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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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<!-- 2024-12-14 Sat 10:57 -->
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<!-- 2024-12-14 Sat 13:51 -->
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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>
|
||||
<p class="date">Created: 2024-12-14 Sat 10:57</p>
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||||
<p class="date">Created: 2024-12-14 Sat 13:51</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-14 Sat 10:57 -->
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<!-- 2024-12-14 Sat 13:51 -->
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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>
|
||||
@ -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">
|
||||
<ul>
|
||||
<li><a href="#org5092761">1. Installing QMCkl</a>
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||||
<li><a href="#org7b778c0">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org65f0537">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgbd6be06">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org286c651">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org9fa6ebc">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="#orgc111b55">2. Using QMCkl</a></li>
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||||
<li><a href="#orge37b0b7">3. Developing in QMCkl</a>
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||||
<li><a href="#org418d2cc">2. Using QMCkl</a></li>
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||||
<li><a href="#org8d1b830">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org1424810">3.1. Literate programming</a></li>
|
||||
<li><a href="#org22c5477">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcf0a611">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org79e9a01">3.4. Coding rules</a></li>
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<li><a href="#org631c4a3">3.5. Design of the library</a></li>
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||||
<li><a href="#orgb9bccef">3.6. Naming conventions</a></li>
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||||
<li><a href="#org734112e">3.7. Application programming interface</a></li>
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<li><a href="#org0694022">3.8. Global state</a></li>
|
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<li><a href="#org8a0c398">3.9. Headers</a></li>
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||||
<li><a href="#orgd15e248">3.10. Low-level functions</a></li>
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||||
<li><a href="#org8c83666">3.11. High-level functions</a></li>
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||||
<li><a href="#orgc102ba1">3.12. Numerical precision</a></li>
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||||
<li><a href="#org2dcb1b3">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgcba7a82">3.1. Literate programming</a></li>
|
||||
<li><a href="#org29e9452">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgee9d72a">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgfbdea98">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgab5ca78">3.5. Design of the library</a></li>
|
||||
<li><a href="#org3956ad8">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org75eb329">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org2df1265">3.8. Global state</a></li>
|
||||
<li><a href="#org07397cf">3.9. Headers</a></li>
|
||||
<li><a href="#orgad8c317">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org2bb024f">3.11. High-level functions</a></li>
|
||||
<li><a href="#org7dae784">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgb657453">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-org5092761" class="outline-2">
|
||||
<h2 id="org5092761"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org7b778c0" class="outline-2">
|
||||
<h2 id="org7b778c0"><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-org65f0537" class="outline-3">
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||||
<h3 id="org65f0537"><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-org286c651" class="outline-3">
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||||
<h3 id="org286c651"><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-orgbd6be06" class="outline-3">
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||||
<h3 id="orgbd6be06"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org9fa6ebc" class="outline-3">
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||||
<h3 id="org9fa6ebc"><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-orgc111b55" class="outline-2">
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<h2 id="orgc111b55"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org418d2cc" class="outline-2">
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<h2 id="org418d2cc"><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-orge37b0b7" class="outline-2">
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||||
<h2 id="orge37b0b7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org8d1b830" class="outline-2">
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||||
<h2 id="org8d1b830"><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-org1424810" class="outline-3">
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<h3 id="org1424810"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgcba7a82" class="outline-3">
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||||
<h3 id="orgcba7a82"><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-org22c5477" class="outline-3">
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<h3 id="org22c5477"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org29e9452" class="outline-3">
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||||
<h3 id="org29e9452"><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-orgcf0a611" class="outline-3">
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||||
<h3 id="orgcf0a611"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgee9d72a" class="outline-3">
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||||
<h3 id="orgee9d72a"><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-org79e9a01" class="outline-3">
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||||
<h3 id="org79e9a01"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgfbdea98" class="outline-3">
|
||||
<h3 id="orgfbdea98"><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
|
||||
@ -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-org631c4a3" class="outline-3">
|
||||
<h3 id="org631c4a3"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgab5ca78" class="outline-3">
|
||||
<h3 id="orgab5ca78"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -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-orgb9bccef" class="outline-3">
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||||
<h3 id="orgb9bccef"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org3956ad8" class="outline-3">
|
||||
<h3 id="org3956ad8"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org734112e" class="outline-3">
|
||||
<h3 id="org734112e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org75eb329" class="outline-3">
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||||
<h3 id="org75eb329"><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-org0694022" class="outline-3">
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||||
<h3 id="org0694022"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org2df1265" class="outline-3">
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||||
<h3 id="org2df1265"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="orgd9caec7">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org2195f62">=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-org8a0c398" class="outline-3">
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||||
<h3 id="org8a0c398"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org07397cf" class="outline-3">
|
||||
<h3 id="org07397cf"><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-orgd15e248" class="outline-3">
|
||||
<h3 id="orgd15e248"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgad8c317" class="outline-3">
|
||||
<h3 id="orgad8c317"><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="#orgd9caec7"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org2195f62"><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-org8c83666" class="outline-3">
|
||||
<h3 id="org8c83666"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org2bb024f" class="outline-3">
|
||||
<h3 id="org2bb024f"><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-orgc102ba1" class="outline-3">
|
||||
<h3 id="orgc102ba1"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org7dae784" class="outline-3">
|
||||
<h3 id="org7dae784"><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="#orgd9caec7"><code>context</code></a> variable.
|
||||
specified in the <a href="#org2195f62"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dcb1b3" class="outline-3">
|
||||
<h3 id="org2dcb1b3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgb657453" class="outline-3">
|
||||
<h3 id="orgb657453"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org9c24f49">1. Introduction</a></li>
|
||||
<li><a href="#org40e0f88">2. Context</a>
|
||||
<li><a href="#org41054de">1. Introduction</a></li>
|
||||
<li><a href="#org4534e54">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org26ea308">2.1. Constant data</a>
|
||||
<li><a href="#orgf74dd4d">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org30cf4be">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb9ef57f">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0ddfca5">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8a2b3fe">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org2c8614b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org34125ee">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56d875e">2.1.2. Access functions</a>
|
||||
<li><a href="#orgb82d0c7">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga93038b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf1e0afd">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbc8c99f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org0f92763">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe39000">2.2. Computed data</a>
|
||||
<li><a href="#org23aca5f">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org79eeb1e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org4d0fa50">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc44a99a">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgb225b07">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org09cb533">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgf0cd6a2">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org141b776">3. Radial part</a>
|
||||
<li><a href="#org96058ee">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org27fa2fd">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgae6d0c7">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4abc693">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org8938504">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb574271">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2c20bc8">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0809a2c">4. Polynomial part</a>
|
||||
<li><a href="#org7293533">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org463d759">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org2424209">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org1a6a052">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb302fc9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81d52ba">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgf196952">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org24266a9">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org5232e3b">5.2. Values only</a>
|
||||
<li><a href="#org435faf5">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org9ed83fd">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3ca3058">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgedca857">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb7c1d41">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org5d1dd72">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf6fc897">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgba435e4">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb85f618">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org3e61977">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org7629d7d">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orga58628c">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgcb43532">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org74d3569">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orga8f3876">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org6522c13">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-org9c24f49" class="outline-2">
|
||||
<h2 id="org9c24f49"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org41054de" class="outline-2">
|
||||
<h2 id="org41054de"><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-org40e0f88" class="outline-2">
|
||||
<h2 id="org40e0f88"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4534e54" class="outline-2">
|
||||
<h2 id="org4534e54"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org26ea308" class="outline-3">
|
||||
<h3 id="org26ea308"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgf74dd4d" class="outline-3">
|
||||
<h3 id="orgf74dd4d"><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="orge38f46a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdef716c" 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="org4a472a9"><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="orgbe2fec8"><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="org411ee05"><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="org3da5148"><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-org30cf4be" class="outline-4">
|
||||
<h4 id="org30cf4be"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb9ef57f" class="outline-4">
|
||||
<h4 id="orgb9ef57f"><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="#org40e0f88">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4534e54">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ddfca5" class="outline-5">
|
||||
<h5 id="org0ddfca5"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org2c8614b" class="outline-5">
|
||||
<h5 id="org2c8614b"><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-org8a2b3fe" class="outline-5">
|
||||
<h5 id="org8a2b3fe"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org34125ee" class="outline-5">
|
||||
<h5 id="org34125ee"><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-org56d875e" class="outline-4">
|
||||
<h4 id="org56d875e"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgb82d0c7" class="outline-4">
|
||||
<h4 id="orgb82d0c7"><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="#org40e0f88">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4534e54">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga93038b" class="outline-5">
|
||||
<h5 id="orga93038b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbc8c99f" class="outline-5">
|
||||
<h5 id="orgbc8c99f"><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-orgf1e0afd" class="outline-5">
|
||||
<h5 id="orgf1e0afd"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0f92763" class="outline-5">
|
||||
<h5 id="org0f92763"><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-orgfe39000" class="outline-3">
|
||||
<h3 id="orgfe39000"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org23aca5f" class="outline-3">
|
||||
<h3 id="org23aca5f"><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-org79eeb1e" class="outline-4">
|
||||
<h4 id="org79eeb1e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgb225b07" class="outline-4">
|
||||
<h4 id="orgb225b07"><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-org4d0fa50" class="outline-4">
|
||||
<h4 id="org4d0fa50"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org09cb533" class="outline-4">
|
||||
<h4 id="org09cb533"><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-orgc44a99a" class="outline-4">
|
||||
<h4 id="orgc44a99a"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgf0cd6a2" class="outline-4">
|
||||
<h4 id="orgf0cd6a2"><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="#orgae6d0c7">3.2</a>.
|
||||
See section <a href="#orgb574271">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orgae6d0c7">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org4abc693">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org2c20bc8">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org4abc693">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="#org81d52ba">5</a>.
|
||||
See section <a href="#orgf196952">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="#org81d52ba">5</a>.
