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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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<!-- 2024-12-09 Mon 14:46 -->
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<!-- 2024-12-13 Fri 02:01 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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||||
@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2024-12-09 Mon 14:46</p>
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||||
<p class="date">Created: 2024-12-13 Fri 02:01</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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<!-- 2024-12-09 Mon 14:46 -->
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||||
<!-- 2024-12-13 Fri 02:01 -->
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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="#orga7e06aa">1. Installing QMCkl</a>
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||||
<li><a href="#org507ab5b">1. Installing QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org81e3dbd">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org3b2c9f6">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org7ce452d">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org73dd65b">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="#org1ab29d6">2. Using QMCkl</a></li>
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||||
<li><a href="#org786fdf0">3. Developing in QMCkl</a>
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||||
<li><a href="#orgd1ebc6b">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc2e2602">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga0bc0b8">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgcff3c81">3.2. Source code editing</a></li>
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||||
<li><a href="#org745bf1c">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgbd498e1">3.4. Coding rules</a></li>
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<li><a href="#orga88469b">3.5. Design of the library</a></li>
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<li><a href="#org148c6ed">3.6. Naming conventions</a></li>
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||||
<li><a href="#org3767877">3.7. Application programming interface</a></li>
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<li><a href="#orgdb0e35a">3.8. Global state</a></li>
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||||
<li><a href="#org86ea6fd">3.9. Headers</a></li>
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||||
<li><a href="#org2ce4219">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgf6c8723">3.11. High-level functions</a></li>
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||||
<li><a href="#org9d3db26">3.12. Numerical precision</a></li>
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||||
<li><a href="#org7f3c906">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgb308f75">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgd07f22c">3.2. Source code editing</a></li>
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||||
<li><a href="#org504edd4">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0ae8b52">3.4. Coding rules</a></li>
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||||
<li><a href="#org8af692a">3.5. Design of the library</a></li>
|
||||
<li><a href="#org4011e24">3.6. Naming conventions</a></li>
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<li><a href="#org727f476">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgdc87d06">3.8. Global state</a></li>
|
||||
<li><a href="#org8fb9afd">3.9. Headers</a></li>
|
||||
<li><a href="#org8976aae">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org313d3e9">3.11. High-level functions</a></li>
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||||
<li><a href="#org3ebed2c">3.12. Numerical precision</a></li>
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<li><a href="#orgde8555a">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-orga7e06aa" class="outline-2">
|
||||
<h2 id="orga7e06aa"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org507ab5b" class="outline-2">
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||||
<h2 id="org507ab5b"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
<div id="outline-container-org81e3dbd" class="outline-3">
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<h3 id="org81e3dbd"><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-org7ce452d" class="outline-3">
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<h3 id="org7ce452d"><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-org3b2c9f6" class="outline-3">
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<h3 id="org3b2c9f6"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org73dd65b" class="outline-3">
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||||
<h3 id="org73dd65b"><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-org1ab29d6" class="outline-2">
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<h2 id="org1ab29d6"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgd1ebc6b" class="outline-2">
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||||
<h2 id="orgd1ebc6b"><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-org786fdf0" class="outline-2">
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<h2 id="org786fdf0"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc2e2602" class="outline-2">
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<h2 id="orgc2e2602"><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-orga0bc0b8" class="outline-3">
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<h3 id="orga0bc0b8"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgb308f75" class="outline-3">
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||||
<h3 id="orgb308f75"><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-orgcff3c81" class="outline-3">
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<h3 id="orgcff3c81"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgd07f22c" class="outline-3">
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||||
<h3 id="orgd07f22c"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org745bf1c" class="outline-3">
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||||
<h3 id="org745bf1c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org504edd4" class="outline-3">
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<h3 id="org504edd4"><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-orgbd498e1" class="outline-3">
|
||||
<h3 id="orgbd498e1"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org0ae8b52" class="outline-3">
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||||
<h3 id="org0ae8b52"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orga88469b" class="outline-3">
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||||
<h3 id="orga88469b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org8af692a" class="outline-3">
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||||
<h3 id="org8af692a"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<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-org148c6ed" class="outline-3">
|
||||
<h3 id="org148c6ed"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org4011e24" class="outline-3">
|
||||
<h3 id="org4011e24"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<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
|
||||
@ -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-org3767877" class="outline-3">
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||||
<h3 id="org3767877"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org727f476" class="outline-3">
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||||
<h3 id="org727f476"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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||||
<div id="outline-container-orgdb0e35a" class="outline-3">
|
||||
<h3 id="orgdb0e35a"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgdc87d06" class="outline-3">
|
||||
<h3 id="orgdc87d06"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<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="orgbec2300">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orga247758">=context=</a> contains the global
|
||||
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-org86ea6fd" class="outline-3">
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||||
<h3 id="org86ea6fd"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org8fb9afd" class="outline-3">
|
||||
<h3 id="org8fb9afd"><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-org2ce4219" class="outline-3">
|
||||
<h3 id="org2ce4219"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org8976aae" class="outline-3">
|
||||
<h3 id="org8976aae"><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="#orgbec2300"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orga247758"><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-orgf6c8723" class="outline-3">
|
||||
<h3 id="orgf6c8723"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org313d3e9" class="outline-3">
|
||||
<h3 id="org313d3e9"><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-org9d3db26" class="outline-3">
|
||||
<h3 id="org9d3db26"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org3ebed2c" class="outline-3">
|
||||
<h3 id="org3ebed2c"><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="#orgbec2300"><code>context</code></a> variable.
|
||||
specified in the <a href="#orga247758"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f3c906" class="outline-3">
|
||||
<h3 id="org7f3c906"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgde8555a" class="outline-3">
|
||||
<h3 id="orgde8555a"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org0abddc9">1. Introduction</a></li>
|
||||
<li><a href="#orge474659">2. Context</a>
|
||||
<li><a href="#org36be85f">1. Introduction</a></li>
|
||||
<li><a href="#org2bd0e72">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2c20c4a">2.1. Constant data</a>
|
||||
<li><a href="#org2afd740">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgcac3430">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb7375ba">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4f8cd3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5d2561a">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org0a2d59e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc69b777">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94b986e">2.1.2. Access functions</a>
|
||||
<li><a href="#org29e18d1">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgba2446b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgddd57ed">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb80990a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org916ce2d">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15545a1">2.2. Computed data</a>
|
||||
<li><a href="#org30b05b1">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orge93d613">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc5b03ae">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc5cbf88">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org1a6d94a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org74e0d64">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org4c9adfc">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9437ca6">3. Radial part</a>
|
||||
<li><a href="#orgee714f6">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgef6b7e2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1f34e1e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org075901e">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org7d89619">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5eefe64">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2a308f5">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8b99ae">4. Polynomial part</a>
|
||||
<li><a href="#orge2760e5">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc60ae72">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org069dcf7">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7dac788">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org80e6489">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a61d2b">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgacfaf93">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org2f343e8">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org60bd019">5.2. Values only</a>
|
||||
<li><a href="#orgadc96a1">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orge764bb3">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb76951c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1d5dc24">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org480de5c">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org27869f7">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5068458">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org71af21d">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2315f2a">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org7d9324f">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgc135cf3">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgff0bb38">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orga1eb8f3">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgbdef8b7">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org6d10d32">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgd8cf850">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-org0abddc9" class="outline-2">
|
||||
<h2 id="org0abddc9"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org36be85f" class="outline-2">
|
||||
<h2 id="org36be85f"><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-orge474659" class="outline-2">
|
||||
<h2 id="orge474659"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org2bd0e72" class="outline-2">
|
||||
<h2 id="org2bd0e72"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2c20c4a" class="outline-3">
|
||||
<h3 id="org2c20c4a"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org2afd740" class="outline-3">
|
||||
<h3 id="org2afd740"><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="orge31f86c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc88ceb2" 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="org3a3fc96"><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="org0cd0bcd"><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="org053084b"><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="orgf4fa1b3"><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-orgcac3430" class="outline-4">
|
||||
<h4 id="orgcac3430"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb7375ba" class="outline-4">
|
||||
<h4 id="orgb7375ba"><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="#orge474659">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org2bd0e72">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4f8cd3" class="outline-5">
|
||||
<h5 id="orgd4f8cd3"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org0a2d59e" class="outline-5">
|
||||
<h5 id="org0a2d59e"><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-org5d2561a" class="outline-5">
|
||||
<h5 id="org5d2561a"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc69b777" class="outline-5">
|
||||
<h5 id="orgc69b777"><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-org94b986e" class="outline-4">
|
||||
<h4 id="org94b986e"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org29e18d1" class="outline-4">
|
||||
<h4 id="org29e18d1"><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="#orge474659">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org2bd0e72">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba2446b" class="outline-5">
|
||||
<h5 id="orgba2446b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb80990a" class="outline-5">
|
||||
<h5 id="orgb80990a"><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-orgddd57ed" class="outline-5">
|
||||
<h5 id="orgddd57ed"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org916ce2d" class="outline-5">
|
||||
<h5 id="org916ce2d"><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-org15545a1" class="outline-3">
|
||||
<h3 id="org15545a1"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org30b05b1" class="outline-3">
|
||||
<h3 id="org30b05b1"><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-orge93d613" class="outline-4">
|
||||
<h4 id="orge93d613"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org1a6d94a" class="outline-4">
|
||||
<h4 id="org1a6d94a"><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-orgc5b03ae" class="outline-4">
|
||||
<h4 id="orgc5b03ae"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org74e0d64" class="outline-4">
|
||||
<h4 id="org74e0d64"><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-orgc5cbf88" class="outline-4">
|
||||
<h4 id="orgc5cbf88"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org4c9adfc" class="outline-4">
|
||||
<h4 id="org4c9adfc"><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="#org1f34e1e">3.2</a>.
|
||||
See section <a href="#org5eefe64">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org1f34e1e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org075901e">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org2a308f5">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org075901e">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="#org4a61d2b">5</a>.
|
||||
See section <a href="#orgacfaf93">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="#org4a61d2b">5</a>.
