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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 14:34 -->
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<!-- 2024-12-14 Sat 15:32 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-12-14 Sat 14:34</p>
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||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
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<!-- 2024-12-14 Sat 15:32 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgec94500">1. Installing QMCkl</a>
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||||
<li><a href="#orgf52368a">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga24b2c2">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgea2c33d">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5879f33">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org49a8954">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="#org97b43b8">2. Using QMCkl</a></li>
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||||
<li><a href="#orgd087763">3. Developing in QMCkl</a>
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||||
<li><a href="#orgde89368">2. Using QMCkl</a></li>
|
||||
<li><a href="#orga199da4">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga703745">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4ce69d1">3.2. Source code editing</a></li>
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||||
<li><a href="#org43cc94d">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgfd26a26">3.4. Coding rules</a></li>
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||||
<li><a href="#orgddccf58">3.5. Design of the library</a></li>
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<li><a href="#org7846c87">3.6. Naming conventions</a></li>
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<li><a href="#org893d7f6">3.7. Application programming interface</a></li>
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||||
<li><a href="#org4a61de0">3.8. Global state</a></li>
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||||
<li><a href="#org95042a6">3.9. Headers</a></li>
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||||
<li><a href="#org994d897">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org8922d0d">3.11. High-level functions</a></li>
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||||
<li><a href="#orgaf36121">3.12. Numerical precision</a></li>
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||||
<li><a href="#org0ca181d">3.13. Algorithms</a></li>
|
||||
<li><a href="#org7bf6516">3.1. Literate programming</a></li>
|
||||
<li><a href="#org7255a5c">3.2. Source code editing</a></li>
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||||
<li><a href="#org8e84879">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgf66d6e1">3.4. Coding rules</a></li>
|
||||
<li><a href="#org2b98ac9">3.5. Design of the library</a></li>
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||||
<li><a href="#orgaea1854">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3f5a6a4">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc83a5b1">3.8. Global state</a></li>
|
||||
<li><a href="#org7d608d4">3.9. Headers</a></li>
|
||||
<li><a href="#org00a119a">3.10. Low-level functions</a></li>
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||||
<li><a href="#orge7ab76d">3.11. High-level functions</a></li>
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||||
<li><a href="#org608e722">3.12. Numerical precision</a></li>
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||||
<li><a href="#org58ff5cd">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-orgec94500" class="outline-2">
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||||
<h2 id="orgec94500"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgf52368a" class="outline-2">
|
||||
<h2 id="orgf52368a"><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-orga24b2c2" class="outline-3">
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||||
<h3 id="orga24b2c2"><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-org5879f33" class="outline-3">
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||||
<h3 id="org5879f33"><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-orgea2c33d" class="outline-3">
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||||
<h3 id="orgea2c33d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
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<div id="outline-container-org49a8954" class="outline-3">
|
||||
<h3 id="org49a8954"><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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||||
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<div id="outline-container-org97b43b8" class="outline-2">
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<h2 id="org97b43b8"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgde89368" class="outline-2">
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||||
<h2 id="orgde89368"><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-orgd087763" class="outline-2">
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||||
<h2 id="orgd087763"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orga199da4" class="outline-2">
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<h2 id="orga199da4"><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-orga703745" class="outline-3">
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<h3 id="orga703745"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org7bf6516" class="outline-3">
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||||
<h3 id="org7bf6516"><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-org4ce69d1" class="outline-3">
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<h3 id="org4ce69d1"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org7255a5c" class="outline-3">
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||||
<h3 id="org7255a5c"><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-org43cc94d" class="outline-3">
