
<h4 id="org854eabf"><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>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bcc301" class="outline-4">
|
||||
<h4 id="org8bcc301"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2199743" class="outline-4">
|
||||
<h4 id="org2199743"><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>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org787c44c" class="outline-4">
|
||||
<h4 id="org787c44c"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org2373148" class="outline-4">
|
||||
<h4 id="org2373148"><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>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9020c6" class="outline-4">
|
||||
<h4 id="orge9020c6"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgd63ceda" class="outline-4">
|
||||
<h4 id="orgd63ceda"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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>
|
||||
<!-- 2024-02-23 Fri 15:38 -->
|
||||
<!-- 2024-02-23 Fri 23:19 -->
|
||||
<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="#org2b0b828">1. Verificarlo probes</a>
|
||||
<li><a href="#org3f48061">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfb619b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge3cc21a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org525f265">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org169445a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd34ce25">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgfe73c08">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgeb7ae59">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org4cff34e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9a10434">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org087b7e6">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="#org283ffa9">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org64d1165">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b0b828" class="outline-2">
|
||||
<h2 id="org2b0b828"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org3f48061" class="outline-2">
|
||||
<h2 id="org3f48061"><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-orgdfb619b" class="outline-3">
|
||||
<h3 id="orgdfb619b"><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-orgfe73c08" class="outline-3">
|
||||
<h3 id="orgfe73c08"><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-orge3cc21a" class="outline-3">
|
||||
<h3 id="orge3cc21a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgeb7ae59" class="outline-3">
|
||||
<h3 id="orgeb7ae59"><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-org525f265" class="outline-3">
|
||||
<h3 id="org525f265"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org4cff34e" class="outline-3">
|
||||
<h3 id="org4cff34e"><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-org169445a" class="outline-3">
|
||||
<h3 id="org169445a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org9a10434" class="outline-3">
|
||||
<h3 id="org9a10434"><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-orgd34ce25" class="outline-3">
|
||||
<h3 id="orgd34ce25"><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-org087b7e6" class="outline-3">
|
||||
<h3 id="org087b7e6"><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-org283ffa9" class="outline-2">
|
||||
<h2 id="org283ffa9"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org64d1165" class="outline-2">
|
||||
<h2 id="org64d1165"><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: 2024-02-23 Fri 15:38</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 23:19</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