|
||||
the current coordinates. See section <a href="#orgacfaf93">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9437ca6" class="outline-2">
|
||||
<h2 id="org9437ca6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgee714f6" class="outline-2">
|
||||
<h2 id="orgee714f6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgef6b7e2" class="outline-3">
|
||||
<h3 id="orgef6b7e2"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org7d89619" class="outline-3">
|
||||
<h3 id="org7d89619"><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-org1f34e1e" class="outline-3">
|
||||
<h3 id="org1f34e1e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org5eefe64" class="outline-3">
|
||||
<h3 id="org5eefe64"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org90eaf83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a69c2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org075901e" class="outline-3">
|
||||
<h3 id="org075901e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org2a308f5" class="outline-3">
|
||||
<h3 id="org2a308f5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org3596527" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7dda9de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8b99ae" class="outline-2">
|
||||
<h2 id="orga8b99ae"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge2760e5" class="outline-2">
|
||||
<h2 id="orge2760e5"><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-orgc60ae72" class="outline-3">
|
||||
<h3 id="orgc60ae72"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7dac788" class="outline-3">
|
||||
<h3 id="org7dac788"><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="orgbbc3ecc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5d1cf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org069dcf7" class="outline-3">
|
||||
<h3 id="org069dcf7"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org80e6489" class="outline-3">
|
||||
<h3 id="org80e6489"><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="orgf2d0865" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb898a40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a61d2b" class="outline-2">
|
||||
<h2 id="org4a61d2b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgacfaf93" class="outline-2">
|
||||
<h2 id="orgacfaf93"><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-org2f343e8" class="outline-3">
|
||||
<h3 id="org2f343e8"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orgadc96a1" class="outline-3">
|
||||
<h3 id="orgadc96a1"><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
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60bd019" class="outline-3">
|
||||
<h3 id="org60bd019"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orge764bb3" class="outline-3">
|
||||
<h3 id="orge764bb3"><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-orgb76951c" class="outline-4">
|
||||
<h4 id="orgb76951c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org27869f7" class="outline-4">
|
||||
<h4 id="org27869f7"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org70f4c0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb4842bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d5dc24" class="outline-4">
|
||||
<h4 id="org1d5dc24"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5068458" class="outline-4">
|
||||
<h4 id="org5068458"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org375917c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26ab1ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org480de5c" class="outline-4">
|
||||
<h4 id="org480de5c"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org71af21d" class="outline-4">
|
||||
<h4 id="org71af21d"><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> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2315f2a" class="outline-3">
|
||||
<h3 id="org2315f2a"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org7d9324f" class="outline-3">
|
||||
<h3 id="org7d9324f"><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-orgc135cf3" class="outline-4">
|
||||
<h4 id="orgc135cf3"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgbdef8b7" class="outline-4">
|
||||
<h4 id="orgbdef8b7"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org5970f14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d99f3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff0bb38" class="outline-4">
|
||||
<h4 id="orgff0bb38"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6d10d32" class="outline-4">
|
||||
<h4 id="org6d10d32"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org8a63506" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73a2c53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga1eb8f3" class="outline-4">
|
||||
<h4 id="orga1eb8f3"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgd8cf850" class="outline-4">
|
||||
<h4 id="orgd8cf850"><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> (
|
||||
@ -4364,7 +4364,7 @@ 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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org841d445">-</a></li>
|
||||
<li><a href="#orge8a98cd">1. Data types</a>
|
||||
<li><a href="#org0c84805">-</a></li>
|
||||
<li><a href="#orgfcb9146">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org8a3e86a">1.1. Vector</a></li>
|
||||
<li><a href="#org5311c40">1.2. Matrix</a></li>
|
||||
<li><a href="#org9d35922">1.3. Tensor</a></li>
|
||||
<li><a href="#orgece20ea">1.4. Reshaping</a>
|
||||
<li><a href="#orgb6ecb17">1.1. Vector</a></li>
|
||||
<li><a href="#orge42d935">1.2. Matrix</a></li>
|
||||
<li><a href="#org6c87e53">1.3. Tensor</a></li>
|
||||
<li><a href="#org2b032bb">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb0d93b">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org081a8d7">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orged16bd3">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgb8ce505">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9de1842">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org23a3f88">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgfbae897">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org04936c3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org466ad1c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0412269">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgcebe849">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org98ad5d3">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04cffad">1.5. Access macros</a></li>
|
||||
<li><a href="#orga3038df">1.6. Set all elements</a>
|
||||
<li><a href="#orgc772480">1.5. Access macros</a></li>
|
||||
<li><a href="#org0bc5cd4">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb79ff6">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0151737">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga505086">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org27271a3">1.6.1. Vector</a></li>
|
||||
<li><a href="#org14728ff">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org604776a">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87fb0c6">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgc643532">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgb4f6e1d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org7f5e2f1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f80834">2. Matrix operations</a>
|
||||
<li><a href="#org0d1349b">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org1691a4c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org2730e6a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6e08d75">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9e58b66">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org598fbab">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org3e1db05">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org79ac06a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org34a273d">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3563bb2">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6c73721">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgde90d25">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgc016624">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcabda3">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org8d843df">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99e9487">3. Utilities</a></li>
|
||||
<li><a href="#orgad2f89b">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org841d445" class="outline-2">
|
||||
<h2 id="org841d445">-</h2>
|
||||
<div class="outline-text-2" id="text-org841d445">
|
||||
<div id="outline-container-org0c84805" class="outline-2">
|
||||
<h2 id="org0c84805">-</h2>
|
||||
<div class="outline-text-2" id="text-org0c84805">
|
||||
<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-orge8a98cd" class="outline-2">
|
||||
<h2 id="orge8a98cd"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgfcb9146" class="outline-2">
|
||||
<h2 id="orgfcb9146"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8a3e86a" class="outline-3">
|
||||
<h3 id="org8a3e86a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb6ecb17" class="outline-3">
|
||||
<h3 id="orgb6ecb17"><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-org5311c40" class="outline-3">
|
||||
<h3 id="org5311c40"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orge42d935" class="outline-3">
|
||||
<h3 id="orge42d935"><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-org9d35922" class="outline-3">
|
||||
<h3 id="org9d35922"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org6c87e53" class="outline-3">
|
||||
<h3 id="org6c87e53"><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-orgece20ea" class="outline-3">
|
||||
<h3 id="orgece20ea"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2b032bb" class="outline-3">
|
||||
<h3 id="org2b032bb"><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-orgdb0d93b" class="outline-4">
|
||||
<h4 id="orgdb0d93b"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgfbae897" class="outline-4">
|
||||
<h4 id="orgfbae897"><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-org081a8d7" class="outline-4">
|
||||
<h4 id="org081a8d7"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org04936c3" class="outline-4">
|
||||
<h4 id="org04936c3"><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-orged16bd3" class="outline-4">
|
||||
<h4 id="orged16bd3"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org466ad1c" class="outline-4">
|
||||
<h4 id="org466ad1c"><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-orgb8ce505" class="outline-4">
|
||||
<h4 id="orgb8ce505"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org0412269" class="outline-4">
|
||||
<h4 id="org0412269"><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-org9de1842" class="outline-4">
|
||||
<h4 id="org9de1842"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgcebe849" class="outline-4">
|
||||
<h4 id="orgcebe849"><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-org23a3f88" class="outline-4">
|
||||
<h4 id="org23a3f88"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org98ad5d3" class="outline-4">
|
||||
<h4 id="org98ad5d3"><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-org04cffad" class="outline-3">
|
||||
<h3 id="org04cffad"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgc772480" class="outline-3">
|
||||
<h3 id="orgc772480"><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-orga3038df" class="outline-3">
|
||||
<h3 id="orga3038df"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org0bc5cd4" class="outline-3">
|
||||
<h3 id="org0bc5cd4"><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-orgdb79ff6" class="outline-4">
|
||||
<h4 id="orgdb79ff6"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org27271a3" class="outline-4">
|
||||
<h4 id="org27271a3"><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-org0151737" class="outline-4">
|
||||
<h4 id="org0151737"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org14728ff" class="outline-4">
|
||||
<h4 id="org14728ff"><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-orga505086" class="outline-4">
|
||||
<h4 id="orga505086"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org604776a" class="outline-4">
|
||||
<h4 id="org604776a"><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-org87fb0c6" class="outline-3">
|
||||
<h3 id="org87fb0c6"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgb4f6e1d" class="outline-3">
|
||||
<h3 id="orgb4f6e1d"><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-orgc643532" class="outline-3">
|
||||
<h3 id="orgc643532"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org7f5e2f1" class="outline-3">
|
||||
<h3 id="org7f5e2f1"><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-org2f80834" class="outline-2">
|
||||
<h2 id="org2f80834"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0d1349b" class="outline-2">
|
||||
<h2 id="org0d1349b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1691a4c" class="outline-3">
|
||||
<h3 id="org1691a4c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org3e1db05" class="outline-3">
|
||||
<h3 id="org3e1db05"><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="org0ef9fd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1d045b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2730e6a" class="outline-3">
|
||||
<h3 id="org2730e6a"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org79ac06a" class="outline-3">
|
||||
<h3 id="org79ac06a"><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="orgf43233e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82b69ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e08d75" class="outline-3">
|
||||
<h3 id="org6e08d75"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org34a273d" class="outline-3">
|
||||
<h3 id="org34a273d"><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="org12e10c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org136e395" 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-org9e58b66" class="outline-3">
|
||||
<h3 id="org9e58b66"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org3563bb2" class="outline-3">
|
||||
<h3 id="org3563bb2"><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="orgf6ca255" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29bacdd" 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-org598fbab" class="outline-3">
|
||||
<h3 id="org598fbab"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org6c73721" class="outline-3">
|
||||
<h3 id="org6c73721"><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="org94e8972" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org258b717" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde90d25" class="outline-4">
|
||||
<h4 id="orgde90d25"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgc016624" class="outline-4">
|
||||
<h4 id="orgc016624"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcabda3" class="outline-3">
|
||||
<h3 id="orgdcabda3"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org8d843df" class="outline-3">
|
||||
<h3 id="org8d843df"><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-org99e9487" class="outline-2">
|
||||
<h2 id="org99e9487"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgad2f89b" class="outline-2">
|
||||
<h2 id="orgad2f89b"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org83d4a18">1. Context handling</a>
|
||||
<li><a href="#org328df59">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgdecf733">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ef0580">1.2. Creation</a></li>
|
||||
<li><a href="#orgdf8a6f9">1.3. Locking</a></li>
|
||||
<li><a href="#org493aed4">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgc43eee8">1.5. Destroy</a></li>
|
||||
<li><a href="#orgd96c330">1.1. Data structure</a></li>
|
||||
<li><a href="#org214b479">1.2. Creation</a></li>
|
||||
<li><a href="#org4034162">1.3. Locking</a></li>
|
||||
<li><a href="#org3a19d47">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6f5a129">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d4a18" class="outline-2">
|
||||
<h2 id="org83d4a18"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org328df59" class="outline-2">
|
||||
<h2 id="org328df59"><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="org9efba02"><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="orgf27067b"><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-orgdecf733" class="outline-3">
|
||||
<h3 id="orgdecf733"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd96c330" class="outline-3">
|
||||
<h3 id="orgd96c330"><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="#org9ef0580"><code>qmckl_context_create</code></a> <a href="#orgc43eee8"><code>qmckl_context_destroy</code></a> and <a href="#org493aed4"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org214b479"><code>qmckl_context_create</code></a> <a href="#org6f5a129"><code>qmckl_context_destroy</code></a> and <a href="#org3a19d47"><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-org9ef0580" class="outline-3">
|
||||
<h3 id="org9ef0580"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org214b479" class="outline-3">
|
||||
<h3 id="org214b479"><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-orgdf8a6f9" class="outline-3">
|
||||
<h3 id="orgdf8a6f9"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org4034162" class="outline-3">