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||||
<h3 id="org43cc94d"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org8e84879" class="outline-3">
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||||
<h3 id="org8e84879"><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-orgfd26a26" class="outline-3">
|
||||
<h3 id="orgfd26a26"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgf66d6e1" class="outline-3">
|
||||
<h3 id="orgf66d6e1"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgddccf58" class="outline-3">
|
||||
<h3 id="orgddccf58"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org2b98ac9" class="outline-3">
|
||||
<h3 id="org2b98ac9"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<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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||||
|
||||
<div id="outline-container-org7846c87" class="outline-3">
|
||||
<h3 id="org7846c87"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgaea1854" class="outline-3">
|
||||
<h3 id="orgaea1854"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -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-org893d7f6" class="outline-3">
|
||||
<h3 id="org893d7f6"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org3f5a6a4" class="outline-3">
|
||||
<h3 id="org3f5a6a4"><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-org4a61de0" class="outline-3">
|
||||
<h3 id="org4a61de0"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc83a5b1" class="outline-3">
|
||||
<h3 id="orgc83a5b1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgfdea3d3">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orge76dc33">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
<div id="outline-container-org95042a6" class="outline-3">
|
||||
<h3 id="org95042a6"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org7d608d4" class="outline-3">
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||||
<h3 id="org7d608d4"><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-org994d897" class="outline-3">
|
||||
<h3 id="org994d897"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org00a119a" class="outline-3">
|
||||
<h3 id="org00a119a"><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="#orgfdea3d3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge76dc33"><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-org8922d0d" class="outline-3">
|
||||
<h3 id="org8922d0d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orge7ab76d" class="outline-3">
|
||||
<h3 id="orge7ab76d"><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-orgaf36121" class="outline-3">
|
||||
<h3 id="orgaf36121"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org608e722" class="outline-3">
|
||||
<h3 id="org608e722"><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="#orgfdea3d3"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge76dc33"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ca181d" class="outline-3">
|
||||
<h3 id="org0ca181d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org58ff5cd" class="outline-3">
|
||||
<h3 id="org58ff5cd"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgcfd10cc">1. Introduction</a></li>
|
||||
<li><a href="#org41d8d8a">2. Context</a>
|
||||
<li><a href="#orgcad9bff">1. Introduction</a></li>
|
||||
<li><a href="#org9188ec4">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2ea53ff">2.1. Constant data</a>
|
||||
<li><a href="#orgd191225">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9b1b6f">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgf418aa4">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6ff50d4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd15c40a">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org9165730">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgbc4cef5">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4359717">2.1.2. Access functions</a>
|
||||
<li><a href="#org4bcf05a">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe43199">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgedcf5c0">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org22aded9">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3e79d7f">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d834b3">2.2. Computed data</a>
|
||||
<li><a href="#org10fb90e">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org3dfdc86">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9411d34">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0cea209">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org6b5c1f8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc696f98">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgfcef03a">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce6f613">3. Radial part</a>
|
||||
<li><a href="#orge4935ba">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org99463a9">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org53c6478">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd7ae26e">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org6b2637b">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga62a567">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org5f16652">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc0fd8b">4. Polynomial part</a>
|
||||
<li><a href="#org71f2349">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9e84106">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7e4c8e5">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org99d8636">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org80420c0">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c94845">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc3fbc4a">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org10ee6ac">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgbb02f3c">5.2. Values only</a>
|
||||