|
||||
the current coordinates. See section <a href="#orgf196952">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org141b776" class="outline-2">
|
||||
<h2 id="org141b776"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org96058ee" class="outline-2">
|
||||
<h2 id="org96058ee"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org27fa2fd" class="outline-3">
|
||||
<h3 id="org27fa2fd"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org8938504" class="outline-3">
|
||||
<h3 id="org8938504"><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-orgae6d0c7" class="outline-3">
|
||||
<h3 id="orgae6d0c7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgb574271" class="outline-3">
|
||||
<h3 id="orgb574271"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org01451aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2783635" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4abc693" class="outline-3">
|
||||
<h3 id="org4abc693"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org2c20bc8" class="outline-3">
|
||||
<h3 id="org2c20bc8"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org11f7d51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f929c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0809a2c" class="outline-2">
|
||||
<h2 id="org0809a2c"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7293533" class="outline-2">
|
||||
<h2 id="org7293533"><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-org463d759" class="outline-3">
|
||||
<h3 id="org463d759"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org1a6a052" class="outline-3">
|
||||
<h3 id="org1a6a052"><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="org1538118" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca3899b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2424209" class="outline-3">
|
||||
<h3 id="org2424209"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgb302fc9" class="outline-3">
|
||||
<h3 id="orgb302fc9"><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="org504714c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2fb3125" 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-org81d52ba" class="outline-2">
|
||||
<h2 id="org81d52ba"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgf196952" class="outline-2">
|
||||
<h2 id="orgf196952"><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-org24266a9" class="outline-3">
|
||||
<h3 id="org24266a9"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org435faf5" class="outline-3">
|
||||
<h3 id="org435faf5"><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-org5232e3b" class="outline-3">
|
||||
<h3 id="org5232e3b"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org9ed83fd" class="outline-3">
|
||||
<h3 id="org9ed83fd"><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-org3ca3058" class="outline-4">
|
||||
<h4 id="org3ca3058"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org5d1dd72" class="outline-4">
|
||||
<h4 id="org5d1dd72"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgf0bda92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7059556" 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-orgedca857" class="outline-4">
|
||||
<h4 id="orgedca857"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf6fc897" class="outline-4">
|
||||
<h4 id="orgf6fc897"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org9d8876b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8b2ab0" 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-orgb7c1d41" class="outline-4">
|
||||
<h4 id="orgb7c1d41"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgba435e4" class="outline-4">
|
||||
<h4 id="orgba435e4"><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-orgb85f618" class="outline-3">
|
||||
<h3 id="orgb85f618"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org3e61977" class="outline-3">
|
||||
<h3 id="org3e61977"><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-org7629d7d" class="outline-4">
|
||||
<h4 id="org7629d7d"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org74d3569" class="outline-4">
|
||||
<h4 id="org74d3569"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org5074748" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13105d1" 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-orga58628c" class="outline-4">
|
||||
<h4 id="orga58628c"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga8f3876" class="outline-4">
|
||||
<h4 id="orga8f3876"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org75a4f93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1fc6a2" 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-orgcb43532" class="outline-4">
|
||||
<h4 id="orgcb43532"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org6522c13" class="outline-4">
|
||||
<h4 id="org6522c13"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgd750041">-</a></li>
|
||||
<li><a href="#org2d78411">1. Data types</a>
|
||||
<li><a href="#org828b03b">-</a></li>
|
||||
<li><a href="#orga4e4c2a">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org0973b89">1.1. Vector</a></li>
|
||||
<li><a href="#org73ebcda">1.2. Matrix</a></li>
|
||||
<li><a href="#orgfacfae2">1.3. Tensor</a></li>
|
||||
<li><a href="#org1d6140d">1.4. Reshaping</a>
|
||||
<li><a href="#orgf2e709c">1.1. Vector</a></li>
|
||||
<li><a href="#orgfff97e4">1.2. Matrix</a></li>
|
||||
<li><a href="#org38301f6">1.3. Tensor</a></li>
|
||||
<li><a href="#org19bfaa9">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8a4c96">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgbe7ec58">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org5d87090">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org8f4d7ff">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb9bc8ae">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org61dc63f">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org5a194ce">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1828976">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org495efba">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org957c427">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb371341">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org36a87c8">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24da114">1.5. Access macros</a></li>
|
||||
<li><a href="#org0c03d63">1.6. Set all elements</a>
|
||||
<li><a href="#orgfaf82df">1.5. Access macros</a></li>
|
||||
<li><a href="#orgeff996c">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa6894f">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb33bce2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org91b4a49">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgcd95e70">1.6.1. Vector</a></li>
|
||||
<li><a href="#org55c711c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org419dda4">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51a15d3">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org60be7ec">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgdf4660e">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org8add430">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10ed333">2. Matrix operations</a>
|
||||
<li><a href="#org25a3ee4">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0344906">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgdb24ba4">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org1a0440e">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org574712c">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org078b92c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgf251d9a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orged1576f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org8c41c0c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc51da61">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org51b4d8c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd805de1">2.5.1. C interface</a></li>
|
||||
<li><a href="#org6ff3c62">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28cc682">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org06cab06">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5f6ed6">3. Utilities</a></li>
|
||||
<li><a href="#org7e2a650">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd750041" class="outline-2">
|
||||
<h2 id="orgd750041">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd750041">
|
||||
<div id="outline-container-org828b03b" class="outline-2">
|
||||
<h2 id="org828b03b">-</h2>
|
||||
<div class="outline-text-2" id="text-org828b03b">
|
||||
<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-org2d78411" class="outline-2">
|
||||
<h2 id="org2d78411"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orga4e4c2a" class="outline-2">
|
||||
<h2 id="orga4e4c2a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0973b89" class="outline-3">
|
||||
<h3 id="org0973b89"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgf2e709c" class="outline-3">
|
||||
<h3 id="orgf2e709c"><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-org73ebcda" class="outline-3">
|
||||
<h3 id="org73ebcda"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgfff97e4" class="outline-3">
|
||||
<h3 id="orgfff97e4"><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-orgfacfae2" class="outline-3">
|
||||
<h3 id="orgfacfae2"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org38301f6" class="outline-3">
|
||||
<h3 id="org38301f6"><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-org1d6140d" class="outline-3">
|
||||
<h3 id="org1d6140d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org19bfaa9" class="outline-3">
|
||||
<h3 id="org19bfaa9"><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-orgb8a4c96" class="outline-4">
|
||||
<h4 id="orgb8a4c96"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org5a194ce" class="outline-4">
|
||||
<h4 id="org5a194ce"><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-orgbe7ec58" class="outline-4">
|
||||
<h4 id="orgbe7ec58"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org1828976" class="outline-4">
|
||||
<h4 id="org1828976"><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-org5d87090" class="outline-4">
|
||||
<h4 id="org5d87090"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org495efba" class="outline-4">
|
||||
<h4 id="org495efba"><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-org8f4d7ff" class="outline-4">
|
||||
<h4 id="org8f4d7ff"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org957c427" class="outline-4">
|
||||
<h4 id="org957c427"><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-orgb9bc8ae" class="outline-4">
|
||||
<h4 id="orgb9bc8ae"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgb371341" class="outline-4">
|
||||
<h4 id="orgb371341"><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-org61dc63f" class="outline-4">
|
||||
<h4 id="org61dc63f"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org36a87c8" class="outline-4">
|
||||
<h4 id="org36a87c8"><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-org24da114" class="outline-3">
|
||||
<h3 id="org24da114"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgfaf82df" class="outline-3">
|
||||
<h3 id="orgfaf82df"><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-org0c03d63" class="outline-3">
|
||||
<h3 id="org0c03d63"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgeff996c" class="outline-3">
|
||||
<h3 id="orgeff996c"><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-orgfa6894f" class="outline-4">
|
||||
<h4 id="orgfa6894f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgcd95e70" class="outline-4">
|
||||
<h4 id="orgcd95e70"><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-orgb33bce2" class="outline-4">
|
||||
<h4 id="orgb33bce2"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org55c711c" class="outline-4">
|
||||
<h4 id="org55c711c"><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-org91b4a49" class="outline-4">
|
||||
<h4 id="org91b4a49"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org419dda4" class="outline-4">
|
||||
<h4 id="org419dda4"><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-org51a15d3" class="outline-3">
|
||||
<h3 id="org51a15d3"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgdf4660e" class="outline-3">
|
||||
<h3 id="orgdf4660e"><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-org60be7ec" class="outline-3">
|
||||
<h3 id="org60be7ec"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org8add430" class="outline-3">
|
||||
<h3 id="org8add430"><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-org10ed333" class="outline-2">
|
||||
<h2 id="org10ed333"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org25a3ee4" class="outline-2">
|
||||
<h2 id="org25a3ee4"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0344906" class="outline-3">
|
||||
<h3 id="org0344906"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgf251d9a" class="outline-3">
|
||||
<h3 id="orgf251d9a"><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="orgc7e8a09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea21ef5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb24ba4" class="outline-3">
|
||||
<h3 id="orgdb24ba4"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orged1576f" class="outline-3">
|
||||
<h3 id="orged1576f"><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="orgd8a7324" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6a6c17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a0440e" class="outline-3">
|
||||
<h3 id="org1a0440e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org8c41c0c" class="outline-3">
|
||||
<h3 id="org8c41c0c"><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="orgf37ba3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga09c175" 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-org574712c" class="outline-3">
|
||||
<h3 id="org574712c"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgc51da61" class="outline-3">
|
||||
<h3 id="orgc51da61"><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="org4eb9109" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org142bcf4" 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-org078b92c" class="outline-3">
|
||||
<h3 id="org078b92c"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org51b4d8c" class="outline-3">
|
||||
<h3 id="org51b4d8c"><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="org82d185f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org59b93a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd805de1" class="outline-4">
|
||||
<h4 id="orgd805de1"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org6ff3c62" class="outline-4">
|
||||
<h4 id="org6ff3c62"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28cc682" class="outline-3">
|
||||
<h3 id="org28cc682"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org06cab06" class="outline-3">
|
||||
<h3 id="org06cab06"><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-orge5f6ed6" class="outline-2">
|
||||
<h2 id="orge5f6ed6"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org7e2a650" class="outline-2">
|
||||
<h2 id="org7e2a650"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgf052a69">1. Context handling</a>
|
||||
<li><a href="#org29192bb">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org26ee396">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb5ca31c">1.2. Creation</a></li>
|
||||
<li><a href="#org1cc499a">1.3. Locking</a></li>
|
||||
<li><a href="#org80cc501">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0bfa9a2">1.5. Destroy</a></li>
|
||||
<li><a href="#orgcb9b228">1.1. Data structure</a></li>
|
||||
<li><a href="#org5302d6f">1.2. Creation</a></li>
|
||||
<li><a href="#orgdca09c6">1.3. Locking</a></li>
|
||||
<li><a href="#org3bf86d6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9afd161">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf052a69" class="outline-2">
|
||||
<h2 id="orgf052a69"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org29192bb" class="outline-2">
|
||||
<h2 id="org29192bb"><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="org85aa5f1"><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="org8a8c0dc"><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-org26ee396" class="outline-3">
|
||||
<h3 id="org26ee396"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcb9b228" class="outline-3">
|
||||
<h3 id="orgcb9b228"><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="#orgb5ca31c"><code>qmckl_context_create</code></a> <a href="#org0bfa9a2"><code>qmckl_context_destroy</code></a> and <a href="#org80cc501"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org5302d6f"><code>qmckl_context_create</code></a> <a href="#org9afd161"><code>qmckl_context_destroy</code></a> and <a href="#org3bf86d6"><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-orgb5ca31c" class="outline-3">