|
||||
<h3 id="org4034162"><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-org493aed4" class="outline-3">
|
||||
<h3 id="org493aed4"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org3a19d47" class="outline-3">
|
||||
<h3 id="org3a19d47"><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-orgc43eee8" class="outline-3">
|
||||
<h3 id="orgc43eee8"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org6f5a129" class="outline-3">
|
||||
<h3 id="org6f5a129"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#orgc5f0b53">1. Context</a>
|
||||
<li><a href="#org26a3bc5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org950524f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc8a4ced">1.2. Access functions</a></li>
|
||||
<li><a href="#org6e2a3d4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbb5c9c6">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3d2522c">1.5. Test</a></li>
|
||||
<li><a href="#org54b70f7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe5442c">1.2. Access functions</a></li>
|
||||
<li><a href="#org6eedc51">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbe94bf2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga6f30c8">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80962a6">2. Computation</a>
|
||||
<li><a href="#org7895e2c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8b4b2a1">2.1. Determinant matrix</a>
|
||||
<li><a href="#org9f5c2f1">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga26ff3f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcecefbe">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga986762">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org60490a7">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2eb244c">2.1.5. Test</a></li>
|
||||
<li><a href="#org9e8be0c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7ac7472">2.1.2. Provide</a></li>
|
||||
<li><a href="#org608f372">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf75e62a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgc3e9609">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6284ea6">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org63abce0">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgea8ae6b">2.2.1. Get</a></li>
|
||||
<li><a href="#org29f028f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org09017ea">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd0f3d29">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org7f20144">2.2.1. Get</a></li>
|
||||
<li><a href="#org020bc6d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2cfa211">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbc942e1">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-orgc5f0b53" class="outline-2">
|
||||
<h2 id="orgc5f0b53"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org26a3bc5" class="outline-2">
|
||||
<h2 id="org26a3bc5"><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-org950524f" class="outline-3">
|
||||
<h3 id="org950524f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org54b70f7" class="outline-3">
|
||||
<h3 id="org54b70f7"><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-orgc8a4ced" class="outline-3">
|
||||
<h3 id="orgc8a4ced"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfe5442c" class="outline-3">
|
||||
<h3 id="orgfe5442c"><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-org6e2a3d4" class="outline-3">
|
||||
<h3 id="org6e2a3d4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6eedc51" class="outline-3">
|
||||
<h3 id="org6eedc51"><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-orgbb5c9c6" class="outline-3">
|
||||
<h3 id="orgbb5c9c6"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgbe94bf2" class="outline-3">
|
||||
<h3 id="orgbe94bf2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org3d2522c" class="outline-3">
|
||||
<h3 id="org3d2522c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga6f30c8" class="outline-3">
|
||||
<h3 id="orga6f30c8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org80962a6" class="outline-2">
|
||||
<h2 id="org80962a6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7895e2c" class="outline-2">
|
||||
<h2 id="org7895e2c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8b4b2a1" class="outline-3">
|
||||
<h3 id="org8b4b2a1"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org9f5c2f1" class="outline-3">
|
||||
<h3 id="org9f5c2f1"><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-orga26ff3f" class="outline-4">
|
||||
<h4 id="orga26ff3f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9e8be0c" class="outline-4">
|
||||
<h4 id="org9e8be0c"><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-orgcecefbe" class="outline-4">
|
||||
<h4 id="orgcecefbe"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7ac7472" class="outline-4">
|
||||
<h4 id="org7ac7472"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga986762" class="outline-4">
|
||||
<h4 id="orga986762"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org608f372" class="outline-4">
|
||||
<h4 id="org608f372"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org6a7eec4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgba1527d" 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-org60490a7" class="outline-4">
|
||||
<h4 id="org60490a7"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf75e62a" class="outline-4">
|
||||
<h4 id="orgf75e62a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org0c4ec55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga81980e" 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-org2eb244c" class="outline-4">
|
||||
<h4 id="org2eb244c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgc3e9609" class="outline-4">
|
||||
<h4 id="orgc3e9609"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6284ea6" class="outline-3">
|
||||
<h3 id="org6284ea6"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org63abce0" class="outline-3">
|
||||
<h3 id="org63abce0"><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-orgea8ae6b" class="outline-4">
|
||||
<h4 id="orgea8ae6b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7f20144" class="outline-4">
|
||||
<h4 id="org7f20144"><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-org29f028f" class="outline-4">
|
||||
<h4 id="org29f028f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org020bc6d" class="outline-4">
|
||||
<h4 id="org020bc6d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09017ea" class="outline-4">
|
||||
<h4 id="org09017ea"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org2cfa211" class="outline-4">
|
||||
<h4 id="org2cfa211"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org70a466b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf6c6b66" 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-orgd0f3d29" class="outline-4">
|
||||
<h4 id="orgd0f3d29"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgbc942e1" class="outline-4">
|
||||
<h4 id="orgbc942e1"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orga6c8e98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31fcad9" 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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#orgf3f789b">1. Squared distance</a>
|
||||
<li><a href="#org9109cdd">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgff1cbc4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org4a50937">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0f18794">1.1.1. Performance</a></li>
|
||||
<li><a href="#org34bcc32">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org496bf34">2. Distance</a>
|
||||
<li><a href="#org7023ebb">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga9e2e1d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgde176e7">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3000f0a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org41e0d5f">2.1.2. C header</a></li>
|
||||
<li><a href="#org67ea315">2.1.3. Source</a></li>
|
||||
<li><a href="#org4f740c3">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4b96a7c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org07ca3f3">2.1.2. C header</a></li>
|
||||
<li><a href="#org34435ac">2.1.3. Source</a></li>
|
||||
<li><a href="#org7c57e84">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9305f42">3. Rescaled Distance</a>
|
||||
<li><a href="#orgd663973">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5ac3ff">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgcc81287">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb5f0ddf">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org21a1138">3.1.2. C header</a></li>
|
||||
<li><a href="#org03e63ef">3.1.3. Source</a></li>
|
||||
<li><a href="#org39ef14d">3.1.4. Performance</a></li>
|
||||
<li><a href="#orge9034eb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgea53df5">3.1.2. C header</a></li>
|
||||
<li><a href="#org495ed95">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd418d0e">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org248b726">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org3dd9e99">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org42a4eaf">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org6f1f8b7">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3f789b" class="outline-2">
|
||||
<h2 id="orgf3f789b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org9109cdd" class="outline-2">
|
||||
<h2 id="org9109cdd"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgff1cbc4" class="outline-3">
|
||||
<h3 id="orgff1cbc4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org4a50937" class="outline-3">
|
||||
<h3 id="org4a50937"><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="orgb50157b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31333ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f18794" class="outline-4">
|
||||
<h4 id="org0f18794"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org34bcc32" class="outline-4">
|
||||
<h4 id="org34bcc32"><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-org496bf34" class="outline-2">
|
||||
<h2 id="org496bf34"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org7023ebb" class="outline-2">
|
||||
<h2 id="org7023ebb"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga9e2e1d" class="outline-3">
|
||||
<h3 id="orga9e2e1d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgde176e7" class="outline-3">
|
||||
<h3 id="orgde176e7"><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="org4f2dd5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org293944d" 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-org3000f0a" class="outline-4">
|
||||
<h4 id="org3000f0a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4b96a7c" class="outline-4">
|
||||
<h4 id="org4b96a7c"><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-org41e0d5f" class="outline-4">
|
||||
<h4 id="org41e0d5f"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org07ca3f3" class="outline-4">
|
||||
<h4 id="org07ca3f3"><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-org67ea315" class="outline-4">
|
||||
<h4 id="org67ea315"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org34435ac" class="outline-4">
|
||||
<h4 id="org34435ac"><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-org4f740c3" class="outline-4">
|
||||
<h4 id="org4f740c3"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7c57e84" class="outline-4">
|
||||
<h4 id="org7c57e84"><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-org9305f42" class="outline-2">
|
||||
<h2 id="org9305f42"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgd663973" class="outline-2">
|
||||
<h2 id="orgd663973"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf5ac3ff" class="outline-3">
|
||||
<h3 id="orgf5ac3ff"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgcc81287" class="outline-3">
|
||||
<h3 id="orgcc81287"><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="org4dea6b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5d9db6" 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-orgb5f0ddf" class="outline-4">
|
||||
<h4 id="orgb5f0ddf"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge9034eb" class="outline-4">
|
||||
<h4 id="orge9034eb"><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-org21a1138" class="outline-4">
|
||||
<h4 id="org21a1138"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgea53df5" class="outline-4">
|
||||
<h4 id="orgea53df5"><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-org03e63ef" class="outline-4">
|
||||
<h4 id="org03e63ef"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org495ed95" class="outline-4">
|
||||
<h4 id="org495ed95"><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-org39ef14d" class="outline-4">
|
||||
<h4 id="org39ef14d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd418d0e" class="outline-4">
|
||||
<h4 id="orgd418d0e"><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-org248b726" class="outline-2">
|
||||
<h2 id="org248b726"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org3dd9e99" class="outline-2">
|
||||
<h2 id="org3dd9e99"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org42a4eaf" class="outline-3">
|
||||
<h3 id="org42a4eaf"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org6f1f8b7" class="outline-3">
|
||||
<h3 id="org6f1f8b7"><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="org12b4417" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1832567" 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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org6b21aba">1. Context</a>
|
||||
<li><a href="#org8ce7abb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org21a8762">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbfa25a6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga00cf6f">1.3. Access functions</a>
|
||||
<li><a href="#org9bde3d9">1.1. Data structure</a></li>
|
||||
<li><a href="#org474b389">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7f3bf68">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge42156e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org5a8d088">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2bbec4a">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orge077087">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6c01e53">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2d8d89d">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d064e9">1.4. Test</a></li>
|
||||
<li><a href="#org581a67f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5be939f">2. Computation</a>
|
||||
<li><a href="#org5837e41">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4e2db2b">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org6d01cb0">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org19b5173">2.1.1. Get</a></li>
|
||||
<li><a href="#org2554f2a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org81192b1">2.1.3. Test</a></li>
|
||||
<li><a href="#org57528e2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgde4236b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org38d4b6f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27eaae8">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org326a932">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org77019da">2.2.1. Get</a></li>
|
||||
<li><a href="#org8878dba">2.2.2. Compute</a></li>
|
||||
<li><a href="#org01d4e0c">2.2.3. Test</a></li>
|
||||
<li><a href="#org4522fb1">2.2.1. Get</a></li>
|
||||
<li><a href="#org0172aa2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2bddee7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c480f7">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org2771320">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7695ee3">2.3.1. Get</a></li>
|
||||
<li><a href="#orgef4b4b1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2dab91c">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb7107ec">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfed1585">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga7ed529">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e823f1">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgf0ea9cc">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4a12e4d">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc177df0">2.4.2. Compute</a></li>
|
||||
<li><a href="#org458c813">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb096de2">2.4.1. Get</a></li>
|
||||
<li><a href="#orgde9c829">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc716864">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd0918dd">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org8415642">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b21aba" class="outline-2">
|
||||
<h2 id="org6b21aba"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8ce7abb" class="outline-2">
|
||||
<h2 id="org8ce7abb"><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-org21a8762" class="outline-3">
|
||||
<h3 id="org21a8762"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9bde3d9" class="outline-3">
|
||||
<h3 id="org9bde3d9"><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-orgbfa25a6" class="outline-3">
|
||||
<h3 id="orgbfa25a6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org474b389" class="outline-3">
|
||||
<h3 id="org474b389"><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-orga00cf6f" class="outline-3">
|
||||