<li><a href="#org983c3bf">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgc4c8c55">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf786c30">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2d97ccb">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5565034">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgc9aecd5">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org89047ab">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb8dd036">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbc5ef3">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org86a43f4">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8321b1">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org7525f14">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org320f677">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orge4f4490">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org8ebc568">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgdd2d077">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-orgcfd10cc" class="outline-2">
|
||||
<h2 id="orgcfd10cc"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgcad9bff" class="outline-2">
|
||||
<h2 id="orgcad9bff"><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-org41d8d8a" class="outline-2">
|
||||
<h2 id="org41d8d8a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org9188ec4" class="outline-2">
|
||||
<h2 id="org9188ec4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2ea53ff" class="outline-3">
|
||||
<h3 id="org2ea53ff"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd191225" class="outline-3">
|
||||
<h3 id="orgd191225"><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="org0dccd94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b88d2e" 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="orgc9145e2"><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="orgb14acf6"><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="orge440549"><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="org199fb6f"><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-orgd9b1b6f" class="outline-4">
|
||||
<h4 id="orgd9b1b6f"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgf418aa4" class="outline-4">
|
||||
<h4 id="orgf418aa4"><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="#org41d8d8a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org9188ec4">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ff50d4" class="outline-5">
|
||||
<h5 id="org6ff50d4"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org9165730" class="outline-5">
|
||||
<h5 id="org9165730"><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-orgd15c40a" class="outline-5">
|
||||
<h5 id="orgd15c40a"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbc4cef5" class="outline-5">
|
||||
<h5 id="orgbc4cef5"><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-org4359717" class="outline-4">
|
||||
<h4 id="org4359717"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org4bcf05a" class="outline-4">
|
||||
<h4 id="org4bcf05a"><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="#org41d8d8a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org9188ec4">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe43199" class="outline-5">
|
||||
<h5 id="orgfe43199"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org22aded9" class="outline-5">
|
||||
<h5 id="org22aded9"><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-orgedcf5c0" class="outline-5">
|
||||
<h5 id="orgedcf5c0"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3e79d7f" class="outline-5">
|
||||
<h5 id="org3e79d7f"><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-org8d834b3" class="outline-3">
|
||||
<h3 id="org8d834b3"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org10fb90e" class="outline-3">
|
||||
<h3 id="org10fb90e"><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-org3dfdc86" class="outline-4">
|
||||
<h4 id="org3dfdc86"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org6b5c1f8" class="outline-4">
|
||||
<h4 id="org6b5c1f8"><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-org9411d34" class="outline-4">
|
||||
<h4 id="org9411d34"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgc696f98" class="outline-4">
|
||||
<h4 id="orgc696f98"><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-org0cea209" class="outline-4">
|
||||
<h4 id="org0cea209"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgfcef03a" class="outline-4">
|
||||
<h4 id="orgfcef03a"><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="#org53c6478">3.2</a>.
|
||||
See section <a href="#orga62a567">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org53c6478">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgd7ae26e">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org5f16652">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgd7ae26e">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="#org3c94845">5</a>.
|
||||
See section <a href="#orgc3fbc4a">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="#org3c94845">5</a>.
|
||||
the current coordinates. See section <a href="#orgc3fbc4a">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce6f613" class="outline-2">
|
||||
<h2 id="orgce6f613"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orge4935ba" class="outline-2">
|
||||
<h2 id="orge4935ba"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org99463a9" class="outline-3">
|
||||
<h3 id="org99463a9"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org6b2637b" class="outline-3">
|
||||
<h3 id="org6b2637b"><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-org53c6478" class="outline-3">
|
||||
<h3 id="org53c6478"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga62a567" class="outline-3">
|
||||
<h3 id="orga62a567"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org15e6eda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6824a16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7ae26e" class="outline-3">
|
||||
<h3 id="orgd7ae26e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org5f16652" class="outline-3">
|
||||
<h3 id="org5f16652"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org383b4a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org42d38b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc0fd8b" class="outline-2">