|
||||
<h3 id="orgb5ca31c"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org5302d6f" class="outline-3">
|
||||
<h3 id="org5302d6f"><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-org1cc499a" class="outline-3">
|
||||
<h3 id="org1cc499a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgdca09c6" class="outline-3">
|
||||
<h3 id="orgdca09c6"><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-org80cc501" class="outline-3">
|
||||
<h3 id="org80cc501"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org3bf86d6" class="outline-3">
|
||||
<h3 id="org3bf86d6"><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-org0bfa9a2" class="outline-3">
|
||||
<h3 id="org0bfa9a2"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org9afd161" class="outline-3">
|
||||
<h3 id="org9afd161"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgc4beec2">1. Context</a>
|
||||
<li><a href="#org235de3e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge72421c">1.1. Data structure</a></li>
|
||||
<li><a href="#org9b25e26">1.2. Access functions</a></li>
|
||||
<li><a href="#org57b3bc3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb614120">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd5f3258">1.5. Test</a></li>
|
||||
<li><a href="#org5cc8684">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeae41d8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfc07d8d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgecd20f1">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc10f2cd">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8bb10e">2. Computation</a>
|
||||
<li><a href="#org2c697f0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7d2cbbb">2.1. Determinant matrix</a>
|
||||
<li><a href="#org6e553c5">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org14e8dce">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb563d75">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6a91ebc">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc4c0cda">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orga15e760">2.1.5. Test</a></li>
|
||||
<li><a href="#orga79d9a0">2.1.1. Get</a></li>
|
||||
<li><a href="#org7b56675">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd8655a8">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org472e1a0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org88517e9">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e3cfb7">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org1a59b40">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org142a9d0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgedbffe5">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1d796e9">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgcd94d0c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org5e98810">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfd4c93b">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgce64098">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2089726">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-orgc4beec2" class="outline-2">
|
||||
<h2 id="orgc4beec2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org235de3e" class="outline-2">
|
||||
<h2 id="org235de3e"><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-orge72421c" class="outline-3">
|
||||
<h3 id="orge72421c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5cc8684" class="outline-3">
|
||||
<h3 id="org5cc8684"><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-org9b25e26" class="outline-3">
|
||||
<h3 id="org9b25e26"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeae41d8" class="outline-3">
|
||||
<h3 id="orgeae41d8"><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-org57b3bc3" class="outline-3">
|
||||
<h3 id="org57b3bc3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfc07d8d" class="outline-3">
|
||||
<h3 id="orgfc07d8d"><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-orgb614120" class="outline-3">
|
||||
<h3 id="orgb614120"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgecd20f1" class="outline-3">
|
||||
<h3 id="orgecd20f1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd5f3258" class="outline-3">
|
||||
<h3 id="orgd5f3258"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgc10f2cd" class="outline-3">
|
||||
<h3 id="orgc10f2cd"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge8bb10e" class="outline-2">
|
||||
<h2 id="orge8bb10e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2c697f0" class="outline-2">
|
||||
<h2 id="org2c697f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7d2cbbb" class="outline-3">
|
||||
<h3 id="org7d2cbbb"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org6e553c5" class="outline-3">
|
||||
<h3 id="org6e553c5"><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-org14e8dce" class="outline-4">
|
||||
<h4 id="org14e8dce"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga79d9a0" class="outline-4">
|
||||
<h4 id="orga79d9a0"><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-orgb563d75" class="outline-4">
|
||||
<h4 id="orgb563d75"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7b56675" class="outline-4">
|
||||
<h4 id="org7b56675"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a91ebc" class="outline-4">
|
||||
<h4 id="org6a91ebc"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd8655a8" class="outline-4">
|
||||
<h4 id="orgd8655a8"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgbf79657" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org56460ec" 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-orgc4c0cda" class="outline-4">
|
||||
<h4 id="orgc4c0cda"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org472e1a0" class="outline-4">
|
||||
<h4 id="org472e1a0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org7f749e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga28b3c3" 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-orga15e760" class="outline-4">
|
||||
<h4 id="orga15e760"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org88517e9" class="outline-4">
|
||||
<h4 id="org88517e9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e3cfb7" class="outline-3">
|
||||
<h3 id="org1e3cfb7"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org1a59b40" class="outline-3">
|
||||
<h3 id="org1a59b40"><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-org142a9d0" class="outline-4">
|
||||
<h4 id="org142a9d0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5e98810" class="outline-4">
|
||||
<h4 id="org5e98810"><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-orgedbffe5" class="outline-4">
|
||||
<h4 id="orgedbffe5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfd4c93b" class="outline-4">
|
||||
<h4 id="orgfd4c93b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d796e9" class="outline-4">
|
||||
<h4 id="org1d796e9"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgce64098" class="outline-4">
|
||||
<h4 id="orgce64098"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4ad8fa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce95d35" 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-orgcd94d0c" class="outline-4">
|
||||
<h4 id="orgcd94d0c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2089726" class="outline-4">
|
||||
<h4 id="org2089726"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org2ac7776" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b8f7e6" 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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org273864a">1. Squared distance</a>
|
||||
<li><a href="#org48d7552">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4f1bdb">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org37d7d31">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd33983">1.1.1. Performance</a></li>
|
||||
<li><a href="#org7c60b9b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org607bc76">2. Distance</a>
|
||||
<li><a href="#orgc385dfc">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3729f78">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org5effaca">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org28d9e42">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd129ab7">2.1.2. C header</a></li>
|
||||
<li><a href="#orgca0c3f7">2.1.3. Source</a></li>
|
||||
<li><a href="#org0c0fca4">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgbd7a962">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org497f1af">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf29d74b">2.1.3. Source</a></li>
|
||||
<li><a href="#orgcb30450">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34deacf">3. Rescaled Distance</a>
|
||||
<li><a href="#org8cf1669">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd29b188">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org9443caf">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3f1ea18">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge82064c">3.1.2. C header</a></li>
|
||||
<li><a href="#org617c71a">3.1.3. Source</a></li>
|
||||
<li><a href="#org0dcbf50">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgdd26a71">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec466fb">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb181304">3.1.3. Source</a></li>
|
||||
<li><a href="#org27199f4">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe4d595">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org8c76368">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0863c42">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgf1bb5e6">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org273864a" class="outline-2">
|
||||
<h2 id="org273864a"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org48d7552" class="outline-2">
|
||||
<h2 id="org48d7552"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf4f1bdb" class="outline-3">
|
||||
<h3 id="orgf4f1bdb"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org37d7d31" class="outline-3">
|
||||
<h3 id="org37d7d31"><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="org16e2463" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf90859c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd33983" class="outline-4">
|
||||
<h4 id="orgfd33983"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org7c60b9b" class="outline-4">
|
||||
<h4 id="org7c60b9b"><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-org607bc76" class="outline-2">
|
||||
<h2 id="org607bc76"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgc385dfc" class="outline-2">
|
||||
<h2 id="orgc385dfc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3729f78" class="outline-3">
|
||||
<h3 id="org3729f78"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org5effaca" class="outline-3">
|
||||
<h3 id="org5effaca"><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="org59fb65f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb702af2" 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-org28d9e42" class="outline-4">
|
||||
<h4 id="org28d9e42"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbd7a962" class="outline-4">
|
||||
<h4 id="orgbd7a962"><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-orgd129ab7" class="outline-4">
|
||||
<h4 id="orgd129ab7"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org497f1af" class="outline-4">
|
||||
<h4 id="org497f1af"><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-orgca0c3f7" class="outline-4">
|
||||
<h4 id="orgca0c3f7"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf29d74b" class="outline-4">
|
||||
<h4 id="orgf29d74b"><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-org0c0fca4" class="outline-4">
|
||||
<h4 id="org0c0fca4"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgcb30450" class="outline-4">
|
||||
<h4 id="orgcb30450"><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-org34deacf" class="outline-2">
|
||||
<h2 id="org34deacf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org8cf1669" class="outline-2">
|
||||
<h2 id="org8cf1669"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd29b188" class="outline-3">
|
||||
<h3 id="orgd29b188"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org9443caf" class="outline-3">
|
||||
<h3 id="org9443caf"><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="orgbf0cb82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge75d92b" 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-org3f1ea18" class="outline-4">
|
||||
<h4 id="org3f1ea18"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdd26a71" class="outline-4">
|
||||
<h4 id="orgdd26a71"><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-orge82064c" class="outline-4">
|
||||
<h4 id="orge82064c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgec466fb" class="outline-4">
|
||||
<h4 id="orgec466fb"><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-org617c71a" class="outline-4">
|
||||
<h4 id="org617c71a"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb181304" class="outline-4">
|
||||
<h4 id="orgb181304"><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-org0dcbf50" class="outline-4">
|
||||
<h4 id="org0dcbf50"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org27199f4" class="outline-4">
|
||||
<h4 id="org27199f4"><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-orgfe4d595" class="outline-2">
|
||||
<h2 id="orgfe4d595"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org8c76368" class="outline-2">
|
||||
<h2 id="org8c76368"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0863c42" class="outline-3">
|
||||
<h3 id="org0863c42"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgf1bb5e6" class="outline-3">
|
||||
<h3 id="orgf1bb5e6"><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="org51ee3b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org266b8a3" 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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgb4feafc">1. Context</a>
|
||||
<li><a href="#orga10602c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc93a76">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaed79e5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org50dd574">1.3. Access functions</a>
|
||||
<li><a href="#orgc26a250">1.1. Data structure</a></li>
|
||||
<li><a href="#org957877b">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga32ab3d">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2c78e4f">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org7bb5105">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org1101dfe">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org04a25d6">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgaf9ad76">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0f4845c">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1db2b4c">1.4. Test</a></li>
|
||||
<li><a href="#org5b2fa62">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org479d1fc">2. Computation</a>
|
||||
<li><a href="#org887ad73">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org060b39a">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org929a01e">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8b1df66">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc9212c9">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5ca6083">2.1.3. Test</a></li>
|
||||
<li><a href="#org4e676b8">2.1.1. Get</a></li>
|
||||
<li><a href="#org2054614">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1db02ce">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1753721">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgd91f896">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4e593cd">2.2.1. Get</a></li>
|
||||
<li><a href="#org6600e34">2.2.2. Compute</a></li>
|
||||
<li><a href="#org58ca656">2.2.3. Test</a></li>
|
||||
<li><a href="#org40b27b4">2.2.1. Get</a></li>
|
||||
<li><a href="#org284f1f6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org63db112">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6aa7a77">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org0bf3b19">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga840021">2.3.1. Get</a></li>
|
||||
<li><a href="#org452c239">2.3.2. Compute</a></li>
|
||||
<li><a href="#org536939a">2.3.3. Test</a></li>
|
||||
<li><a href="#org748017d">2.3.1. Get</a></li>
|
||||
<li><a href="#org18f48f8">2.3.2. Compute</a></li>
|
||||
<li><a href="#org11856e6">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5295b0">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org0a126d0">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org05099e9">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc6b8f1b">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgba73ca8">2.4.3. Test</a></li>