<h3 id="orga00cf6f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org7f3bf68" class="outline-3">
|
||||
<h3 id="org7f3bf68"><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-orge42156e" class="outline-4">
|
||||
<h4 id="orge42156e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orge077087" class="outline-4">
|
||||
<h4 id="orge077087"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a8d088" class="outline-4">
|
||||
<h4 id="org5a8d088"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org6c01e53" class="outline-4">
|
||||
<h4 id="org6c01e53"><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-org2bbec4a" class="outline-4">
|
||||
<h4 id="org2bbec4a"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org2d8d89d" class="outline-4">
|
||||
<h4 id="org2d8d89d"><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-org1d064e9" class="outline-3">
|
||||
<h3 id="org1d064e9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org581a67f" class="outline-3">
|
||||
<h3 id="org581a67f"><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-org5be939f" class="outline-2">
|
||||
<h2 id="org5be939f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5837e41" class="outline-2">
|
||||
<h2 id="org5837e41"><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
|
||||
@ -870,24 +870,27 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e2db2b" class="outline-3">
|
||||
<h3 id="org4e2db2b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org6d01cb0" class="outline-3">
|
||||
<h3 id="org6d01cb0"><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-org19b5173" class="outline-4">
|
||||
<h4 id="org19b5173"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org57528e2" class="outline-4">
|
||||
<h4 id="org57528e2"><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>);
|
||||
<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>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2554f2a" class="outline-4">
|
||||
<h4 id="org2554f2a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgde4236b" class="outline-4">
|
||||
<h4 id="orgde4236b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd2568be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc360f46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,15 +995,15 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81192b1" class="outline-4">
|
||||
<h4 id="org81192b1"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org38d4b6f" class="outline-4">
|
||||
<h4 id="org38d4b6f"><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>));
|
||||
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance</span>[walk_num * elec_num * elec_num];
|
||||
rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num * elec_num);
|
||||
|
||||
// <span style="color: #b22222;">(e1,e2,w)</span>
|
||||
// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
||||
@ -1027,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27eaae8" class="outline-3">
|
||||
<h3 id="org27eaae8"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org326a932" class="outline-3">
|
||||
<h3 id="org326a932"><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 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77019da" class="outline-4">
|
||||
<h4 id="org77019da"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4522fb1" class="outline-4">
|
||||
<h4 id="org4522fb1"><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 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8878dba" class="outline-4">
|
||||
<h4 id="org8878dba"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0172aa2" class="outline-4">
|
||||
<h4 id="org0172aa2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge360939" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc7470c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01d4e0c" class="outline-4">
|
||||
<h4 id="org01d4e0c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2bddee7" class="outline-4">
|
||||
<h4 id="org2bddee7"><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 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5c480f7" class="outline-3">
|
||||
<h3 id="org5c480f7"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org2771320" class="outline-3">
|
||||
<h3 id="org2771320"><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-org7695ee3" class="outline-4">
|
||||
<h4 id="org7695ee3"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7107ec" class="outline-4">
|
||||
<h4 id="orgb7107ec"><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 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef4b4b1" class="outline-4">
|
||||
<h4 id="orgef4b4b1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfed1585" class="outline-4">
|
||||
<h4 id="orgfed1585"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga52aa1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c76a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dab91c" class="outline-4">
|
||||
<h4 id="org2dab91c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orga7ed529" class="outline-4">
|
||||
<h4 id="orga7ed529"><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 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e823f1" class="outline-3">
|
||||
<h3 id="org5e823f1"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgf0ea9cc" class="outline-3">
|
||||
<h3 id="orgf0ea9cc"><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 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a12e4d" class="outline-4">
|
||||
<h4 id="org4a12e4d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb096de2" class="outline-4">
|
||||
<h4 id="orgb096de2"><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 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc177df0" class="outline-4">
|
||||
<h4 id="orgc177df0"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgde9c829" class="outline-4">
|
||||
<h4 id="orgde9c829"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgeaf3c83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38d7005" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org458c813" class="outline-4">
|
||||
<h4 id="org458c813"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgc716864" class="outline-4">
|
||||
<h4 id="orgc716864"><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 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0918dd" class="outline-3">
|
||||
<h3 id="orgd0918dd"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org8415642" class="outline-3">
|
||||
<h3 id="org8415642"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#orgb9a08ad">-</a></li>
|
||||
<li><a href="#org4135561">1. Decoding errors</a></li>
|
||||
<li><a href="#org2816ee0">2. Data structure in context</a></li>
|
||||
<li><a href="#org1ec16c9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org7527f87">4. Get the error</a></li>
|
||||
<li><a href="#orgc85d5dd">5. Failing</a></li>
|
||||
<li><a href="#org8ecafd5">6. Last error</a>
|
||||
<li><a href="#org94a09bd">-</a></li>
|
||||
<li><a href="#org5909661">1. Decoding errors</a></li>
|
||||
<li><a href="#orge81e3c7">2. Data structure in context</a></li>
|
||||
<li><a href="#org57e64bd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9778006">4. Get the error</a></li>
|
||||
<li><a href="#org86ab880">5. Failing</a></li>
|
||||
<li><a href="#orgc7fdccc">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orga95831c">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6c406d1">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc7a0ec">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgb640252">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9fc3a3">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org613eaac">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9a08ad" class="outline-2">
|
||||
<h2 id="orgb9a08ad">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb9a08ad">
|
||||
<div id="outline-container-org94a09bd" class="outline-2">
|
||||
<h2 id="org94a09bd">-</h2>
|
||||
<div class="outline-text-2" id="text-org94a09bd">
|
||||
<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="org22ac99f"><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="orgb0fe659"><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="org3fd2112" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81e57ae" 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-org4135561" class="outline-2">
|
||||
<h2 id="org4135561"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org5909661" class="outline-2">
|
||||
<h2 id="org5909661"><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-org2816ee0" class="outline-2">
|
||||
<h2 id="org2816ee0"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge81e3c7" class="outline-2">
|
||||
<h2 id="orge81e3c7"><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-org1ec16c9" class="outline-2">
|
||||
<h2 id="org1ec16c9"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org57e64bd" class="outline-2">
|
||||
<h2 id="org57e64bd"><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-org7527f87" class="outline-2">
|
||||
<h2 id="org7527f87"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org9778006" class="outline-2">
|
||||
<h2 id="org9778006"><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-orgc85d5dd" class="outline-2">
|
||||
<h2 id="orgc85d5dd"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org86ab880" class="outline-2">
|
||||
<h2 id="org86ab880"><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-org8ecafd5" class="outline-2">
|
||||
<h2 id="org8ecafd5"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgc7fdccc" class="outline-2">
|
||||
<h2 id="orgc7fdccc"><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-orga95831c" class="outline-3">
|
||||
<h3 id="orga95831c"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6c406d1" class="outline-3">
|
||||
<h3 id="org6c406d1"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc7a0ec" class="outline-2">
|
||||
<h2 id="orgbc7a0ec"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgb640252" class="outline-2">
|
||||
<h2 id="orgb640252"><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-orgb9fc3a3" class="outline-3">
|
||||
<h3 id="orgb9fc3a3"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org613eaac" class="outline-3">
|
||||
<h3 id="org613eaac"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org8aa5040">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org3b56a8e">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orge7f3867">1.1. Python</a></li>
|
||||
<li><a href="#orga3d70b2">1.2. C</a></li>
|
||||
<li><a href="#org25a4469">1.3. Fortran</a></li>
|
||||
<li><a href="#orga0abb28">1.1. Python</a></li>
|
||||
<li><a href="#orgf097ed2">1.2. C</a></li>
|
||||
<li><a href="#orgab71afe">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d5a435">2. Fortran</a>
|
||||
<li><a href="#org72efb4a">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org07ed29d">2.1. Checking errors</a></li>
|
||||
<li><a href="#org20bb689">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org6dc083f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org366833b">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aa5040" class="outline-2">
|
||||
<h2 id="org8aa5040"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org3b56a8e" class="outline-2">
|
||||
<h2 id="org3b56a8e"><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-orge7f3867" class="outline-3">
|
||||
<h3 id="orge7f3867"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orga0abb28" class="outline-3">
|
||||
<h3 id="orga0abb28"><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-orga3d70b2" class="outline-3">
|
||||
<h3 id="orga3d70b2"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgf097ed2" class="outline-3">
|
||||
<h3 id="orgf097ed2"><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-org25a4469" class="outline-3">
|
||||
<h3 id="org25a4469"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgab71afe" class="outline-3">
|
||||
<h3 id="orgab71afe"><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-org2d5a435" class="outline-2">
|
||||
<h2 id="org2d5a435"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org72efb4a" class="outline-2">
|
||||
<h2 id="org72efb4a"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org07ed29d" class="outline-3">
|
||||
<h3 id="org07ed29d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org6dc083f" class="outline-3">
|
||||
<h3 id="org6dc083f"><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="org8c120e5"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org59ac130"><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-org20bb689" class="outline-3">
|
||||
<h3 id="org20bb689"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org366833b" class="outline-3">
|
||||
<h3 id="org366833b"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#orgca4a253">1. Context</a>
|
||||
<li><a href="#orgc2f68e8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb075262">1.1. Data structure</a></li>
|
||||
<li><a href="#org7097038">1.2. Access functions</a></li>
|
||||
<li><a href="#orga46329b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgab053c1">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd854bd8">2. Computation</a>
|
||||
<li><a href="#orge600291">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc41bd1d">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgaa6b77d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf274cc">2.1.1. Get</a></li>
|
||||
<li><a href="#org1cfcb12">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9669e40">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc6dcf19">2.1.4. Test</a></li>
|
||||
<li><a href="#org1010602">2.1.1. Get</a></li>
|
||||
<li><a href="#org5ac6ccd">2.1.2. Provide</a></li>
|
||||
<li><a href="#org82b4414">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc9e3dab">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcded687">2.2. Potential energy</a>
|
||||
<li><a href="#orgad08565">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge3fb141">2.2.1. Get</a></li>
|
||||
<li><a href="#orge255c96">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd858bce">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org575c411">2.2.4. Test</a></li>
|
||||
<li><a href="#org690f1a9">2.2.1. Get</a></li>
|
||||
<li><a href="#orge847755">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc363959">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc235b6c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b009eb">2.3. Local energy</a>
|
||||
<li><a href="#org892dd73">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org14df012">2.3.1. Get</a></li>
|
||||
<li><a href="#org606a62f">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgefe3307">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org29066cd">2.3.4. Test</a></li>
|
||||
<li><a href="#org47812f2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcc85140">2.3.2. Provide</a></li>
|
||||
<li><a href="#org93c8f8b">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org3a11449">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a23cee">2.4. Drift vector</a>
|
||||
<li><a href="#orga18e7ba">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc30ef14">2.4.1. Get</a></li>
|
||||
<li><a href="#org7d0d5c2">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4a5e70a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5289f11">2.4.4. Test</a></li>
|
||||
<li><a href="#orgd3bf344">2.4.1. Get</a></li>
|
||||
<li><a href="#org33ab5e5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org10681cc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgce134c6">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-orgca4a253" class="outline-2">
|
||||
<h2 id="orgca4a253"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc2f68e8" class="outline-2">
|
||||
<h2 id="orgc2f68e8"><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-orgb075262" class="outline-3">
|
||||
<h3 id="orgb075262"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga46329b" class="outline-3">
|
||||
<h3 id="orga46329b"><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-org7097038" class="outline-3">
|
||||
<h3 id="org7097038"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgab053c1" class="outline-3">
|
||||
<h3 id="orgab053c1"><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-orgd854bd8" class="outline-2">
|
||||
<h2 id="orgd854bd8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge600291" class="outline-2">
|
||||
<h2 id="orge600291"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc41bd1d" class="outline-3">
|
||||
<h3 id="orgc41bd1d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgaa6b77d" class="outline-3">
|
||||
<h3 id="orgaa6b77d"><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-orgbf274cc" class="outline-4">
|
||||
<h4 id="orgbf274cc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1010602" class="outline-4">
|
||||
<h4 id="org1010602"><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-org1cfcb12" class="outline-4">
|
||||
<h4 id="org1cfcb12"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5ac6ccd" class="outline-4">
|
||||
<h4 id="org5ac6ccd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9669e40" class="outline-4">
|
||||
<h4 id="org9669e40"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org82b4414" class="outline-4">
|
||||