|
||||
<h2 id="orgfc0fd8b"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org71f2349" class="outline-2">
|
||||
<h2 id="org71f2349"><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-org9e84106" class="outline-3">
|
||||
<h3 id="org9e84106"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org99d8636" class="outline-3">
|
||||
<h3 id="org99d8636"><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="orgb412fb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc29e582" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e4c8e5" class="outline-3">
|
||||
<h3 id="org7e4c8e5"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org80420c0" class="outline-3">
|
||||
<h3 id="org80420c0"><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="org57125bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee4f860" 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-org3c94845" class="outline-2">
|
||||
<h2 id="org3c94845"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc3fbc4a" class="outline-2">
|
||||
<h2 id="orgc3fbc4a"><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-org10ee6ac" class="outline-3">
|
||||
<h3 id="org10ee6ac"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org983c3bf" class="outline-3">
|
||||
<h3 id="org983c3bf"><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-orgbb02f3c" class="outline-3">
|
||||
<h3 id="orgbb02f3c"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orgc4c8c55" class="outline-3">
|
||||
<h3 id="orgc4c8c55"><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-orgf786c30" class="outline-4">
|
||||
<h4 id="orgf786c30"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgc9aecd5" class="outline-4">
|
||||
<h4 id="orgc9aecd5"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org8f92c11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ca0058" 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-org2d97ccb" class="outline-4">
|
||||
<h4 id="org2d97ccb"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org89047ab" class="outline-4">
|
||||
<h4 id="org89047ab"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgf816ec1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e0834f" 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-org5565034" class="outline-4">
|
||||
<h4 id="org5565034"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgb8dd036" class="outline-4">
|
||||
<h4 id="orgb8dd036"><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-orgbbc5ef3" class="outline-3">
|
||||
<h3 id="orgbbc5ef3"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org86a43f4" class="outline-3">
|
||||
<h3 id="org86a43f4"><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-orgd8321b1" class="outline-4">
|
||||
<h4 id="orgd8321b1"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orge4f4490" class="outline-4">
|
||||
<h4 id="orge4f4490"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orgffc9aa5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c65266" 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-org7525f14" class="outline-4">
|
||||
<h4 id="org7525f14"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8ebc568" class="outline-4">
|
||||
<h4 id="org8ebc568"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgba2f695" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org18fa22d" 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-org320f677" class="outline-4">
|
||||
<h4 id="org320f677"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgdd2d077" class="outline-4">
|
||||
<h4 id="orgdd2d077"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org611008e">-</a></li>
|
||||
<li><a href="#org914e292">1. Data types</a>
|
||||
<li><a href="#org3657905">-</a></li>
|
||||
<li><a href="#org12fba66">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org5d84dd7">1.1. Vector</a></li>
|
||||
<li><a href="#org8ba7c6f">1.2. Matrix</a></li>
|
||||
<li><a href="#orgf65902b">1.3. Tensor</a></li>
|
||||
<li><a href="#org6465af0">1.4. Reshaping</a>
|
||||
<li><a href="#org6f6d9d2">1.1. Vector</a></li>
|
||||
<li><a href="#org9872789">1.2. Matrix</a></li>
|
||||
<li><a href="#org6394fa0">1.3. Tensor</a></li>
|
||||
<li><a href="#orgc0b7be2">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org811aa06">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org72520cc">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org1470a23">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org40743d0">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org16f1572">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org8f00847">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org10aef51">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org169b7e5">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb1119f8">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org7dd2326">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge9c5204">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org7f3d756">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6415c72">1.5. Access macros</a></li>
|
||||
<li><a href="#org49a2720">1.6. Set all elements</a>
|
||||
<li><a href="#org1776d0d">1.5. Access macros</a></li>
|
||||
<li><a href="#org43a4bde">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3c1464">1.6.1. Vector</a></li>
|
||||
<li><a href="#org21f44ff">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org17bd082">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgdbe3ed4">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd35daf7">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org07a7759">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea5a48b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org42d1924">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org7e94cfc">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9aa62c7">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc82d3e7">2. Matrix operations</a>
|
||||