|
||||
<li><a href="#orgbf950dc">2.4.1. Get</a></li>
|
||||
<li><a href="#org0f98cd2">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga319e98">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ecf5c9">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org8190483">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4feafc" class="outline-2">
|
||||
<h2 id="orgb4feafc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga10602c" class="outline-2">
|
||||
<h2 id="orga10602c"><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-orgdc93a76" class="outline-3">
|
||||
<h3 id="orgdc93a76"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc26a250" class="outline-3">
|
||||
<h3 id="orgc26a250"><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-orgaed79e5" class="outline-3">
|
||||
<h3 id="orgaed79e5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org957877b" class="outline-3">
|
||||
<h3 id="org957877b"><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-org50dd574" class="outline-3">
|
||||
<h3 id="org50dd574"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga32ab3d" class="outline-3">
|
||||
<h3 id="orga32ab3d"><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-org2c78e4f" class="outline-4">
|
||||
<h4 id="org2c78e4f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org04a25d6" class="outline-4">
|
||||
<h4 id="org04a25d6"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bb5105" class="outline-4">
|
||||
<h4 id="org7bb5105"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgaf9ad76" class="outline-4">
|
||||
<h4 id="orgaf9ad76"><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-org1101dfe" class="outline-4">
|
||||
<h4 id="org1101dfe"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0f4845c" class="outline-4">
|
||||
<h4 id="org0f4845c"><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-org1db2b4c" class="outline-3">
|
||||
<h3 id="org1db2b4c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5b2fa62" class="outline-3">
|
||||
<h3 id="org5b2fa62"><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-org479d1fc" class="outline-2">
|
||||
<h2 id="org479d1fc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org887ad73" class="outline-2">
|
||||
<h2 id="org887ad73"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org060b39a" class="outline-3">
|
||||
<h3 id="org060b39a"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org929a01e" class="outline-3">
|
||||
<h3 id="org929a01e"><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-org8b1df66" class="outline-4">
|
||||
<h4 id="org8b1df66"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4e676b8" class="outline-4">
|
||||
<h4 id="org4e676b8"><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>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9212c9" class="outline-4">
|
||||
<h4 id="orgc9212c9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2054614" class="outline-4">
|
||||
<h4 id="org2054614"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org71bd413" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1ca519" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ca6083" class="outline-4">
|
||||
<h4 id="org5ca6083"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1db02ce" class="outline-4">
|
||||
<h4 id="org1db02ce"><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>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1753721" class="outline-3">
|
||||
<h3 id="org1753721"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgd91f896" class="outline-3">
|
||||
<h3 id="orgd91f896"><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
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e593cd" class="outline-4">
|
||||
<h4 id="org4e593cd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org40b27b4" class="outline-4">
|
||||
<h4 id="org40b27b4"><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>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6600e34" class="outline-4">
|
||||
<h4 id="org6600e34"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org284f1f6" class="outline-4">
|
||||
<h4 id="org284f1f6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org58c3c28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd475149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58ca656" class="outline-4">
|
||||
<h4 id="org58ca656"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org63db112" class="outline-4">
|
||||
<h4 id="org63db112"><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];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6aa7a77" class="outline-3">
|
||||
<h3 id="org6aa7a77"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org0bf3b19" class="outline-3">
|
||||
<h3 id="org0bf3b19"><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-orga840021" class="outline-4">
|
||||
<h4 id="orga840021"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org748017d" class="outline-4">
|
||||
<h4 id="org748017d"><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>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org452c239" class="outline-4">
|
||||
<h4 id="org452c239"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org18f48f8" class="outline-4">
|
||||
<h4 id="org18f48f8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org79b8715" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce95486" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org536939a" class="outline-4">
|
||||
<h4 id="org536939a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org11856e6" class="outline-4">
|
||||
<h4 id="org11856e6"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5295b0" class="outline-3">
|
||||
<h3 id="orgc5295b0"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org0a126d0" class="outline-3">
|
||||
<h3 id="org0a126d0"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05099e9" class="outline-4">
|
||||
<h4 id="org05099e9"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgbf950dc" class="outline-4">
|
||||
<h4 id="orgbf950dc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b8f1b" class="outline-4">
|
||||
<h4 id="orgc6b8f1b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org0f98cd2" class="outline-4">
|
||||
<h4 id="org0f98cd2"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgc74813a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3a7422" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba73ca8" class="outline-4">
|
||||
<h4 id="orgba73ca8"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga319e98" class="outline-4">
|
||||
<h4 id="orga319e98"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ecf5c9" class="outline-3">
|
||||
<h3 id="org7ecf5c9"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org8190483" class="outline-3">
|
||||
<h3 id="org8190483"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org688f24a">-</a></li>
|
||||
<li><a href="#org1091c70">1. Decoding errors</a></li>
|
||||
<li><a href="#org57c0ca6">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcb9fad3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org54c6369">4. Get the error</a></li>
|
||||
<li><a href="#org22136f5">5. Failing</a></li>
|
||||
<li><a href="#orgd23929b">6. Last error</a>
|
||||
<li><a href="#org9e651a8">-</a></li>
|
||||
<li><a href="#orga415d6c">1. Decoding errors</a></li>
|
||||
<li><a href="#org27663da">2. Data structure in context</a></li>
|
||||
<li><a href="#orgae2cc08">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgaa957c2">4. Get the error</a></li>
|
||||
<li><a href="#org3bc1a4b">5. Failing</a></li>
|
||||
<li><a href="#orgf974acd">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org14a639d">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org99e9386">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f874ad">7. Helper functions for debugging</a>
|
||||
<li><a href="#org207b75e">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org7c83837">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org89a697f">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org688f24a" class="outline-2">
|
||||
<h2 id="org688f24a">-</h2>
|
||||
<div class="outline-text-2" id="text-org688f24a">
|
||||
<div id="outline-container-org9e651a8" class="outline-2">
|
||||
<h2 id="org9e651a8">-</h2>
|
||||
<div class="outline-text-2" id="text-org9e651a8">
|
||||
<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="orga6c8cfb"><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="org5c7df12"><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="org5746ded" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7f4252" 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-org1091c70" class="outline-2">
|
||||
<h2 id="org1091c70"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orga415d6c" class="outline-2">
|
||||
<h2 id="orga415d6c"><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-org57c0ca6" class="outline-2">
|
||||
<h2 id="org57c0ca6"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org27663da" class="outline-2">
|
||||
<h2 id="org27663da"><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-orgcb9fad3" class="outline-2">
|
||||
<h2 id="orgcb9fad3"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgae2cc08" class="outline-2">
|
||||
<h2 id="orgae2cc08"><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-org54c6369" class="outline-2">
|
||||
<h2 id="org54c6369"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgaa957c2" class="outline-2">
|
||||
<h2 id="orgaa957c2"><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-org22136f5" class="outline-2">
|
||||
<h2 id="org22136f5"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org3bc1a4b" class="outline-2">
|
||||
<h2 id="org3bc1a4b"><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-orgd23929b" class="outline-2">
|
||||
<h2 id="orgd23929b"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgf974acd" class="outline-2">
|
||||
<h2 id="orgf974acd"><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-org14a639d" class="outline-3">
|
||||
<h3 id="org14a639d"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org99e9386" class="outline-3">
|
||||
<h3 id="org99e9386"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f874ad" class="outline-2">
|
||||
<h2 id="org4f874ad"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org207b75e" class="outline-2">
|
||||
<h2 id="org207b75e"><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-org7c83837" class="outline-3">
|
||||
<h3 id="org7c83837"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org89a697f" class="outline-3">
|
||||
<h3 id="org89a697f"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org46a9b24">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgf5809a9">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7bd603">1.1. Python</a></li>
|
||||
<li><a href="#orgdb57b3a">1.2. C</a></li>
|
||||
<li><a href="#orgee36fe0">1.3. Fortran</a></li>
|
||||
<li><a href="#org946e9e3">1.1. Python</a></li>
|
||||
<li><a href="#orgf36f3e1">1.2. C</a></li>
|
||||
<li><a href="#orgc87cbf3">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4d6253">2. Fortran</a>
|
||||
<li><a href="#org11d7b1c">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org4a57e6e">2.1. Checking errors</a></li>
|
||||
<li><a href="#org70502a0">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org98b1797">2.1. Checking errors</a></li>
|
||||
<li><a href="#org61faf08">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46a9b24" class="outline-2">
|
||||
<h2 id="org46a9b24"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgf5809a9" class="outline-2">
|
||||
<h2 id="orgf5809a9"><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-orgf7bd603" class="outline-3">
|
||||
<h3 id="orgf7bd603"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org946e9e3" class="outline-3">
|
||||
<h3 id="org946e9e3"><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-orgdb57b3a" class="outline-3">
|
||||
<h3 id="orgdb57b3a"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgf36f3e1" class="outline-3">
|
||||
<h3 id="orgf36f3e1"><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-orgee36fe0" class="outline-3">
|
||||
<h3 id="orgee36fe0"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgc87cbf3" class="outline-3">
|
||||
<h3 id="orgc87cbf3"><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-orgc4d6253" class="outline-2">
|
||||
<h2 id="orgc4d6253"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org11d7b1c" class="outline-2">
|
||||
<h2 id="org11d7b1c"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4a57e6e" class="outline-3">
|
||||
<h3 id="org4a57e6e"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org98b1797" class="outline-3">
|
||||
<h3 id="org98b1797"><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="org3ee2970"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org863ab25"><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-org70502a0" class="outline-3">
|
||||
<h3 id="org70502a0"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org61faf08" class="outline-3">
|
||||
<h3 id="org61faf08"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgcc9d3f3">1. Context</a>
|
||||
<li><a href="#orgdff8482">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org20ac42e">1.1. Data structure</a></li>
|
||||
<li><a href="#orga8d8a8f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd1d267c">1.1. Data structure</a></li>
|
||||
<li><a href="#org058a981">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaef0878">2. Computation</a>
|
||||
<li><a href="#org358d200">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7532b04">2.1. Kinetic energy</a>
|
||||
<li><a href="#org2a16170">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org281e250">2.1.1. Get</a></li>
|
||||
<li><a href="#org2813f13">2.1.2. Provide</a></li>
|
||||
<li><a href="#org52cb29b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5818e1c">2.1.4. Test</a></li>
|
||||
<li><a href="#orgc157491">2.1.1. Get</a></li>
|
||||
<li><a href="#org1db3ce4">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgaa48bc8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org333beed">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9c7054">2.2. Potential energy</a>
|
||||
<li><a href="#orgb372471">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5ce307b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbc914b3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc925c5a">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4890a7c">2.2.4. Test</a></li>
|
||||
<li><a href="#org11bb1e9">2.2.1. Get</a></li>
|
||||
<li><a href="#org1936365">2.2.2. Provide</a></li>
|
||||
<li><a href="#org64a8e6f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd85e0ac">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3a155e">2.3. Local energy</a>
|
||||
<li><a href="#orgc7e8605">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf13e143">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdf2311e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org80518c9">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd989323">2.3.4. Test</a></li>
|
||||
<li><a href="#org7242df7">2.3.1. Get</a></li>
|
||||
<li><a href="#org913efee">2.3.2. Provide</a></li>
|
||||
<li><a href="#org16e789a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org3f9a4e8">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dc9c81">2.4. Drift vector</a>
|
||||
<li><a href="#orgd7b1bfe">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org82bbdd6">2.4.1. Get</a></li>
|
||||
<li><a href="#org06269b8">2.4.2. Provide</a></li>
|
||||
<li><a href="#org01a8718">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org85ca099">2.4.4. Test</a></li>
|
||||
<li><a href="#orgb4cfc6e">2.4.1. Get</a></li>
|
||||
<li><a href="#org1a10f78">2.4.2. Provide</a></li>
|
||||
<li><a href="#org1c113a3">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgfa62803">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-orgcc9d3f3" class="outline-2">
|
||||
<h2 id="orgcc9d3f3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdff8482" class="outline-2">
|
||||
<h2 id="orgdff8482"><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-org20ac42e" class="outline-3">
|
||||
<h3 id="org20ac42e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd1d267c" class="outline-3">
|
||||
<h3 id="orgd1d267c"><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-orga8d8a8f" class="outline-3">
|
||||
<h3 id="orga8d8a8f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org058a981" class="outline-3">
|
||||
<h3 id="org058a981"><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-orgaef0878" class="outline-2">
|
||||
<h2 id="orgaef0878"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org358d200" class="outline-2">
|
||||