<h4 id="org82b4414"><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="orgd4bf40d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3045615" 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-orgc6dcf19" class="outline-4">
|
||||
<h4 id="orgc6dcf19"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc9e3dab" class="outline-4">
|
||||
<h4 id="orgc9e3dab"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcded687" class="outline-3">
|
||||
<h3 id="orgcded687"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgad08565" class="outline-3">
|
||||
<h3 id="orgad08565"><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-orge3fb141" class="outline-4">
|
||||
<h4 id="orge3fb141"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org690f1a9" class="outline-4">
|
||||
<h4 id="org690f1a9"><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-orge255c96" class="outline-4">
|
||||
<h4 id="orge255c96"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge847755" class="outline-4">
|
||||
<h4 id="orge847755"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd858bce" class="outline-4">
|
||||
<h4 id="orgd858bce"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgc363959" class="outline-4">
|
||||
<h4 id="orgc363959"><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="orgaaf6634" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga21010f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org575c411" class="outline-4">
|
||||
<h4 id="org575c411"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgc235b6c" class="outline-4">
|
||||
<h4 id="orgc235b6c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2b009eb" class="outline-3">
|
||||
<h3 id="org2b009eb"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org892dd73" class="outline-3">
|
||||
<h3 id="org892dd73"><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-org14df012" class="outline-4">
|
||||
<h4 id="org14df012"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org47812f2" class="outline-4">
|
||||
<h4 id="org47812f2"><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-org606a62f" class="outline-4">
|
||||
<h4 id="org606a62f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcc85140" class="outline-4">
|
||||
<h4 id="orgcc85140"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefe3307" class="outline-4">
|
||||
<h4 id="orgefe3307"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org93c8f8b" class="outline-4">
|
||||
<h4 id="org93c8f8b"><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="org093794d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7d6949" 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-org29066cd" class="outline-4">
|
||||
<h4 id="org29066cd"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org3a11449" class="outline-4">
|
||||
<h4 id="org3a11449"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4a23cee" class="outline-3">
|
||||
<h3 id="org4a23cee"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orga18e7ba" class="outline-3">
|
||||
<h3 id="orga18e7ba"><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-orgc30ef14" class="outline-4">
|
||||
<h4 id="orgc30ef14"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3bf344" class="outline-4">
|
||||
<h4 id="orgd3bf344"><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-org7d0d5c2" class="outline-4">
|
||||
<h4 id="org7d0d5c2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org33ab5e5" class="outline-4">
|
||||
<h4 id="org33ab5e5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a5e70a" class="outline-4">
|
||||
<h4 id="org4a5e70a"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org10681cc" class="outline-4">
|
||||
<h4 id="org10681cc"><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="org8d526b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3e7368" 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-org5289f11" class="outline-4">
|
||||
<h4 id="org5289f11"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgce134c6" class="outline-4">
|
||||
<h4 id="orgce134c6"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org6048907">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3f160d5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgab4c341">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbf60c23">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org3ae4ba8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org757aea7">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org03a3bcc">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb6484c4">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6048907" class="outline-2">
|
||||
<h2 id="org6048907"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org3ae4ba8" class="outline-2">
|
||||
<h2 id="org3ae4ba8"><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-org3f160d5" class="outline-2">
|
||||
<h2 id="org3f160d5"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org757aea7" class="outline-2">
|
||||
<h2 id="org757aea7"><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-orgab4c341" class="outline-2">
|
||||
<h2 id="orgab4c341"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org03a3bcc" class="outline-2">
|
||||
<h2 id="org03a3bcc"><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-orgbf60c23" class="outline-2">
|
||||
<h2 id="orgbf60c23"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgb6484c4" class="outline-2">
|
||||
<h2 id="orgb6484c4"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#orgabd25b9">1. Context</a>
|
||||
<li><a href="#orgc2557f7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org89b77ae">1.1. Data structure</a></li>
|
||||
<li><a href="#org79cfc6f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8f05072">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org704867e">1.4. Access functions</a>
|
||||
<li><a href="#orge224270">1.1. Data structure</a></li>
|
||||
<li><a href="#org6f136f0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org110104c">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org4e21660">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgba78fd0">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgd907467">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e77cbc">1.5. Update</a>
|
||||
<li><a href="#org0d0b6b0">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org0348ea7">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgb9e1605">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce34469">2. Computation</a>
|
||||
<li><a href="#org8bf088d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5823d2e">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org67357b4">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org61d1676">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgc9a2fca">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga281fca">2.2.1. Get</a></li>
|
||||
<li><a href="#org43cd1d7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbc7960e">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3ddcfb8">2.2.4. HPC version</a>
|
||||
<li><a href="#org3caa453">2.2.1. Get</a></li>
|
||||
<li><a href="#org917f062">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3947ea3">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgcad3303">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org8defa00">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgb280223">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org13638f2">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org89e6a31">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77e2627">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org255cc6a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org80201f9">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd58fd27">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcae5176">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgdf3cb35">2.3.1. Get</a></li>
|
||||
<li><a href="#org15d259a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7610f04">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24ac290">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgaf1e30e">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga53d7a4">2.4.1. Compute</a></li>
|
||||
<li><a href="#orga7d2f5d">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org9ad7bab">2.4.1. Compute</a></li>
|
||||
<li><a href="#org4de5fb4">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c231e3">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf89b6f4">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org98e6f85">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgaec3986">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgc80a695">2.5.1. Compute</a></li>
|
||||
<li><a href="#org8042b25">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org077623d">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org92ee6d5">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org70c3654">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org0cffd43">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org055e6d8">2.7. Test</a></li>
|
||||
<li><a href="#org55c13fb">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabd25b9" class="outline-2">
|
||||
<h2 id="orgabd25b9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc2557f7" class="outline-2">
|
||||
<h2 id="orgc2557f7"><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-org89b77ae" class="outline-3">
|
||||
<h3 id="org89b77ae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge224270" class="outline-3">
|
||||
<h3 id="orge224270"><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-org79cfc6f" class="outline-3">
|
||||
<h3 id="org79cfc6f"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6f136f0" class="outline-3">
|
||||
<h3 id="org6f136f0"><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-org8f05072" class="outline-3">
|
||||
<h3 id="org8f05072"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org110104c" class="outline-3">
|
||||
<h3 id="org110104c"><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-org704867e" class="outline-3">
|
||||
<h3 id="org704867e"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org4e21660" class="outline-3">
|
||||
<h3 id="org4e21660"><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-orgba78fd0" class="outline-4">
|
||||
<h4 id="orgba78fd0"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgd907467" class="outline-4">
|
||||
<h4 id="orgd907467"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e77cbc" class="outline-3">
|
||||
<h3 id="org2e77cbc"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org0d0b6b0" class="outline-3">
|
||||
<h3 id="org0d0b6b0"><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-org0348ea7" class="outline-4">
|
||||
<h4 id="org0348ea7"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgb9e1605" class="outline-4">
|
||||
<h4 id="orgb9e1605"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce34469" class="outline-2">
|
||||
<h2 id="orgce34469"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8bf088d" class="outline-2">
|
||||
<h2 id="org8bf088d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5823d2e" class="outline-3">
|
||||
<h3 id="org5823d2e"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org61d1676" class="outline-3">
|
||||
<h3 id="org61d1676"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org67357b4" class="outline-3">
|
||||
<h3 id="org67357b4"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgc9a2fca" class="outline-3">
|
||||
<h3 id="orgc9a2fca"><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-orga281fca" class="outline-4">
|
||||
<h4 id="orga281fca"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3caa453" class="outline-4">
|
||||
<h4 id="org3caa453"><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-org43cd1d7" class="outline-4">
|
||||
<h4 id="org43cd1d7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org917f062" class="outline-4">
|
||||
<h4 id="org917f062"><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-orgbc7960e" class="outline-4">
|
||||
<h4 id="orgbc7960e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org3947ea3" class="outline-4">
|
||||
<h4 id="org3947ea3"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org195f905" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e9afbb" 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-org3ddcfb8" class="outline-4">
|
||||
<h4 id="org3ddcfb8"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgcad3303" class="outline-4">
|
||||
<h4 id="orgcad3303"><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-org8defa00" class="outline-5">
|
||||
<h5 id="org8defa00"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org13638f2" class="outline-5">
|
||||
<h5 id="org13638f2"><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-orgb280223" class="outline-5">
|
||||
<h5 id="orgb280223"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org89e6a31" class="outline-5">
|
||||
<h5 id="org89e6a31"><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-org77e2627" class="outline-3">
|
||||
<h3 id="org77e2627"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org255cc6a" class="outline-3">
|
||||
<h3 id="org255cc6a"><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-org80201f9" class="outline-4">
|
||||
<h4 id="org80201f9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf3cb35" class="outline-4">
|
||||
<h4 id="orgdf3cb35"><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-orgd58fd27" class="outline-4">
|
||||
<h4 id="orgd58fd27"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org15d259a" class="outline-4">
|
||||
<h4 id="org15d259a"><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-orgcae5176" class="outline-4">
|
||||
<h4 id="orgcae5176"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org7610f04" class="outline-4">
|
||||
<h4 id="org7610f04"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orga117baf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org177573e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24ac290" class="outline-3">
|
||||
<h3 id="org24ac290"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgaf1e30e" class="outline-3">
|
||||
<h3 id="orgaf1e30e"><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-orga53d7a4" class="outline-4">
|
||||
<h4 id="orga53d7a4"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org9ad7bab" class="outline-4">
|
||||
<h4 id="org9ad7bab"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgfeff687" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga172ffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7d2f5d" class="outline-4">
|
||||
<h4 id="orga7d2f5d"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4de5fb4" class="outline-4">
|
||||
<h4 id="org4de5fb4"><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
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c231e3" class="outline-3">
|
||||
<h3 id="org1c231e3"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf89b6f4" class="outline-3">
|
||||
<h3 id="orgf89b6f4"><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-org98e6f85" class="outline-4">
|
||||
<h4 id="org98e6f85"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgc80a695" class="outline-4">
|
||||
<h4 id="orgc80a695"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org39d6d6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3e65c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaec3986" class="outline-4">
|
||||
<h4 id="orgaec3986"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8042b25" class="outline-4">
|
||||
<h4 id="org8042b25"><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
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org077623d" class="outline-3">
|
||||
<h3 id="org077623d"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org92ee6d5" class="outline-3">
|
||||
<h3 id="org92ee6d5"><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
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70c3654" class="outline-4">
|
||||
<h4 id="org70c3654"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0cffd43" class="outline-4">
|
||||
<h4 id="org0cffd43"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org055e6d8" class="outline-3">
|
||||
<h3 id="org055e6d8"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org55c13fb" class="outline-3">
|
||||
<h3 id="org55c13fb"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org7c2c747">1. Context</a>
|
||||
<li><a href="#orgf558df0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4da181">1.1. Data structure</a></li>
|
||||
<li><a href="#org91985f0">1.2. Access functions</a></li>
|
||||
<li><a href="#org62f94cd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org47963e1">1.4. Test</a></li>
|
||||
<li><a href="#orgc54dac7">1.1. Data structure</a></li>
|
||||
<li><a href="#org3ab9563">1.2. Access functions</a></li>
|
||||
<li><a href="#org583055b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org629cd98">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcfae1a4">2. Computation</a>
|
||||
<li><a href="#orged1153c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3c4394f">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgd3359c0">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgefbcd4c">2.1.1. Get</a></li>
|
||||
<li><a href="#org9e61dcb">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4d7a622">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdff238d">2.1.1. Get</a></li>
|
||||