<li><a href="#orgd34a08d">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9578df">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0fb7420">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6849fe0">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1d441d7">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org59c392b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org9ea4c2e">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org598c5b3">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgf1b0c0c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org526d8b1">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org57c3b53">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0c17113">2.5.1. C interface</a></li>
|
||||
<li><a href="#org6a5ecfb">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e1f6d3">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org949e76f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1703e69">3. Utilities</a></li>
|
||||
<li><a href="#orga07a6eb">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org611008e" class="outline-2">
|
||||
<h2 id="org611008e">-</h2>
|
||||
<div class="outline-text-2" id="text-org611008e">
|
||||
<div id="outline-container-org3657905" class="outline-2">
|
||||
<h2 id="org3657905">-</h2>
|
||||
<div class="outline-text-2" id="text-org3657905">
|
||||
<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-org914e292" class="outline-2">
|
||||
<h2 id="org914e292"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org12fba66" class="outline-2">
|
||||
<h2 id="org12fba66"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5d84dd7" class="outline-3">
|
||||
<h3 id="org5d84dd7"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org6f6d9d2" class="outline-3">
|
||||
<h3 id="org6f6d9d2"><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-org8ba7c6f" class="outline-3">
|
||||
<h3 id="org8ba7c6f"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org9872789" class="outline-3">
|
||||
<h3 id="org9872789"><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-orgf65902b" class="outline-3">
|
||||
<h3 id="orgf65902b"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org6394fa0" class="outline-3">
|
||||
<h3 id="org6394fa0"><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-org6465af0" class="outline-3">
|
||||
<h3 id="org6465af0"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgc0b7be2" class="outline-3">
|
||||
<h3 id="orgc0b7be2"><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-org811aa06" class="outline-4">
|
||||
<h4 id="org811aa06"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org10aef51" class="outline-4">
|
||||
<h4 id="org10aef51"><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-org72520cc" class="outline-4">
|
||||
<h4 id="org72520cc"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org169b7e5" class="outline-4">
|
||||
<h4 id="org169b7e5"><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-org1470a23" class="outline-4">
|
||||
<h4 id="org1470a23"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb1119f8" class="outline-4">
|
||||
<h4 id="orgb1119f8"><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-org40743d0" class="outline-4">
|
||||
<h4 id="org40743d0"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org7dd2326" class="outline-4">
|
||||
<h4 id="org7dd2326"><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-org16f1572" class="outline-4">
|
||||
<h4 id="org16f1572"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orge9c5204" class="outline-4">
|
||||
<h4 id="orge9c5204"><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-org8f00847" class="outline-4">
|
||||
<h4 id="org8f00847"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org7f3d756" class="outline-4">
|
||||
<h4 id="org7f3d756"><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-org6415c72" class="outline-3">
|
||||
<h3 id="org6415c72"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org1776d0d" class="outline-3">
|
||||
<h3 id="org1776d0d"><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-org49a2720" class="outline-3">
|
||||
<h3 id="org49a2720"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org43a4bde" class="outline-3">
|
||||
<h3 id="org43a4bde"><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-orgd3c1464" class="outline-4">
|
||||
<h4 id="orgd3c1464"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgdbe3ed4" class="outline-4">
|
||||
<h4 id="orgdbe3ed4"><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-org21f44ff" class="outline-4">
|
||||
<h4 id="org21f44ff"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgd35daf7" class="outline-4">
|
||||
<h4 id="orgd35daf7"><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-org17bd082" class="outline-4">
|
||||
<h4 id="org17bd082"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org07a7759" class="outline-4">
|
||||
<h4 id="org07a7759"><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-orgea5a48b" class="outline-3">
|
||||
<h3 id="orgea5a48b"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org7e94cfc" class="outline-3">
|
||||
<h3 id="org7e94cfc"><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-org42d1924" class="outline-3">
|
||||
<h3 id="org42d1924"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org9aa62c7" class="outline-3">
|
||||
<h3 id="org9aa62c7"><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-orgc82d3e7" class="outline-2">
|
||||
<h2 id="orgc82d3e7"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd34a08d" class="outline-2">
|
||||
<h2 id="orgd34a08d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb9578df" class="outline-3">
|
||||
<h3 id="orgb9578df"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org9ea4c2e" class="outline-3">
|
||||
<h3 id="org9ea4c2e"><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="org60a10e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74f2c23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fb7420" class="outline-3">
|
||||
<h3 id="org0fb7420"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org598c5b3" class="outline-3">
|
||||
<h3 id="org598c5b3"><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="org8c6e533" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org996a1b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6849fe0" class="outline-3">