<h2 id="org358d200"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7532b04" class="outline-3">
|
||||
<h3 id="org7532b04"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org2a16170" class="outline-3">
|
||||
<h3 id="org2a16170"><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-org281e250" class="outline-4">
|
||||
<h4 id="org281e250"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc157491" class="outline-4">
|
||||
<h4 id="orgc157491"><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-org2813f13" class="outline-4">
|
||||
<h4 id="org2813f13"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org1db3ce4" class="outline-4">
|
||||
<h4 id="org1db3ce4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52cb29b" class="outline-4">
|
||||
<h4 id="org52cb29b"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgaa48bc8" class="outline-4">
|
||||
<h4 id="orgaa48bc8"><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="orgac7a6dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa9fe81" 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-org5818e1c" class="outline-4">
|
||||
<h4 id="org5818e1c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org333beed" class="outline-4">
|
||||
<h4 id="org333beed"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc9c7054" class="outline-3">
|
||||
<h3 id="orgc9c7054"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgb372471" class="outline-3">
|
||||
<h3 id="orgb372471"><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-org5ce307b" class="outline-4">
|
||||
<h4 id="org5ce307b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org11bb1e9" class="outline-4">
|
||||
<h4 id="org11bb1e9"><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-orgbc914b3" class="outline-4">
|
||||
<h4 id="orgbc914b3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1936365" class="outline-4">
|
||||
<h4 id="org1936365"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc925c5a" class="outline-4">
|
||||
<h4 id="orgc925c5a"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org64a8e6f" class="outline-4">
|
||||
<h4 id="org64a8e6f"><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="orgcda48f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14423f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4890a7c" class="outline-4">
|
||||
<h4 id="org4890a7c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgd85e0ac" class="outline-4">
|
||||
<h4 id="orgd85e0ac"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3a155e" class="outline-3">
|
||||
<h3 id="orge3a155e"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc7e8605" class="outline-3">
|
||||
<h3 id="orgc7e8605"><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-orgf13e143" class="outline-4">
|
||||
<h4 id="orgf13e143"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7242df7" class="outline-4">
|
||||
<h4 id="org7242df7"><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-orgdf2311e" class="outline-4">
|
||||
<h4 id="orgdf2311e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org913efee" class="outline-4">
|
||||
<h4 id="org913efee"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80518c9" class="outline-4">
|
||||
<h4 id="org80518c9"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org16e789a" class="outline-4">
|
||||
<h4 id="org16e789a"><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="orgef3d611" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87a0805" 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-orgd989323" class="outline-4">
|
||||
<h4 id="orgd989323"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org3f9a4e8" class="outline-4">
|
||||
<h4 id="org3f9a4e8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1dc9c81" class="outline-3">
|
||||
<h3 id="org1dc9c81"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgd7b1bfe" class="outline-3">
|
||||
<h3 id="orgd7b1bfe"><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-org82bbdd6" class="outline-4">
|
||||
<h4 id="org82bbdd6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb4cfc6e" class="outline-4">
|
||||
<h4 id="orgb4cfc6e"><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-org06269b8" class="outline-4">
|
||||
<h4 id="org06269b8"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org1a10f78" class="outline-4">
|
||||
<h4 id="org1a10f78"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01a8718" class="outline-4">
|
||||
<h4 id="org01a8718"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org1c113a3" class="outline-4">
|
||||
<h4 id="org1c113a3"><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="org95deb28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org380423b" 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-org85ca099" class="outline-4">
|
||||
<h4 id="org85ca099"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgfa62803" class="outline-4">
|
||||
<h4 id="orgfa62803"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgd725409">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfdf4ac4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5317787">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org5a28f23">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgaba2ac2">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgecedbf4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2f6c9cb">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org24f9ec6">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd725409" class="outline-2">
|
||||
<h2 id="orgd725409"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgaba2ac2" class="outline-2">
|
||||
<h2 id="orgaba2ac2"><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-orgfdf4ac4" class="outline-2">
|
||||
<h2 id="orgfdf4ac4"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgecedbf4" class="outline-2">
|
||||
<h2 id="orgecedbf4"><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-org5317787" class="outline-2">
|
||||
<h2 id="org5317787"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org2f6c9cb" class="outline-2">
|
||||
<h2 id="org2f6c9cb"><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-org5a28f23" class="outline-2">
|
||||
<h2 id="org5a28f23"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org24f9ec6" class="outline-2">
|
||||
<h2 id="org24f9ec6"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orgd9840a9">1. Context</a>
|
||||
<li><a href="#org6385f6b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8801996">1.1. Data structure</a></li>
|
||||
<li><a href="#org561fa47">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf3981a1">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgdb0e515">1.4. Access functions</a>
|
||||
<li><a href="#org0aa380f">1.1. Data structure</a></li>
|
||||
<li><a href="#org42e1a6a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgfbca25e">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org00ffd71">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5291fba">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7250703">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d3fc02">1.5. Update</a>
|
||||
<li><a href="#org3371cdc">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org1e91589">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org4eaaa4d">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org911e455">2. Computation</a>
|
||||
<li><a href="#orgde40969">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4c8bf32">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org2df7b7c">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org545d66c">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgc14820e">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd637cf">2.2.1. Get</a></li>
|
||||
<li><a href="#orgce3aedb">2.2.2. Provide</a></li>
|
||||
<li><a href="#org18aed22">2.2.3. Compute</a></li>
|
||||
<li><a href="#org12158a4">2.2.4. HPC version</a>
|
||||
<li><a href="#orgc4c02b1">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf1813e3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org685e5e3">2.2.3. Compute</a></li>
|
||||
<li><a href="#org812ea89">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org8504994">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orge4daa4b">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org1ec6129">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgec1ccd7">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c995e9">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1fb0ae1">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org03e475f">2.3.1. Get</a></li>
|
||||
<li><a href="#org9769207">2.3.2. Provide</a></li>
|
||||
<li><a href="#org189c02c">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgb60f8ec">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdaf0e1a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org052994b">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0edbee0">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org5673467">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4598303">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6331497">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org48113b6">2.4.1. Compute</a></li>
|
||||
<li><a href="#org7198111">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88fb023">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org2119a72">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga93f6d0">2.5.1. Compute</a></li>
|
||||
<li><a href="#orga06c2c5">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgb8ad342">2.5.1. Compute</a></li>
|
||||
<li><a href="#org227e6e7">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga106cea">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org4077d35">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org7a07d66">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org5e96308">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf246d75">2.7. Test</a></li>
|
||||
<li><a href="#org251348a">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9840a9" class="outline-2">
|
||||
<h2 id="orgd9840a9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6385f6b" class="outline-2">
|
||||
<h2 id="org6385f6b"><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-org8801996" class="outline-3">
|
||||
<h3 id="org8801996"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0aa380f" class="outline-3">
|
||||
<h3 id="org0aa380f"><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-org561fa47" class="outline-3">
|
||||
<h3 id="org561fa47"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org42e1a6a" class="outline-3">
|
||||
<h3 id="org42e1a6a"><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-orgf3981a1" class="outline-3">
|
||||
<h3 id="orgf3981a1"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgfbca25e" class="outline-3">
|
||||
<h3 id="orgfbca25e"><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-orgdb0e515" class="outline-3">
|
||||
<h3 id="orgdb0e515"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org00ffd71" class="outline-3">
|
||||
<h3 id="org00ffd71"><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-org5291fba" class="outline-4">
|
||||
<h4 id="org5291fba"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7250703" class="outline-4">
|
||||
<h4 id="org7250703"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d3fc02" class="outline-3">
|
||||
<h3 id="org1d3fc02"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org3371cdc" class="outline-3">
|
||||
<h3 id="org3371cdc"><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-org1e91589" class="outline-4">
|
||||
<h4 id="org1e91589"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org4eaaa4d" class="outline-4">
|
||||
<h4 id="org4eaaa4d"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org911e455" class="outline-2">
|
||||
<h2 id="org911e455"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgde40969" class="outline-2">
|
||||
<h2 id="orgde40969"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4c8bf32" class="outline-3">
|
||||
<h3 id="org4c8bf32"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org545d66c" class="outline-3">
|
||||
<h3 id="org545d66c"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2df7b7c" class="outline-3">
|
||||
<h3 id="org2df7b7c"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgc14820e" class="outline-3">
|
||||
<h3 id="orgc14820e"><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-orgcd637cf" class="outline-4">
|
||||
<h4 id="orgcd637cf"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4c02b1" class="outline-4">
|
||||
<h4 id="orgc4c02b1"><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-orgce3aedb" class="outline-4">
|
||||
<h4 id="orgce3aedb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf1813e3" class="outline-4">
|
||||
<h4 id="orgf1813e3"><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-org18aed22" class="outline-4">
|
||||
<h4 id="org18aed22"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org685e5e3" class="outline-4">
|
||||
<h4 id="org685e5e3"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4570541" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc53981" 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-org12158a4" class="outline-4">
|
||||
<h4 id="org12158a4"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org812ea89" class="outline-4">
|
||||
<h4 id="org812ea89"><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-org8504994" class="outline-5">
|
||||
<h5 id="org8504994"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org1ec6129" class="outline-5">
|
||||
<h5 id="org1ec6129"><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-orge4daa4b" class="outline-5">
|
||||
<h5 id="orge4daa4b"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgec1ccd7" class="outline-5">
|
||||
<h5 id="orgec1ccd7"><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-org0c995e9" class="outline-3">
|
||||
<h3 id="org0c995e9"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1fb0ae1" class="outline-3">
|
||||
<h3 id="org1fb0ae1"><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-org03e475f" class="outline-4">
|
||||
<h4 id="org03e475f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb60f8ec" class="outline-4">
|
||||
<h4 id="orgb60f8ec"><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-org9769207" class="outline-4">
|
||||
<h4 id="org9769207"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdaf0e1a" class="outline-4">
|
||||
<h4 id="orgdaf0e1a"><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-org189c02c" class="outline-4">
|
||||
<h4 id="org189c02c"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org052994b" class="outline-4">
|
||||
<h4 id="org052994b"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org8abc502" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadd0564" 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-org0edbee0" class="outline-3">
|
||||
<h3 id="org0edbee0"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org5673467" class="outline-3">
|
||||
<h3 id="org5673467"><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-org4598303" class="outline-4">
|
||||
<h4 id="org4598303"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org48113b6" class="outline-4">
|
||||
<h4 id="org48113b6"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org5fe7e49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4146aa4" 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-org6331497" class="outline-4">
|
||||
<h4 id="org6331497"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7198111" class="outline-4">
|
||||
<h4 id="org7198111"><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-org88fb023" class="outline-3">
|
||||
<h3 id="org88fb023"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org2119a72" class="outline-3">
|
||||
<h3 id="org2119a72"><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-orga93f6d0" class="outline-4">
|
||||
<h4 id="orga93f6d0"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgb8ad342" class="outline-4">
|
||||
<h4 id="orgb8ad342"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org0601575" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org213dbae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga06c2c5" class="outline-4">
|
||||
<h4 id="orga06c2c5"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org227e6e7" class="outline-4">
|
||||
<h4 id="org227e6e7"><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-orga106cea" class="outline-3">
|
||||
<h3 id="orga106cea"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org4077d35" class="outline-3">
|
||||
<h3 id="org4077d35"><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-org7a07d66" class="outline-4">
|
||||
<h4 id="org7a07d66"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org5e96308" class="outline-4">
|
||||