<li><a href="#org187afe0">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbe83502">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40249c4">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org823ca8d">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0c05806">2.2.1. Get</a></li>
|
||||
<li><a href="#org343a173">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbd7ade7">2.2.3. Test</a></li>
|
||||
<li><a href="#org4cf37fc">2.2.1. Get</a></li>
|
||||
<li><a href="#org2d634b9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6a6c474">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-org7c2c747" class="outline-2">
|
||||
<h2 id="org7c2c747"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf558df0" class="outline-2">
|
||||
<h2 id="orgf558df0"><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-orgd4da181" class="outline-3">
|
||||
<h3 id="orgd4da181"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc54dac7" class="outline-3">
|
||||
<h3 id="orgc54dac7"><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-org91985f0" class="outline-3">
|
||||
<h3 id="org91985f0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3ab9563" class="outline-3">
|
||||
<h3 id="org3ab9563"><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-org62f94cd" class="outline-3">
|
||||
<h3 id="org62f94cd"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org583055b" class="outline-3">
|
||||
<h3 id="org583055b"><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-org47963e1" class="outline-3">
|
||||
<h3 id="org47963e1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org629cd98" class="outline-3">
|
||||
<h3 id="org629cd98"><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-orgcfae1a4" class="outline-2">
|
||||
<h2 id="orgcfae1a4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orged1153c" class="outline-2">
|
||||
<h2 id="orged1153c"><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-org3c4394f" class="outline-3">
|
||||
<h3 id="org3c4394f"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgd3359c0" class="outline-3">
|
||||
<h3 id="orgd3359c0"><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-orgefbcd4c" class="outline-4">
|
||||
<h4 id="orgefbcd4c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdff238d" class="outline-4">
|
||||
<h4 id="orgdff238d"><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-org9e61dcb" class="outline-4">
|
||||
<h4 id="org9e61dcb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org187afe0" class="outline-4">
|
||||
<h4 id="org187afe0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc6b4636" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda35da3" 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-org4d7a622" class="outline-4">
|
||||
<h4 id="org4d7a622"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgbe83502" class="outline-4">
|
||||
<h4 id="orgbe83502"><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-org40249c4" class="outline-3">
|
||||
<h3 id="org40249c4"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org823ca8d" class="outline-3">
|
||||
<h3 id="org823ca8d"><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-org0c05806" class="outline-4">
|
||||
<h4 id="org0c05806"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4cf37fc" class="outline-4">
|
||||
<h4 id="org4cf37fc"><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-org343a173" class="outline-4">
|
||||
<h4 id="org343a173"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2d634b9" class="outline-4">
|
||||
<h4 id="org2d634b9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgf8be491" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e0dae1" 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-orgbd7ade7" class="outline-4">
|
||||
<h4 id="orgbd7ade7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org6a6c474" class="outline-4">
|
||||
<h4 id="org6a6c474"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org5f17070">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc9dcc8b">2. Precision</a></li>
|
||||
<li><a href="#org1aa8de4">3. Range</a></li>
|
||||
<li><a href="#org2045404">4. Helper functions</a>
|
||||
<li><a href="#org9322344">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3eb3a79">2. Precision</a></li>
|
||||
<li><a href="#org239a1c2">3. Range</a></li>
|
||||
<li><a href="#orgc270116">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf4a8fb">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc7bf2d3">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org6e8e75b">4.1. Epsilon</a></li>
|
||||
<li><a href="#org2a77bc1">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a95e30">5. Approximate functions</a>
|
||||
<li><a href="#orgb28b4db">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8eb7280">5.1. Exponential</a></li>
|
||||
<li><a href="#org85a6660">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-org5f17070" class="outline-2">
|
||||
<h2 id="org5f17070"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org9322344" class="outline-2">
|
||||
<h2 id="org9322344"><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="org7a9d271" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94609dc" 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-orgc9dcc8b" class="outline-2">
|
||||
<h2 id="orgc9dcc8b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org3eb3a79" class="outline-2">
|
||||
<h2 id="org3eb3a79"><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-org1aa8de4" class="outline-2">
|
||||
<h2 id="org1aa8de4"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org239a1c2" class="outline-2">
|
||||
<h2 id="org239a1c2"><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-org2045404" class="outline-2">
|
||||
<h2 id="org2045404"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgc270116" class="outline-2">
|
||||
<h2 id="orgc270116"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgaf4a8fb" class="outline-3">
|
||||
<h3 id="orgaf4a8fb"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org6e8e75b" class="outline-3">
|
||||
<h3 id="org6e8e75b"><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-orgc7bf2d3" class="outline-3">
|
||||
<h3 id="orgc7bf2d3"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org2a77bc1" class="outline-3">
|
||||
<h3 id="org2a77bc1"><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-org9a95e30" class="outline-2">
|
||||
<h2 id="org9a95e30"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgb28b4db" class="outline-2">
|
||||
<h2 id="orgb28b4db"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org8eb7280" class="outline-3">
|
||||
<h3 id="org8eb7280"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org85a6660" class="outline-3">
|
||||
<h3 id="org85a6660"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org4f8558b">1. Context</a>
|
||||
<li><a href="#org88c05ec">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc199e90">1.1. Data structure</a></li>
|
||||
<li><a href="#org7bfdace">1.2. Access functions</a>
|
||||
<li><a href="#orgc030d89">1.1. Data structure</a></li>
|
||||
<li><a href="#org4520cc0">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7de7be8">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2f47e7d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org49860af">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga08e668">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf38b0c2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga52ecee">1.4. Test</a></li>
|
||||
<li><a href="#orgabc93a4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8c5ca84">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f8558b" class="outline-2">
|
||||
<h2 id="org4f8558b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org88c05ec" class="outline-2">
|
||||
<h2 id="org88c05ec"><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-orgc199e90" class="outline-3">
|
||||
<h3 id="orgc199e90"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc030d89" class="outline-3">
|
||||
<h3 id="orgc030d89"><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-org7bfdace" class="outline-3">
|
||||
<h3 id="org7bfdace"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4520cc0" class="outline-3">
|
||||
<h3 id="org4520cc0"><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-org7de7be8" class="outline-4">
|
||||
<h4 id="org7de7be8"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org49860af" class="outline-4">
|
||||
<h4 id="org49860af"><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-org2f47e7d" class="outline-4">
|
||||
<h4 id="org2f47e7d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orga08e668" class="outline-4">
|
||||
<h4 id="orga08e668"><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-orgf38b0c2" class="outline-3">
|
||||
<h3 id="orgf38b0c2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgabc93a4" class="outline-3">
|
||||
<h3 id="orgabc93a4"><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-orga52ecee" class="outline-3">
|
||||
<h3 id="orga52ecee"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8c5ca84" class="outline-3">
|
||||
<h3 id="org8c5ca84"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgee84bfe">1. Headers</a></li>
|
||||
<li><a href="#orgf65f4e4">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org7d17316">1. Headers</a></li>
|
||||
<li><a href="#orgc39bd65">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org69bd3ae">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgd8fbd31">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdd1720d">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org2402cd6">2.1.2. API</a></li>
|
||||
<li><a href="#org6bf4350">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org1dcd0fd">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orga0e036f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org16eff94">2.1.2. API</a></li>
|
||||
<li><a href="#orgcdcf79f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf4ca365">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org087da91">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org62138bf">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09290b0">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org787d7eb">2.1.6. C sources</a></li>
|
||||
<li><a href="#org8d2d6fb">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5dadf85">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgb7318f6">2.1.9. Tests</a></li>
|
||||
<li><a href="#org4670bc6">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaba382d">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgfaa0556">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org26a851c">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgef22cb5">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32f3cdd">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org81a3b8d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc7e858">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org5257104">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org17007c9">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org038d726">3.1.2. API</a></li>
|
||||
<li><a href="#orgf26ace4">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgddf0175">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0b2dd8d">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeb7817c">3.1.2. API</a></li>
|
||||
<li><a href="#orgfd26e7c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org6d9a9ec">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgda881a9">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org094ae47">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc92c51d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga50a11b">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb3f428f">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org124e945">3.1.8. Performance</a></li>
|
||||
<li><a href="#org59b3331">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org50abf8b">3.1.6. C sources</a></li>
|
||||
<li><a href="#org8bb05e9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge898f4b">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58cd302">4. Woodbury 2x2</a>
|
||||
<li><a href="#org94896cf">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org1cb953d">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org8586495">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga01af8e">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org0453caa">4.1.2. API</a></li>
|
||||
<li><a href="#orga15864f">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orge64afd9">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org965bc1a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org8507e78">4.1.2. API</a></li>
|
||||
<li><a href="#org8dc755f">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1f941e4">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc21d571">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org0313ce7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d738eb">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgee57302">4.1.6. C sources</a></li>
|
||||
<li><a href="#org07672ad">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2685efb">4.1.8. Performance</a></li>
|
||||
<li><a href="#org665b89b">4.1.9. Tests</a></li>
|
||||
<li><a href="#org4205e17">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6338b03">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgf872af3">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6ebb578">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgfef1eba">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e19c41">5. Woodbury 3x3</a>
|
||||
<li><a href="#org6158f46">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org45091b6">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgd7834d9">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge1fc882">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org8a7acc0">5.1.2. API</a></li>
|
||||
<li><a href="#org1cb8903">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org07a7829">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc14bf1d">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb663c5c">5.1.2. API</a></li>
|
||||
<li><a href="#org09d5bd5">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org414a211">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc80e34d">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge13d017">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34f0b12">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9b59df0">5.1.6. C sources</a></li>
|
||||
<li><a href="#org2c41cad">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org39ac939">5.1.8. Performance</a></li>
|
||||
<li><a href="#org29a97bc">5.1.9. Tests</a></li>
|
||||
<li><a href="#org08b141e">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org711791b">5.1.6. C sources</a></li>
|
||||
<li><a href="#org7480b29">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga0b205a">5.1.8. Performance</a></li>
|
||||
<li><a href="#org3db0344">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org301acb6">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org8b7dc7f">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3bbecf3">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org573b11f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga59fa89">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfff538e">6.1.2. API</a></li>
|
||||
<li><a href="#org44b9113">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgba3f599">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org4f6a967">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc89e467">6.1.2. API</a></li>
|
||||
<li><a href="#org3206bb7">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org3f4fe1d">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8e4221">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org1eecc25">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd582973">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgcb31e14">6.1.6. C source</a></li>
|
||||
<li><a href="#orgd931a5e">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org42fa845">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org0d3103a">6.1.9. Test</a></li>
|
||||
<li><a href="#orgd1665fc">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf2edf70">6.1.6. C source</a></li>
|
||||
<li><a href="#orga1987d7">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6b1c73e">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org7317801">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca0fd5a">7. End of files</a></li>
|
||||
<li><a href="#org00fdff3">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee84bfe" class="outline-2">
|
||||
<h2 id="orgee84bfe"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org7d17316" class="outline-2">
|
||||
<h2 id="org7d17316"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf65f4e4" class="outline-2">
|
||||
<h2 id="orgf65f4e4"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc39bd65" class="outline-2">
|
||||
<h2 id="orgc39bd65"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org69bd3ae" class="outline-3">
|
||||
<h3 id="org69bd3ae"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgd8fbd31" class="outline-3">
|
||||
<h3 id="orgd8fbd31"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd1720d" class="outline-4">
|
||||
<h4 id="orgdd1720d"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga0e036f" class="outline-4">
|
||||