|
||||
<h3 id="org6849fe0"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgf1b0c0c" class="outline-3">
|
||||
<h3 id="orgf1b0c0c"><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="org2f260d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4db300" 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-org1d441d7" class="outline-3">
|
||||
<h3 id="org1d441d7"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org526d8b1" class="outline-3">
|
||||
<h3 id="org526d8b1"><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="org580dab6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19a28f8" 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-org59c392b" class="outline-3">
|
||||
<h3 id="org59c392b"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org57c3b53" class="outline-3">
|
||||
<h3 id="org57c3b53"><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="orgf8365e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9c25f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c17113" class="outline-4">
|
||||
<h4 id="org0c17113"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org6a5ecfb" class="outline-4">
|
||||
<h4 id="org6a5ecfb"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e1f6d3" class="outline-3">
|
||||
<h3 id="org2e1f6d3"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org949e76f" class="outline-3">
|
||||
<h3 id="org949e76f"><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-org1703e69" class="outline-2">
|
||||
<h2 id="org1703e69"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orga07a6eb" class="outline-2">
|
||||
<h2 id="orga07a6eb"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgd55a5a5">1. Context handling</a>
|
||||
<li><a href="#org4f80a0a">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgd763d0d">1.1. Data structure</a></li>
|
||||
<li><a href="#org57f2d2a">1.2. Creation</a></li>
|
||||
<li><a href="#orgfab9bab">1.3. Locking</a></li>
|
||||
<li><a href="#orgfd790fc">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgfdb99a0">1.5. Destroy</a></li>
|
||||
<li><a href="#org2e91cf2">1.1. Data structure</a></li>
|
||||
<li><a href="#org5987057">1.2. Creation</a></li>
|
||||
<li><a href="#org61b750c">1.3. Locking</a></li>
|
||||
<li><a href="#org69c0e8a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9b5633b">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd55a5a5" class="outline-2">
|
||||
<h2 id="orgd55a5a5"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org4f80a0a" class="outline-2">
|
||||
<h2 id="org4f80a0a"><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="org9845773"><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="orgde1e80e"><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-orgd763d0d" class="outline-3">
|
||||
<h3 id="orgd763d0d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2e91cf2" class="outline-3">
|
||||
<h3 id="org2e91cf2"><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="#org57f2d2a"><code>qmckl_context_create</code></a> <a href="#orgfdb99a0"><code>qmckl_context_destroy</code></a> and <a href="#orgfd790fc"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org5987057"><code>qmckl_context_create</code></a> <a href="#org9b5633b"><code>qmckl_context_destroy</code></a> and <a href="#org69c0e8a"><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-org57f2d2a" class="outline-3">
|
||||
<h3 id="org57f2d2a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org5987057" class="outline-3">
|
||||
<h3 id="org5987057"><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-orgfab9bab" class="outline-3">
|
||||
<h3 id="orgfab9bab"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org61b750c" class="outline-3">
|
||||
<h3 id="org61b750c"><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-orgfd790fc" class="outline-3">
|
||||
<h3 id="orgfd790fc"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org69c0e8a" class="outline-3">
|
||||
<h3 id="org69c0e8a"><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-orgfdb99a0" class="outline-3">
|
||||
<h3 id="orgfdb99a0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org9b5633b" class="outline-3">
|
||||
<h3 id="org9b5633b"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgabba3e9">1. Context</a>
|
||||
<li><a href="#org45e29ec">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org850c5ae">1.1. Data structure</a></li>
|
||||
<li><a href="#orge3ae8d0">1.2. Access functions</a></li>
|
||||
<li><a href="#org12d36a1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7a198e7">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2ec548c">1.5. Test</a></li>
|
||||
<li><a href="#org6e708ee">1.1. Data structure</a></li>
|
||||
<li><a href="#org8f98e4e">1.2. Access functions</a></li>
|
||||
<li><a href="#org803df36">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org899fb14">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd00df4e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b71edc">2. Computation</a>
|
||||
<li><a href="#org55c1b83">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org65646e9">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgc38f25b">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org88cfb34">2.1.1. Get</a></li>
|
||||
<li><a href="#org95bdefd">2.1.2. Provide</a></li>
|
||||
<li><a href="#org567a91c">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9338f83">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd592521">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd1300b3">2.1.1. Get</a></li>
|
||||
<li><a href="#org91ae8f9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org23a98a5">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgebcdab5">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org106e2e1">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org359a51e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org22fae64">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org25f8867">2.2.1. Get</a></li>
|
||||