<h4 id="org5e96308"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf246d75" class="outline-3">
|
||||
<h3 id="orgf246d75"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org251348a" class="outline-3">
|
||||
<h3 id="org251348a"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org62b5e83">1. Context</a>
|
||||
<li><a href="#orgffb4d62">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6e16cdb">1.1. Data structure</a></li>
|
||||
<li><a href="#org77c8af9">1.2. Access functions</a></li>
|
||||
<li><a href="#org661b1f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org17b022d">1.4. Test</a></li>
|
||||
<li><a href="#org6f59d83">1.1. Data structure</a></li>
|
||||
<li><a href="#org1651989">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbf1537d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc66666e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeed45de">2. Computation</a>
|
||||
<li><a href="#org4b1538c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org75fdca9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgb77b7d6">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga3536b6">2.1.1. Get</a></li>
|
||||
<li><a href="#org250797b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2bf5df3">2.1.3. Test</a></li>
|
||||
<li><a href="#org84b6e00">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdb3c658">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9aa2491">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9669b6">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgb41fcb3">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org77d49d2">2.2.1. Get</a></li>
|
||||
<li><a href="#org35d6f75">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9903798">2.2.3. Test</a></li>
|
||||
<li><a href="#org61e39d4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf690050">2.2.2. Compute</a></li>
|
||||
<li><a href="#org995c259">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-org62b5e83" class="outline-2">
|
||||
<h2 id="org62b5e83"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgffb4d62" class="outline-2">
|
||||
<h2 id="orgffb4d62"><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-org6e16cdb" class="outline-3">
|
||||
<h3 id="org6e16cdb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6f59d83" class="outline-3">
|
||||
<h3 id="org6f59d83"><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-org77c8af9" class="outline-3">
|
||||
<h3 id="org77c8af9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1651989" class="outline-3">
|
||||
<h3 id="org1651989"><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-org661b1f2" class="outline-3">
|
||||
<h3 id="org661b1f2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbf1537d" class="outline-3">
|
||||
<h3 id="orgbf1537d"><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-org17b022d" class="outline-3">
|
||||
<h3 id="org17b022d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc66666e" class="outline-3">
|
||||
<h3 id="orgc66666e"><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-orgeed45de" class="outline-2">
|
||||
<h2 id="orgeed45de"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4b1538c" class="outline-2">
|
||||
<h2 id="org4b1538c"><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-org75fdca9" class="outline-3">
|
||||
<h3 id="org75fdca9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgb77b7d6" class="outline-3">
|
||||
<h3 id="orgb77b7d6"><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-orga3536b6" class="outline-4">
|
||||
<h4 id="orga3536b6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org84b6e00" class="outline-4">
|
||||
<h4 id="org84b6e00"><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-org250797b" class="outline-4">
|
||||
<h4 id="org250797b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdb3c658" class="outline-4">
|
||||
<h4 id="orgdb3c658"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb5a7fff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgccf8c72" 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-org2bf5df3" class="outline-4">
|
||||
<h4 id="org2bf5df3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9aa2491" class="outline-4">
|
||||
<h4 id="org9aa2491"><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-orge9669b6" class="outline-3">
|
||||
<h3 id="orge9669b6"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgb41fcb3" class="outline-3">
|
||||
<h3 id="orgb41fcb3"><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-org77d49d2" class="outline-4">
|
||||
<h4 id="org77d49d2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org61e39d4" class="outline-4">
|
||||
<h4 id="org61e39d4"><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-org35d6f75" class="outline-4">
|
||||
<h4 id="org35d6f75"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf690050" class="outline-4">
|
||||
<h4 id="orgf690050"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1d49928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2898fc" 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-org9903798" class="outline-4">
|
||||
<h4 id="org9903798"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org995c259" class="outline-4">
|
||||
<h4 id="org995c259"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org2978874">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgacc9d5d">2. Precision</a></li>
|
||||
<li><a href="#org4144d26">3. Range</a></li>
|
||||
<li><a href="#orgaaa9388">4. Helper functions</a>
|
||||
<li><a href="#org1015cd6">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6e7aaf2">2. Precision</a></li>
|
||||
<li><a href="#org62e65fe">3. Range</a></li>
|
||||
<li><a href="#orgc7c3a2b">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7a2c93b">4.1. Epsilon</a></li>
|
||||
<li><a href="#org9d5f0b5">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orga748125">4.1. Epsilon</a></li>
|
||||
<li><a href="#orge4e213d">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org966e9c2">5. Approximate functions</a>
|
||||
<li><a href="#org62d7ae6">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge923615">5.1. Exponential</a></li>
|
||||
<li><a href="#orgf963ede">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-org2978874" class="outline-2">
|
||||
<h2 id="org2978874"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org1015cd6" class="outline-2">
|
||||
<h2 id="org1015cd6"><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="org484bebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2757f7b" 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-orgacc9d5d" class="outline-2">
|
||||
<h2 id="orgacc9d5d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org6e7aaf2" class="outline-2">
|
||||
<h2 id="org6e7aaf2"><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-org4144d26" class="outline-2">
|
||||
<h2 id="org4144d26"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org62e65fe" class="outline-2">
|
||||
<h2 id="org62e65fe"><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-orgaaa9388" class="outline-2">
|
||||
<h2 id="orgaaa9388"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgc7c3a2b" class="outline-2">
|
||||
<h2 id="orgc7c3a2b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org7a2c93b" class="outline-3">
|
||||
<h3 id="org7a2c93b"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orga748125" class="outline-3">
|
||||
<h3 id="orga748125"><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-org9d5f0b5" class="outline-3">
|
||||
<h3 id="org9d5f0b5"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orge4e213d" class="outline-3">
|
||||
<h3 id="orge4e213d"><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-org966e9c2" class="outline-2">
|
||||
<h2 id="org966e9c2"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org62d7ae6" class="outline-2">
|
||||
<h2 id="org62d7ae6"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orge923615" class="outline-3">
|
||||
<h3 id="orge923615"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgf963ede" class="outline-3">
|
||||
<h3 id="orgf963ede"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orga0575ac">1. Context</a>
|
||||
<li><a href="#org9ce79a2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org564cd65">1.1. Data structure</a></li>
|
||||
<li><a href="#org38012fb">1.2. Access functions</a>
|
||||
<li><a href="#org98cc3a1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd95a93b">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5251ab5">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgbd780f9">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org7dc49b8">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgccbe112">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91f6949">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org59b63de">1.4. Test</a></li>
|
||||
<li><a href="#org3ff49ca">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org12e0f39">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0575ac" class="outline-2">
|
||||
<h2 id="orga0575ac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9ce79a2" class="outline-2">
|
||||
<h2 id="org9ce79a2"><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-org564cd65" class="outline-3">
|
||||
<h3 id="org564cd65"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org98cc3a1" class="outline-3">
|
||||
<h3 id="org98cc3a1"><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-org38012fb" class="outline-3">
|
||||
<h3 id="org38012fb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd95a93b" class="outline-3">
|
||||
<h3 id="orgd95a93b"><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-org5251ab5" class="outline-4">
|
||||
<h4 id="org5251ab5"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org7dc49b8" class="outline-4">
|
||||
<h4 id="org7dc49b8"><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-orgbd780f9" class="outline-4">
|
||||
<h4 id="orgbd780f9"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgccbe112" class="outline-4">
|
||||
<h4 id="orgccbe112"><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-org91f6949" class="outline-3">
|
||||
<h3 id="org91f6949"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3ff49ca" class="outline-3">
|
||||
<h3 id="org3ff49ca"><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-org59b63de" class="outline-3">
|
||||
<h3 id="org59b63de"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org12e0f39" class="outline-3">
|
||||
<h3 id="org12e0f39"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org226e71c">1. Headers</a></li>
|
||||
<li><a href="#org4ff77c5">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org37083db">1. Headers</a></li>
|
||||
<li><a href="#orge608ce7">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org740fc04">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgd868a2e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3a4ab94">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org93814db">2.1.2. API</a></li>
|
||||
<li><a href="#org222ec3d">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org5858f54">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org443e28b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org849481b">2.1.2. API</a></li>
|
||||
<li><a href="#org7ae24dd">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org5a7d78e">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5c8ec1">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org8fe8062">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org830573e">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0a07a52">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgcb991ff">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgff5b61c">2.1.8. Performance</a></li>
|
||||
<li><a href="#org264a9db">2.1.9. Tests</a></li>
|
||||
<li><a href="#org0944f2a">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8e0fc74">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgcf32346">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2d9ebbb">2.1.8. Performance</a></li>
|
||||
<li><a href="#orga0bfd26">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ce93b2">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgac4b100">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orge150539">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgab364f7">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaebd7ca">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org749aea3">3.1.2. API</a></li>
|
||||
<li><a href="#org81d24a4">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgea7009c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgdc8e756">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org2184b03">3.1.2. API</a></li>
|
||||
<li><a href="#org574b029">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf945d9d">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org90e63fd">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org23d26e1">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeef1107">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfdd5c5a">3.1.6. C sources</a></li>
|
||||
<li><a href="#org9d6e645">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org38e1545">3.1.8. Performance</a></li>
|
||||
<li><a href="#org607a82d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org831cc48">3.1.6. C sources</a></li>
|
||||
<li><a href="#org69baeb9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9e7db29">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf54420a">4. Woodbury 2x2</a>
|
||||
<li><a href="#org448f7f9">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgf202eeb">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org317badd">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1623cf0">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org70f014d">4.1.2. API</a></li>
|
||||
<li><a href="#orgc86a2c6">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org7b0dde2">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org97641c3">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org91667ba">4.1.2. API</a></li>
|
||||
<li><a href="#org58e3fcc">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org4dff071">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb855357">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgcb585f8">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org281ec02">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga6c9ace">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgfef2326">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd1e21fa">4.1.8. Performance</a></li>
|
||||
<li><a href="#org0a812a7">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgf1439bc">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd6084b8">4.1.6. C sources</a></li>
|
||||
<li><a href="#org1d18db0">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgbd11ca0">4.1.8. Performance</a></li>
|
||||
<li><a href="#org5a689c9">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org665ecca">5. Woodbury 3x3</a>
|
||||
<li><a href="#org5bac262">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgb39a7c5">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org2f290fa">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5643967">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org6c79b11">5.1.2. API</a></li>
|
||||
<li><a href="#org94936c1">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org3bc7e78">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org339c911">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org1285d51">5.1.2. API</a></li>
|
||||
<li><a href="#org289cd8d">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org4285ce5">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgef00de2">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org663d412">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdccd9af">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga384907">5.1.6. C sources</a></li>
|
||||
<li><a href="#org3a190ef">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org92e809b">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgadbfd41">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgb9bb655">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaecd33b">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgecced21">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7b43b76">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgae8cdaf">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a0c2ae">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org737a239">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgee12388">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgd2dbb7b">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org81d0d5f">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb8a916d">6.1.2. API</a></li>
|
||||