<h4 id="orga0e036f"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2402cd6" class="outline-4">
|
||||
<h4 id="org2402cd6"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org16eff94" class="outline-4">
|
||||
<h4 id="org16eff94"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org36bc188" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d6dc9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bf4350" class="outline-4">
|
||||
<h4 id="org6bf4350"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcdcf79f" class="outline-4">
|
||||
<h4 id="orgcdcf79f"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dcd0fd" class="outline-4">
|
||||
<h4 id="org1dcd0fd"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf4ca365" class="outline-4">
|
||||
<h4 id="orgf4ca365"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org087da91" class="outline-5">
|
||||
<h5 id="org087da91"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org62138bf" class="outline-5">
|
||||
<h5 id="org62138bf"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09290b0" class="outline-4">
|
||||
<h4 id="org09290b0"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org4670bc6" class="outline-4">
|
||||
<h4 id="org4670bc6"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org787d7eb" class="outline-4">
|
||||
<h4 id="org787d7eb"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgaba382d" class="outline-4">
|
||||
<h4 id="orgaba382d"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org058da44"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgcec98c8"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgf234e21"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc76e05c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga57ef07"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd44924d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d2d6fb" class="outline-4">
|
||||
<h4 id="org8d2d6fb"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfaa0556" class="outline-4">
|
||||
<h4 id="orgfaa0556"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dadf85" class="outline-4">
|
||||
<h4 id="org5dadf85"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org26a851c" class="outline-4">
|
||||
<h4 id="org26a851c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7318f6" class="outline-4">
|
||||
<h4 id="orgb7318f6"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgef22cb5" class="outline-4">
|
||||
<h4 id="orgef22cb5"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org32f3cdd" class="outline-2">
|
||||
<h2 id="org32f3cdd"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org81a3b8d" class="outline-2">
|
||||
<h2 id="org81a3b8d"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdc7e858" class="outline-3">
|
||||
<h3 id="orgdc7e858"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org5257104" class="outline-3">
|
||||
<h3 id="org5257104"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17007c9" class="outline-4">
|
||||
<h4 id="org17007c9"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0b2dd8d" class="outline-4">
|
||||
<h4 id="org0b2dd8d"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org038d726" class="outline-4">
|
||||
<h4 id="org038d726"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgeb7817c" class="outline-4">
|
||||
<h4 id="orgeb7817c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgbff3688" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ebdcad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf26ace4" class="outline-4">
|
||||
<h4 id="orgf26ace4"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfd26e7c" class="outline-4">
|
||||
<h4 id="orgfd26e7c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddf0175" class="outline-4">
|
||||
<h4 id="orgddf0175"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6d9a9ec" class="outline-4">
|
||||
<h4 id="org6d9a9ec"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda881a9" class="outline-5">
|
||||
<h5 id="orgda881a9"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org094ae47" class="outline-5">
|
||||
<h5 id="org094ae47"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc92c51d" class="outline-4">
|
||||
<h4 id="orgc92c51d"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org59b3331" class="outline-4">
|
||||
<h4 id="org59b3331"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga50a11b" class="outline-4">
|
||||
<h4 id="orga50a11b"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org50abf8b" class="outline-4">
|
||||
<h4 id="org50abf8b"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3236,7 +3236,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org5fb19a2"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="orge11a354"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orge244a86"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org7b25f56"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3412,7 +3412,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org44e0f01"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org88546de"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3f428f" class="outline-4">
|
||||
<h4 id="orgb3f428f"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org8bb05e9" class="outline-4">
|
||||
<h4 id="org8bb05e9"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org124e945" class="outline-4">
|
||||
<h4 id="org124e945"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orge898f4b" class="outline-4">
|
||||
<h4 id="orge898f4b"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org58cd302" class="outline-2">
|
||||
<h2 id="org58cd302"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org94896cf" class="outline-2">
|
||||
<h2 id="org94896cf"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1cb953d" class="outline-3">
|
||||
<h3 id="org1cb953d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org8586495" class="outline-3">
|
||||
<h3 id="org8586495"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga01af8e" class="outline-4">
|
||||
<h4 id="orga01af8e"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org965bc1a" class="outline-4">
|
||||
<h4 id="org965bc1a"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0453caa" class="outline-4">
|
||||
<h4 id="org0453caa"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org8507e78" class="outline-4">
|
||||
<h4 id="org8507e78"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org4d7c16b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7772755" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga15864f" class="outline-4">
|
||||
<h4 id="orga15864f"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8dc755f" class="outline-4">
|
||||
<h4 id="org8dc755f"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge64afd9" class="outline-4">
|
||||
<h4 id="orge64afd9"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1f941e4" class="outline-4">
|
||||
<h4 id="org1f941e4"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc21d571" class="outline-5">
|
||||
<h5 id="orgc21d571"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org0313ce7" class="outline-5">
|
||||
<h5 id="org0313ce7"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d738eb" class="outline-4">
|
||||
<h4 id="org1d738eb"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org4205e17" class="outline-4">
|
||||
<h4 id="org4205e17"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee57302" class="outline-4">
|
||||
<h4 id="orgee57302"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6338b03" class="outline-4">
|
||||
<h4 id="org6338b03"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5812,7 +5812,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgca7612a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org1623645"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07672ad" class="outline-4">
|
||||
<h4 id="org07672ad"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf872af3" class="outline-4">
|
||||
<h4 id="orgf872af3"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2685efb" class="outline-4">
|
||||
<h4 id="org2685efb"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org6ebb578" class="outline-4">
|
||||
<h4 id="org6ebb578"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org665b89b" class="outline-4">
|
||||
<h4 id="org665b89b"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgfef1eba" class="outline-4">
|
||||
<h4 id="orgfef1eba"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7e19c41" class="outline-2">
|
||||
<h2 id="org7e19c41"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org6158f46" class="outline-2">
|
||||
<h2 id="org6158f46"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org45091b6" class="outline-3">
|
||||
<h3 id="org45091b6"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgd7834d9" class="outline-3">
|
||||
<h3 id="orgd7834d9"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1fc882" class="outline-4">
|
||||
<h4 id="orge1fc882"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc14bf1d" class="outline-4">
|
||||
<h4 id="orgc14bf1d"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a7acc0" class="outline-4">
|
||||
<h4 id="org8a7acc0"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgb663c5c" class="outline-4">
|
||||
<h4 id="orgb663c5c"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgd3d3065" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd88aaa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cb8903" class="outline-4">
|
||||
<h4 id="org1cb8903"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org09d5bd5" class="outline-4">
|
||||
<h4 id="org09d5bd5"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07a7829" class="outline-4">
|
||||
<h4 id="org07a7829"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org414a211" class="outline-4">
|
||||
<h4 id="org414a211"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc80e34d" class="outline-5">
|
||||
<h5 id="orgc80e34d"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge13d017" class="outline-5">
|
||||
<h5 id="orge13d017"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34f0b12" class="outline-4">
|
||||
<h4 id="org34f0b12"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org08b141e" class="outline-4">
|
||||
<h4 id="org08b141e"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b59df0" class="outline-4">
|
||||
<h4 id="org9b59df0"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org711791b" class="outline-4">
|
||||
<h4 id="org711791b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8264,7 +8264,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org8aedcf3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org91ae785"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c41cad" class="outline-4">
|
||||
<h4 id="org2c41cad"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org7480b29" class="outline-4">
|
||||
<h4 id="org7480b29"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39ac939" class="outline-4">
|
||||
<h4 id="org39ac939"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga0b205a" class="outline-4">
|
||||
<h4 id="orga0b205a"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29a97bc" class="outline-4">
|
||||
<h4 id="org29a97bc"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3db0344" class="outline-4">
|
||||
<h4 id="org3db0344"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org301acb6" class="outline-2">
|
||||
<h2 id="org301acb6"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org8b7dc7f" class="outline-2">
|
||||
<h2 id="org8b7dc7f"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org3bbecf3" class="outline-3">
|
||||
<h3 id="org3bbecf3"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org573b11f" class="outline-3">
|
||||
<h3 id="org573b11f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga59fa89" class="outline-4">
|
||||
<h4 id="orga59fa89"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org4f6a967" class="outline-4">
|
||||
<h4 id="org4f6a967"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfff538e" class="outline-4">
|
||||
<h4 id="orgfff538e"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc89e467" class="outline-4">
|
||||
<h4 id="orgc89e467"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org88aa380" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36dba57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44b9113" class="outline-4">
|
||||
<h4 id="org44b9113"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org3206bb7" class="outline-4">
|
||||
<h4 id="org3206bb7"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba3f599" class="outline-4">
|
||||
<h4 id="orgba3f599"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org3f4fe1d" class="outline-4">
|
||||
<h4 id="org3f4fe1d"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8e4221" class="outline-5">
|
||||
<h5 id="orgb8e4221"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org1eecc25" class="outline-5">
|
||||
<h5 id="org1eecc25"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd582973" class="outline-4">
|
||||
<h4 id="orgd582973"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd1665fc" class="outline-4">
|
||||
<h4 id="orgd1665fc"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb31e14" class="outline-4">
|
||||
<h4 id="orgcb31e14"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgf2edf70" class="outline-4">
|
||||
<h4 id="orgf2edf70"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org0a171cb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd2569ee"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd931a5e" class="outline-4">
|
||||
<h4 id="orgd931a5e"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga1987d7" class="outline-4">
|
||||
<h4 id="orga1987d7"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42fa845" class="outline-4">
|
||||
<h4 id="org42fa845"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org6b1c73e" class="outline-4">
|
||||
<h4 id="org6b1c73e"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d3103a" class="outline-4">
|
||||
<h4 id="org0d3103a"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org7317801" class="outline-4">
|
||||
<h4 id="org7317801"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgca0fd5a" class="outline-2">
|
||||
<h2 id="orgca0fd5a"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org00fdff3" class="outline-2">
|
||||
<h2 id="org00fdff3"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org2e350cc">1. CHBrClF</a>
|
||||
<li><a href="#orgfd42671">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcad561">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org25cbb41">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3c58695">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7263ae2">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org33a715e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4856166">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org04697c5">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga2a5597">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeaffd11">2. N2</a>
|
||||
<li><a href="#org6a0cca9">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org962c915">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf88761e">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org8430074">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org1782508">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd089f71">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge78030b">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e350cc" class="outline-2">
|
||||
<h2 id="org2e350cc"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgfd42671" class="outline-2">
|
||||
<h2 id="orgfd42671"><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-orgfcad561" class="outline-3">
|
||||
<h3 id="orgfcad561"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org33a715e" class="outline-3">
|
||||
<h3 id="org33a715e"><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-org25cbb41" class="outline-3">
|
||||
<h3 id="org25cbb41"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org4856166" class="outline-3">
|
||||
<h3 id="org4856166"><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-org3c58695" class="outline-3">
|
||||
<h3 id="org3c58695"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org04697c5" class="outline-3">
|
||||
<h3 id="org04697c5"><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)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7263ae2" class="outline-3">
|
||||
<h3 id="org7263ae2"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga2a5597" class="outline-3">
|
||||
<h3 id="orga2a5597"><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.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeaffd11" class="outline-2">
|
||||
<h2 id="orgeaffd11"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org6a0cca9" class="outline-2">
|
||||
<h2 id="org6a0cca9"><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
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org962c915" class="outline-3">
|
||||
<h3 id="org962c915"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1782508" class="outline-3">
|
||||
<h3 id="org1782508"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf88761e" class="outline-3">
|
||||
<h3 id="orgf88761e"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd089f71" class="outline-3">
|
||||
<h3 id="orgd089f71"><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.