<li><a href="#orgacc6061">2.2.2. Provide</a></li>
|
||||
<li><a href="#org01f0489">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdfcc48a">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org74b382d">2.2.1. Get</a></li>
|
||||
<li><a href="#org4aa4608">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5bb2308">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6973349">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-orgabba3e9" class="outline-2">
|
||||
<h2 id="orgabba3e9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org45e29ec" class="outline-2">
|
||||
<h2 id="org45e29ec"><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-org850c5ae" class="outline-3">
|
||||
<h3 id="org850c5ae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6e708ee" class="outline-3">
|
||||
<h3 id="org6e708ee"><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-orge3ae8d0" class="outline-3">
|
||||
<h3 id="orge3ae8d0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8f98e4e" class="outline-3">
|
||||
<h3 id="org8f98e4e"><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-org12d36a1" class="outline-3">
|
||||
<h3 id="org12d36a1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org803df36" class="outline-3">
|
||||
<h3 id="org803df36"><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-org7a198e7" class="outline-3">
|
||||
<h3 id="org7a198e7"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org899fb14" class="outline-3">
|
||||
<h3 id="org899fb14"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2ec548c" class="outline-3">
|
||||
<h3 id="org2ec548c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd00df4e" class="outline-3">
|
||||
<h3 id="orgd00df4e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0b71edc" class="outline-2">
|
||||
<h2 id="org0b71edc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org55c1b83" class="outline-2">
|
||||
<h2 id="org55c1b83"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org65646e9" class="outline-3">
|
||||
<h3 id="org65646e9"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgc38f25b" class="outline-3">
|
||||
<h3 id="orgc38f25b"><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-org88cfb34" class="outline-4">
|
||||
<h4 id="org88cfb34"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd1300b3" class="outline-4">
|
||||
<h4 id="orgd1300b3"><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-org95bdefd" class="outline-4">
|
||||
<h4 id="org95bdefd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org91ae8f9" class="outline-4">
|
||||
<h4 id="org91ae8f9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org567a91c" class="outline-4">
|
||||
<h4 id="org567a91c"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org23a98a5" class="outline-4">
|
||||
<h4 id="org23a98a5"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org148a3e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9073982" 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-org9338f83" class="outline-4">
|
||||
<h4 id="org9338f83"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgebcdab5" class="outline-4">
|
||||
<h4 id="orgebcdab5"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org31caa6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org492c89b" 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-orgd592521" class="outline-4">
|
||||
<h4 id="orgd592521"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org106e2e1" class="outline-4">
|
||||
<h4 id="org106e2e1"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org359a51e" class="outline-3">
|
||||
<h3 id="org359a51e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org22fae64" class="outline-3">
|
||||
<h3 id="org22fae64"><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-org25f8867" class="outline-4">
|
||||
<h4 id="org25f8867"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org74b382d" class="outline-4">
|
||||
<h4 id="org74b382d"><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-orgacc6061" class="outline-4">
|
||||
<h4 id="orgacc6061"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org4aa4608" class="outline-4">
|
||||
<h4 id="org4aa4608"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01f0489" class="outline-4">
|
||||
<h4 id="org01f0489"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5bb2308" class="outline-4">
|
||||
<h4 id="org5bb2308"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org905f28c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd936805" 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-orgdfcc48a" class="outline-4">
|
||||
<h4 id="orgdfcc48a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org6973349" class="outline-4">
|
||||
<h4 id="org6973349"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org2c27795" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf9e48a" 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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgdc26cc0">1. Squared distance</a>
|
||||
<li><a href="#org4f3d04d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4114ec3">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org770ed3c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2e69c7c">1.1.1. Performance</a></li>
|
||||
<li><a href="#org93b89c3">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4261dc9">2. Distance</a>
|
||||
<li><a href="#org300ff44">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9a46909">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org8c5c073">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org51f332e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8eabc1d">2.1.2. C header</a></li>
|
||||
<li><a href="#org36e1511">2.1.3. Source</a></li>
|
||||
<li><a href="#orgbda1457">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc9a8345">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3e97d69">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcaeeaf9">2.1.3. Source</a></li>
|
||||
<li><a href="#org4112eb2">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5dfb8d">3. Rescaled Distance</a>
|
||||