<li><a href="#org6711668">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org50ca4cc">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org842a230">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org65b7e10">6.1.2. API</a></li>
|
||||
<li><a href="#org787d42c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org9a7db0b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd39f1c5">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org192a3dc">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8051a21">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1dec7f2">6.1.6. C source</a></li>
|
||||
<li><a href="#org41aed7e">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5ada618">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgbd87e9e">6.1.9. Test</a></li>
|
||||
<li><a href="#org7307b5e">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgce4ae9d">6.1.6. C source</a></li>
|
||||
<li><a href="#orgf15ab08">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgbee1c15">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orga0e9987">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f616ad">7. End of files</a></li>
|
||||
<li><a href="#org71f8e7b">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org226e71c" class="outline-2">
|
||||
<h2 id="org226e71c"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org37083db" class="outline-2">
|
||||
<h2 id="org37083db"><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-org4ff77c5" class="outline-2">
|
||||
<h2 id="org4ff77c5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orge608ce7" class="outline-2">
|
||||
<h2 id="orge608ce7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org740fc04" class="outline-3">
|
||||
<h3 id="org740fc04"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgd868a2e" class="outline-3">
|
||||
<h3 id="orgd868a2e"><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-org3a4ab94" class="outline-4">
|
||||
<h4 id="org3a4ab94"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org443e28b" class="outline-4">
|
||||
<h4 id="org443e28b"><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-org93814db" class="outline-4">
|
||||
<h4 id="org93814db"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org849481b" class="outline-4">
|
||||
<h4 id="org849481b"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1778ca8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a33449" 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-org222ec3d" class="outline-4">
|
||||
<h4 id="org222ec3d"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org7ae24dd" class="outline-4">
|
||||
<h4 id="org7ae24dd"><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-org5858f54" class="outline-4">
|
||||
<h4 id="org5858f54"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5a7d78e" class="outline-4">
|
||||
<h4 id="org5a7d78e"><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-orgd5c8ec1" class="outline-5">
|
||||
<h5 id="orgd5c8ec1"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org8fe8062" class="outline-5">
|
||||
<h5 id="org8fe8062"><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-org830573e" class="outline-4">
|
||||
<h4 id="org830573e"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org0944f2a" class="outline-4">
|
||||
<h4 id="org0944f2a"><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-org0a07a52" class="outline-4">
|
||||
<h4 id="org0a07a52"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org8e0fc74" class="outline-4">
|
||||
<h4 id="org8e0fc74"><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="org3ee9d43"><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="orga0d8290"><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="orgf16d1fa"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4fc2d87"><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="org4fe7532"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb03fc14"><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-orgcb991ff" class="outline-4">
|
||||
<h4 id="orgcb991ff"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgcf32346" class="outline-4">
|
||||
<h4 id="orgcf32346"><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-orgff5b61c" class="outline-4">
|
||||
<h4 id="orgff5b61c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org2d9ebbb" class="outline-4">
|
||||
<h4 id="org2d9ebbb"><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-org264a9db" class="outline-4">
|
||||
<h4 id="org264a9db"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orga0bfd26" class="outline-4">
|
||||
<h4 id="orga0bfd26"><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-org6ce93b2" class="outline-2">
|
||||
<h2 id="org6ce93b2"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgac4b100" class="outline-2">
|
||||
<h2 id="orgac4b100"><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-orge150539" class="outline-3">
|
||||
<h3 id="orge150539"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgab364f7" class="outline-3">
|
||||
<h3 id="orgab364f7"><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-orgaebd7ca" class="outline-4">
|
||||
<h4 id="orgaebd7ca"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgdc8e756" class="outline-4">
|
||||
<h4 id="orgdc8e756"><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-org749aea3" class="outline-4">
|
||||
<h4 id="org749aea3"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org2184b03" class="outline-4">
|
||||
<h4 id="org2184b03"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgd217d41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3830732" 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-org81d24a4" class="outline-4">
|
||||
<h4 id="org81d24a4"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org574b029" class="outline-4">
|
||||
<h4 id="org574b029"><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-orgea7009c" class="outline-4">
|
||||
<h4 id="orgea7009c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf945d9d" class="outline-4">
|
||||
<h4 id="orgf945d9d"><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-org90e63fd" class="outline-5">
|
||||
<h5 id="org90e63fd"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org23d26e1" class="outline-5">
|
||||
<h5 id="org23d26e1"><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-orgeef1107" class="outline-4">
|
||||
<h4 id="orgeef1107"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org607a82d" class="outline-4">
|
||||
<h4 id="org607a82d"><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-orgfdd5c5a" class="outline-4">
|
||||
<h4 id="orgfdd5c5a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org831cc48" class="outline-4">
|
||||
<h4 id="org831cc48"><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="org9211039"><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="org2e32407"><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="orgf628259"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgede6ae4"><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="orgffa77eb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgecb0f11"><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-org9d6e645" class="outline-4">
|
||||
<h4 id="org9d6e645"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org69baeb9" class="outline-4">
|
||||
<h4 id="org69baeb9"><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-org38e1545" class="outline-4">
|
||||
<h4 id="org38e1545"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9e7db29" class="outline-4">
|
||||
<h4 id="org9e7db29"><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-orgf54420a" class="outline-2">
|
||||
<h2 id="orgf54420a"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org448f7f9" class="outline-2">
|
||||
<h2 id="org448f7f9"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf202eeb" class="outline-3">
|
||||
<h3 id="orgf202eeb"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org317badd" class="outline-3">
|
||||
<h3 id="org317badd"><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-org1623cf0" class="outline-4">
|
||||
<h4 id="org1623cf0"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org97641c3" class="outline-4">
|
||||
<h4 id="org97641c3"><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-org70f014d" class="outline-4">
|
||||
<h4 id="org70f014d"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org91667ba" class="outline-4">
|
||||
<h4 id="org91667ba"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org0ed77df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0148a7f" 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-orgc86a2c6" class="outline-4">
|
||||
<h4 id="orgc86a2c6"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org58e3fcc" class="outline-4">
|
||||
<h4 id="org58e3fcc"><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-org7b0dde2" class="outline-4">
|
||||
<h4 id="org7b0dde2"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4dff071" class="outline-4">
|
||||
<h4 id="org4dff071"><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-orgb855357" class="outline-5">
|
||||
<h5 id="orgb855357"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgcb585f8" class="outline-5">
|
||||
<h5 id="orgcb585f8"><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-org281ec02" class="outline-4">
|
||||
<h4 id="org281ec02"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf1439bc" class="outline-4">
|
||||
<h4 id="orgf1439bc"><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-orga6c9ace" class="outline-4">
|
||||
<h4 id="orga6c9ace"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd6084b8" class="outline-4">
|
||||
<h4 id="orgd6084b8"><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="org2e35f72"><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="orgb7b8bd2"><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-orgfef2326" class="outline-4">
|
||||
<h4 id="orgfef2326"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1d18db0" class="outline-4">
|
||||
<h4 id="org1d18db0"><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-orgd1e21fa" class="outline-4">
|
||||
<h4 id="orgd1e21fa"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgbd11ca0" class="outline-4">
|
||||
<h4 id="orgbd11ca0"><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-org0a812a7" class="outline-4">
|
||||
<h4 id="org0a812a7"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org5a689c9" class="outline-4">
|
||||
<h4 id="org5a689c9"><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-org665ecca" class="outline-2">
|
||||
<h2 id="org665ecca"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org5bac262" class="outline-2">
|
||||
<h2 id="org5bac262"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgb39a7c5" class="outline-3">
|
||||
<h3 id="orgb39a7c5"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org2f290fa" class="outline-3">
|
||||
<h3 id="org2f290fa"><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-org5643967" class="outline-4">
|
||||
<h4 id="org5643967"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org339c911" class="outline-4">
|
||||
<h4 id="org339c911"><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-org6c79b11" class="outline-4">
|
||||
<h4 id="org6c79b11"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org1285d51" class="outline-4">
|
||||
<h4 id="org1285d51"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgc353236" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45375d8" 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-org94936c1" class="outline-4">
|
||||
<h4 id="org94936c1"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org289cd8d" class="outline-4">
|
||||
<h4 id="org289cd8d"><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-org3bc7e78" class="outline-4">
|
||||
<h4 id="org3bc7e78"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4285ce5" class="outline-4">
|
||||
<h4 id="org4285ce5"><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-orgef00de2" class="outline-5">
|
||||
<h5 id="orgef00de2"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org663d412" class="outline-5">
|
||||
<h5 id="org663d412"><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-orgdccd9af" class="outline-4">
|
||||
<h4 id="orgdccd9af"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb9bb655" class="outline-4">
|
||||
<h4 id="orgb9bb655"><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-orga384907" class="outline-4">
|
||||
<h4 id="orga384907"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgaecd33b" class="outline-4">
|
||||
<h4 id="orgaecd33b"><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="orga1c9009"><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="orgf74be36"><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-org3a190ef" class="outline-4">
|
||||
<h4 id="org3a190ef"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgecced21" class="outline-4">
|
||||
<h4 id="orgecced21"><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-org92e809b" class="outline-4">
|
||||
<h4 id="org92e809b"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7b43b76" class="outline-4">
|
||||
<h4 id="org7b43b76"><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-orgadbfd41" class="outline-4">
|
||||
<h4 id="orgadbfd41"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgae8cdaf" class="outline-4">
|
||||
<h4 id="orgae8cdaf"><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-org9a0c2ae" class="outline-2">
|
||||
<h2 id="org9a0c2ae"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org737a239" class="outline-2">
|
||||
<h2 id="org737a239"><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-orgee12388" class="outline-3">
|
||||
<h3 id="orgee12388"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgd2dbb7b" class="outline-3">
|
||||
<h3 id="orgd2dbb7b"><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-org81d0d5f" class="outline-4">
|
||||
<h4 id="org81d0d5f"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org842a230" class="outline-4">
|
||||
<h4 id="org842a230"><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-orgb8a916d" class="outline-4">
|
||||
<h4 id="orgb8a916d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org65b7e10" class="outline-4">
|
||||
<h4 id="org65b7e10"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org4dae0a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae841b0" 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-org6711668" class="outline-4">
|
||||
<h4 id="org6711668"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org787d42c" class="outline-4">
|
||||
<h4 id="org787d42c"><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-org50ca4cc" class="outline-4">
|
||||
<h4 id="org50ca4cc"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9a7db0b" class="outline-4">
|
||||
<h4 id="org9a7db0b"><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-orgd39f1c5" class="outline-5">
|
||||
<h5 id="orgd39f1c5"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org192a3dc" class="outline-5">
|
||||
<h5 id="org192a3dc"><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-org8051a21" class="outline-4">
|
||||
<h4 id="org8051a21"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7307b5e" class="outline-4">
|
||||
<h4 id="org7307b5e"><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-org1dec7f2" class="outline-4">
|
||||
<h4 id="org1dec7f2"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgce4ae9d" class="outline-4">
|
||||
<h4 id="orgce4ae9d"><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="org39c78c7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org84b8211"><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-org41aed7e" class="outline-4">
|
||||
<h4 id="org41aed7e"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf15ab08" class="outline-4">
|
||||
<h4 id="orgf15ab08"><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-org5ada618" class="outline-4">
|
||||
<h4 id="org5ada618"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgbee1c15" class="outline-4">
|
||||
<h4 id="orgbee1c15"><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-orgbd87e9e" class="outline-4">
|
||||
<h4 id="orgbd87e9e"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orga0e9987" class="outline-4">
|
||||
<h4 id="orga0e9987"><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-org2f616ad" class="outline-2">
|
||||
<h2 id="org2f616ad"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org71f8e7b" class="outline-2">
|
||||
<h2 id="org71f8e7b"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org3ccc0cc">1. CHBrClF</a>
|
||||