|
||||
@ -1557,9 +1557,19 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_elec_up_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_elec_dn_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_elec_num</span> ((<span style="color: #228b22;">int64_t</span>) 10)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 1)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_elec_coord</span>[n2_walk_num][n2_elec_num][3] = { {
|
||||
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
|
||||
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
|
||||
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
|
||||
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
|
||||
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
|
||||
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
|
||||
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
|
||||
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
|
||||
{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
|
||||
{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}},{
|
||||
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
|
||||
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
|
||||
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
|
||||
@ -1576,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8430074" class="outline-3">
|
||||
<h3 id="org8430074"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orge78030b" class="outline-3">
|
||||
<h3 id="orge78030b"><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
|
||||
@ -1676,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org4a22132">1. Local functions</a>
|
||||
<li><a href="#orge9d09fb">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd275273">1.1. Open file</a></li>
|
||||
<li><a href="#orgefdd6fe">1.2. Electron</a></li>
|
||||
<li><a href="#org8502d3c">1.3. Nucleus</a>
|
||||
<li><a href="#org9f8e015">1.1. Open file</a></li>
|
||||
<li><a href="#org078cb3b">1.2. Electron</a></li>
|
||||
<li><a href="#orgedde506">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org3bebb64">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org768c911">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgac36572">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org438e839">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org90ddb73">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org127875c">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06c255f">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org07da3e7">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgf33f3e3">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9dcef5b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb30abd4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga5ed083">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9d838ea">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgbff23de">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8bb7947">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgaaf4d74">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org115ebd7">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org75d5fcc">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org0873747">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org66a9a63">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org3305d25">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org21d7ed9">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org6507487">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdcd4af5">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org42653db">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org84f2a54">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org96e32a3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org366c0ea">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgcac1a5e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org85a45e4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc695cd3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org2712cc6">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbc9dc9f">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0b65935">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org028adb6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5be67f8">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabb2ee7">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga19ee42">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org48e9e47">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd700264">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org6620986">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb560c48">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab77502">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org764ce8f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2a052b">2. Read everything</a></li>
|
||||
<li><a href="#org8973aca">3. Test</a>
|
||||
<li><a href="#org6818219">2. Read everything</a></li>
|
||||
<li><a href="#org6fb3548">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd3dd21b">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org394ca66">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgaf2e04f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org760bf9f">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgc25be01">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org52c66e7">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9f8ae11">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org4a17b2c">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-org4a22132" class="outline-2">
|
||||
<h2 id="org4a22132"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orge9d09fb" class="outline-2">
|
||||
<h2 id="orge9d09fb"><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-orgd275273" class="outline-3">
|
||||
<h3 id="orgd275273"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org9f8e015" class="outline-3">
|
||||
<h3 id="org9f8e015"><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-orgefdd6fe" class="outline-3">
|
||||
<h3 id="orgefdd6fe"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org078cb3b" class="outline-3">
|
||||
<h3 id="org078cb3b"><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-org8502d3c" class="outline-3">
|
||||
<h3 id="org8502d3c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgedde506" class="outline-3">
|
||||
<h3 id="orgedde506"><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-org3bebb64" class="outline-4">
|
||||
<h4 id="org3bebb64"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org438e839" class="outline-4">
|
||||
<h4 id="org438e839"><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-org768c911" class="outline-4">
|
||||
<h4 id="org768c911"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org90ddb73" class="outline-4">
|
||||
<h4 id="org90ddb73"><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-orgac36572" class="outline-4">
|
||||
<h4 id="orgac36572"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org127875c" class="outline-4">
|
||||
<h4 id="org127875c"><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-org06c255f" class="outline-3">
|
||||
<h3 id="org06c255f"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org07da3e7" class="outline-3">
|
||||
<h3 id="org07da3e7"><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-orgf33f3e3" class="outline-4">
|
||||
<h4 id="orgf33f3e3"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org6507487" class="outline-4">
|
||||
<h4 id="org6507487"><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-org9dcef5b" class="outline-4">
|
||||
<h4 id="org9dcef5b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgdcd4af5" class="outline-4">
|
||||
<h4 id="orgdcd4af5"><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-orgb30abd4" class="outline-4">
|
||||
<h4 id="orgb30abd4"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org42653db" class="outline-4">
|
||||
<h4 id="org42653db"><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-orga5ed083" class="outline-4">
|
||||
<h4 id="orga5ed083"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org84f2a54" class="outline-4">
|
||||
<h4 id="org84f2a54"><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-org9d838ea" class="outline-4">
|
||||
<h4 id="org9d838ea"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org96e32a3" class="outline-4">
|
||||
<h4 id="org96e32a3"><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-orgbff23de" class="outline-4">
|
||||
<h4 id="orgbff23de"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org366c0ea" class="outline-4">
|
||||
<h4 id="org366c0ea"><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-org8bb7947" class="outline-4">
|
||||
<h4 id="org8bb7947"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgcac1a5e" class="outline-4">
|
||||
<h4 id="orgcac1a5e"><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-orgaaf4d74" class="outline-4">
|
||||
<h4 id="orgaaf4d74"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org85a45e4" class="outline-4">
|
||||
<h4 id="org85a45e4"><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-org115ebd7" class="outline-4">
|
||||
<h4 id="org115ebd7"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgc695cd3" class="outline-4">
|
||||
<h4 id="orgc695cd3"><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-org75d5fcc" class="outline-4">
|
||||
<h4 id="org75d5fcc"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org2712cc6" class="outline-4">
|
||||
<h4 id="org2712cc6"><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-org0873747" class="outline-4">
|
||||
<h4 id="org0873747"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgbc9dc9f" class="outline-4">
|
||||
<h4 id="orgbc9dc9f"><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-org66a9a63" class="outline-4">
|
||||
<h4 id="org66a9a63"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0b65935" class="outline-4">
|
||||
<h4 id="org0b65935"><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-org3305d25" class="outline-4">
|
||||
<h4 id="org3305d25"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org028adb6" class="outline-4">
|
||||
<h4 id="org028adb6"><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-org21d7ed9" class="outline-4">
|
||||
<h4 id="org21d7ed9"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org5be67f8" class="outline-4">
|
||||
<h4 id="org5be67f8"><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-orgabb2ee7" class="outline-3">
|
||||
<h3 id="orgabb2ee7"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga19ee42" class="outline-3">
|
||||
<h3 id="orga19ee42"><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-org48e9e47" class="outline-4">
|
||||
<h4 id="org48e9e47"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org6620986" class="outline-4">
|
||||
<h4 id="org6620986"><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-orgd700264" class="outline-4">
|
||||
<h4 id="orgd700264"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgb560c48" class="outline-4">
|
||||
<h4 id="orgb560c48"><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-orgab77502" class="outline-3">
|
||||
<h3 id="orgab77502"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org764ce8f" class="outline-3">
|
||||
<h3 id="org764ce8f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb2a052b" class="outline-2">
|
||||
<h2 id="orgb2a052b"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org6818219" class="outline-2">
|
||||
<h2 id="org6818219"><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-org8973aca" class="outline-2">
|
||||
<h2 id="org8973aca"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org6fb3548" class="outline-2">
|
||||
<h2 id="org6fb3548"><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-orgd3dd21b" class="outline-4">
|
||||
<h4 id="orgd3dd21b"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgc25be01" class="outline-4">
|
||||
<h4 id="orgc25be01"><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-org394ca66" class="outline-4">
|
||||
<h4 id="org394ca66"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org52c66e7" class="outline-4">
|
||||
<h4 id="org52c66e7"><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-orgaf2e04f" class="outline-4">
|
||||
<h4 id="orgaf2e04f"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org9f8ae11" class="outline-4">
|
||||
<h4 id="org9f8ae11"><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-org760bf9f" class="outline-4">
|
||||
<h4 id="org760bf9f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org4a17b2c" class="outline-4">
|
||||
<h4 id="org4a17b2c"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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>
|
||||
<!-- 2024-12-09 Mon 14:46 -->
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<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="#org4c88da4">1. Verificarlo probes</a>
|
||||
<li><a href="#org030520e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb04894">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org95ebe16">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org27e13d8">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgabcea53">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org67d2640">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org02b7cbd">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3e3b0de">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8a9c762">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga0b5128">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0faa853">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="#org395c8e9">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgd43e2eb">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c88da4" class="outline-2">
|
||||
<h2 id="org4c88da4"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org030520e" class="outline-2">
|
||||
<h2 id="org030520e"><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-orgcb04894" class="outline-3">
|
||||
<h3 id="orgcb04894"><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-org02b7cbd" class="outline-3">
|
||||
<h3 id="org02b7cbd"><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-org95ebe16" class="outline-3">
|
||||
<h3 id="org95ebe16"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org3e3b0de" class="outline-3">
|
||||
<h3 id="org3e3b0de"><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-org27e13d8" class="outline-3">
|
||||
<h3 id="org27e13d8"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org8a9c762" class="outline-3">
|
||||
<h3 id="org8a9c762"><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-orgabcea53" class="outline-3">
|
||||
<h3 id="orgabcea53"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orga0b5128" class="outline-3">
|
||||
<h3 id="orga0b5128"><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-org67d2640" class="outline-3">
|
||||
<h3 id="org67d2640"><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-org0faa853" class="outline-3">
|
||||
<h3 id="org0faa853"><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-org395c8e9" class="outline-2">
|
||||
<h2 id="org395c8e9"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgd43e2eb" class="outline-2">
|
||||
<h2 id="orgd43e2eb"><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: 2024-12-09 Mon 14:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</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