<li><a href="#orgf8540ba">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org236386d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org16b27c3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgbc1009e">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb19c8f5">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org8683f90">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc0a730f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org288d85e">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3f989d0">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98d7d55">2. N2</a>
|
||||
<li><a href="#org0434503">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org79343b4">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org32215ec">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5a1f7d7">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org0d84dad">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org31ecfaa">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgec2b197">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ccc0cc" class="outline-2">
|
||||
<h2 id="org3ccc0cc"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgf8540ba" class="outline-2">
|
||||
<h2 id="orgf8540ba"><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-org236386d" class="outline-3">
|
||||
<h3 id="org236386d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org8683f90" class="outline-3">
|
||||
<h3 id="org8683f90"><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-org16b27c3" class="outline-3">
|
||||
<h3 id="org16b27c3"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc0a730f" class="outline-3">
|
||||
<h3 id="orgc0a730f"><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-orgbc1009e" class="outline-3">
|
||||
<h3 id="orgbc1009e"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org288d85e" class="outline-3">
|
||||
<h3 id="org288d85e"><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-orgb19c8f5" class="outline-3">
|
||||
<h3 id="orgb19c8f5"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3f989d0" class="outline-3">
|
||||
<h3 id="org3f989d0"><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-org98d7d55" class="outline-2">
|
||||
<h2 id="org98d7d55"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org0434503" class="outline-2">
|
||||
<h2 id="org0434503"><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-org79343b4" class="outline-3">
|
||||
<h3 id="org79343b4"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0d84dad" class="outline-3">
|
||||
<h3 id="org0d84dad"><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-org32215ec" class="outline-3">
|
||||
<h3 id="org32215ec"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org31ecfaa" class="outline-3">
|
||||
<h3 id="org31ecfaa"><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.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a1f7d7" class="outline-3">
|
||||
<h3 id="org5a1f7d7"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgec2b197" class="outline-3">
|
||||
<h3 id="orgec2b197"><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
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#org5f4b446">1. Local functions</a>
|
||||
<li><a href="#orga6029d8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5bd4258">1.1. Open file</a></li>
|
||||
<li><a href="#org0cfb977">1.2. Electron</a></li>
|
||||
<li><a href="#orgd436747">1.3. Nucleus</a>
|
||||
<li><a href="#org340ca98">1.1. Open file</a></li>
|
||||
<li><a href="#orgc5b4f74">1.2. Electron</a></li>
|
||||
<li><a href="#org1417e9d">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb69e91">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4bf9dcd">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org38cf76a">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb7254f4">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgdbc5b4d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org23e8518">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2b11c5">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgde4b7e9">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2558d9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgeb0bacf">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org80e240d">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org74915cd">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org561a362">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7b559ed">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge0e8dc1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga308af5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org8834516">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org72bba2f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge1fb3e6">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6549007">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org31cc7f2">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbeaf075">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org04e226c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4774442">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org51523a0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge7e41d1">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org43a172c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org746f62c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1be45d7">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2eee315">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb96a5db">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgcdb6131">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgedfb2b5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org5630a5d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge186ee1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org3ccc89c">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbe91b2">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb71f5b1">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org37640bb">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org33628bf">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org347650d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgcec3a4d">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fb17c1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org186dcdb">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89f8c9a">2. Read everything</a></li>
|
||||
<li><a href="#org131bd6d">3. Test</a>
|
||||
<li><a href="#orgd34d0ff">2. Read everything</a></li>
|
||||
<li><a href="#org1ef68b7">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org032c021">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgcd5f4ab">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgebbb223">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org84ae417">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgd57f2f1">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf56ead1">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org0f9a5b7">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org32c4201">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-org5f4b446" class="outline-2">
|
||||
<h2 id="org5f4b446"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga6029d8" class="outline-2">
|
||||
<h2 id="orga6029d8"><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-org5bd4258" class="outline-3">
|
||||
<h3 id="org5bd4258"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org340ca98" class="outline-3">
|
||||
<h3 id="org340ca98"><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-org0cfb977" class="outline-3">
|
||||
<h3 id="org0cfb977"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgc5b4f74" class="outline-3">
|
||||
<h3 id="orgc5b4f74"><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-orgd436747" class="outline-3">
|
||||
<h3 id="orgd436747"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org1417e9d" class="outline-3">
|
||||
<h3 id="org1417e9d"><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-orgfb69e91" class="outline-4">
|
||||
<h4 id="orgfb69e91"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb7254f4" class="outline-4">
|
||||
<h4 id="orgb7254f4"><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-org4bf9dcd" class="outline-4">
|
||||
<h4 id="org4bf9dcd"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgdbc5b4d" class="outline-4">
|
||||
<h4 id="orgdbc5b4d"><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-org38cf76a" class="outline-4">
|
||||
<h4 id="org38cf76a"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org23e8518" class="outline-4">
|
||||
<h4 id="org23e8518"><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-orgb2b11c5" class="outline-3">
|
||||
<h3 id="orgb2b11c5"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgde4b7e9" class="outline-3">
|
||||
<h3 id="orgde4b7e9"><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-orgd2558d9" class="outline-4">
|
||||
<h4 id="orgd2558d9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org04e226c" class="outline-4">
|
||||
<h4 id="org04e226c"><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-orgeb0bacf" class="outline-4">
|
||||
<h4 id="orgeb0bacf"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org4774442" class="outline-4">
|
||||
<h4 id="org4774442"><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-org80e240d" class="outline-4">
|
||||
<h4 id="org80e240d"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org51523a0" class="outline-4">
|
||||
<h4 id="org51523a0"><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-org74915cd" class="outline-4">
|
||||
<h4 id="org74915cd"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orge7e41d1" class="outline-4">
|
||||
<h4 id="orge7e41d1"><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-org561a362" class="outline-4">
|
||||
<h4 id="org561a362"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org43a172c" class="outline-4">
|
||||
<h4 id="org43a172c"><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-org7b559ed" class="outline-4">
|
||||
<h4 id="org7b559ed"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org746f62c" class="outline-4">
|
||||
<h4 id="org746f62c"><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-orge0e8dc1" class="outline-4">
|
||||
<h4 id="orge0e8dc1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org1be45d7" class="outline-4">
|
||||
<h4 id="org1be45d7"><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-orga308af5" class="outline-4">
|
||||
<h4 id="orga308af5"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org2eee315" class="outline-4">
|
||||
<h4 id="org2eee315"><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-org8834516" class="outline-4">
|
||||
<h4 id="org8834516"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgb96a5db" class="outline-4">
|
||||
<h4 id="orgb96a5db"><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-org72bba2f" class="outline-4">
|
||||
<h4 id="org72bba2f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgcdb6131" class="outline-4">
|
||||
<h4 id="orgcdb6131"><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-orge1fb3e6" class="outline-4">
|
||||
<h4 id="orge1fb3e6"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgedfb2b5" class="outline-4">
|
||||
<h4 id="orgedfb2b5"><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-org6549007" class="outline-4">
|
||||
<h4 id="org6549007"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org5630a5d" class="outline-4">
|
||||
<h4 id="org5630a5d"><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-org31cc7f2" class="outline-4">
|
||||
<h4 id="org31cc7f2"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orge186ee1" class="outline-4">
|
||||
<h4 id="orge186ee1"><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-orgbeaf075" class="outline-4">
|
||||
<h4 id="orgbeaf075"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org3ccc89c" class="outline-4">
|
||||
<h4 id="org3ccc89c"><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-orgbbe91b2" class="outline-3">
|
||||
<h3 id="orgbbe91b2"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb71f5b1" class="outline-3">
|
||||
<h3 id="orgb71f5b1"><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-org37640bb" class="outline-4">
|
||||
<h4 id="org37640bb"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org347650d" class="outline-4">
|
||||
<h4 id="org347650d"><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-org33628bf" class="outline-4">
|
||||
<h4 id="org33628bf"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgcec3a4d" class="outline-4">
|
||||
<h4 id="orgcec3a4d"><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-org8fb17c1" class="outline-3">
|
||||
<h3 id="org8fb17c1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org186dcdb" class="outline-3">
|
||||
<h3 id="org186dcdb"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org89f8c9a" class="outline-2">
|
||||
<h2 id="org89f8c9a"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgd34d0ff" class="outline-2">
|
||||
<h2 id="orgd34d0ff"><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-org131bd6d" class="outline-2">
|
||||
<h2 id="org131bd6d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org1ef68b7" class="outline-2">
|
||||
<h2 id="org1ef68b7"><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-org032c021" class="outline-4">
|
||||
<h4 id="org032c021"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgd57f2f1" class="outline-4">
|
||||
<h4 id="orgd57f2f1"><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-orgcd5f4ab" class="outline-4">
|
||||
<h4 id="orgcd5f4ab"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgf56ead1" class="outline-4">
|
||||
<h4 id="orgf56ead1"><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-orgebbb223" class="outline-4">
|
||||
<h4 id="orgebbb223"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org0f9a5b7" class="outline-4">
|
||||
<h4 id="org0f9a5b7"><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-org84ae417" class="outline-4">
|
||||
<h4 id="org84ae417"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org32c4201" class="outline-4">
|
||||
<h4 id="org32c4201"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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>
|
||||
<!-- 2024-12-14 Sat 10:57 -->
|
||||
<!-- 2024-12-14 Sat 13:51 -->
|
||||
<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="#orge786253">1. Verificarlo probes</a>
|
||||
<li><a href="#org579045e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1fbc18">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2695319">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7b02134">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3b19ae6">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org01e59b6">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgdf540eb">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0c2b891">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc774764">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc1713bb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf122c3d">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="#orgf0d1fc1">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgfe87c2d">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge786253" class="outline-2">
|
||||
<h2 id="orge786253"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org579045e" class="outline-2">
|
||||
<h2 id="org579045e"><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-orgb1fbc18" class="outline-3">
|
||||
<h3 id="orgb1fbc18"><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-orgdf540eb" class="outline-3">
|
||||
<h3 id="orgdf540eb"><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-org2695319" class="outline-3">
|
||||
<h3 id="org2695319"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org0c2b891" class="outline-3">
|
||||
<h3 id="org0c2b891"><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-org7b02134" class="outline-3">
|
||||
<h3 id="org7b02134"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgc774764" class="outline-3">
|
||||
<h3 id="orgc774764"><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-org3b19ae6" class="outline-3">
|
||||
<h3 id="org3b19ae6"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc1713bb" class="outline-3">
|
||||
<h3 id="orgc1713bb"><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-org01e59b6" class="outline-3">
|
||||
<h3 id="org01e59b6"><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-orgf122c3d" class="outline-3">
|
||||
<h3 id="orgf122c3d"><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-orgf0d1fc1" class="outline-2">
|
||||
<h2 id="orgf0d1fc1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgfe87c2d" class="outline-2">
|
||||
<h2 id="orgfe87c2d"><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: 2024-12-14 Sat 10:57</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 13:51</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