<li><a href="#org2898f76">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd369dc7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgad6e58a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge4344a1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org20a817e">3.1.2. C header</a></li>
|
||||
<li><a href="#org1e4469f">3.1.3. Source</a></li>
|
||||
<li><a href="#org3bd8923">3.1.4. Performance</a></li>
|
||||
<li><a href="#org9520ebe">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org542a7c8">3.1.2. C header</a></li>
|
||||
<li><a href="#org1932343">3.1.3. Source</a></li>
|
||||
<li><a href="#org6a82b9a">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda21963">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org2f2f4ec">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf051f59">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org2b1d012">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc26cc0" class="outline-2">
|
||||
<h2 id="orgdc26cc0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org4f3d04d" class="outline-2">
|
||||
<h2 id="org4f3d04d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4114ec3" class="outline-3">
|
||||
<h3 id="org4114ec3"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org770ed3c" class="outline-3">
|
||||
<h3 id="org770ed3c"><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="org4b96515" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5cfe114" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e69c7c" class="outline-4">
|
||||
<h4 id="org2e69c7c"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org93b89c3" class="outline-4">
|
||||
<h4 id="org93b89c3"><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-org4261dc9" class="outline-2">
|
||||
<h2 id="org4261dc9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org300ff44" class="outline-2">
|
||||
<h2 id="org300ff44"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9a46909" class="outline-3">
|
||||
<h3 id="org9a46909"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org8c5c073" class="outline-3">
|
||||
<h3 id="org8c5c073"><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="orge95e2cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga91e861" 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-org51f332e" class="outline-4">
|
||||
<h4 id="org51f332e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc9a8345" class="outline-4">
|
||||
<h4 id="orgc9a8345"><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-org8eabc1d" class="outline-4">
|
||||
<h4 id="org8eabc1d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3e97d69" class="outline-4">
|
||||
<h4 id="org3e97d69"><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-org36e1511" class="outline-4">
|
||||
<h4 id="org36e1511"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcaeeaf9" class="outline-4">
|
||||
<h4 id="orgcaeeaf9"><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-orgbda1457" class="outline-4">
|
||||
<h4 id="orgbda1457"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4112eb2" class="outline-4">
|
||||
<h4 id="org4112eb2"><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-orge5dfb8d" class="outline-2">
|
||||
<h2 id="orge5dfb8d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2898f76" class="outline-2">
|
||||
<h2 id="org2898f76"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd369dc7" class="outline-3">
|
||||
<h3 id="orgd369dc7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgad6e58a" class="outline-3">
|
||||
<h3 id="orgad6e58a"><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="org5f5d98f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org942cac3" 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-orge4344a1" class="outline-4">
|
||||
<h4 id="orge4344a1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9520ebe" class="outline-4">
|
||||
<h4 id="org9520ebe"><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-org20a817e" class="outline-4">
|
||||
<h4 id="org20a817e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org542a7c8" class="outline-4">
|
||||
<h4 id="org542a7c8"><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-org1e4469f" class="outline-4">
|
||||
<h4 id="org1e4469f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org1932343" class="outline-4">
|
||||
<h4 id="org1932343"><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-org3bd8923" class="outline-4">
|
||||
<h4 id="org3bd8923"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6a82b9a" class="outline-4">
|
||||
<h4 id="org6a82b9a"><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-orgda21963" class="outline-2">
|
||||
<h2 id="orgda21963"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org2f2f4ec" class="outline-2">
|
||||
<h2 id="org2f2f4ec"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf051f59" class="outline-3">
|
||||
<h3 id="orgf051f59"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org2b1d012" class="outline-3">
|
||||
<h3 id="org2b1d012"><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="org9fc5432" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4da25ee" 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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orge84bf89">1. Context</a>
|
||||
<li><a href="#org62e8bc2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgad7425c">1.1. Data structure</a></li>
|
||||
<li><a href="#org7084e15">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org3e3e051">1.3. Access functions</a>
|
||||
<li><a href="#orgaf6ecbc">1.1. Data structure</a></li>
|
||||
<li><a href="#org3dc819a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge84397b">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0877b8c">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org41779f3">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgdc7e1c8">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org16f5886">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org77211a0">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd81162c">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org330f2dd">1.4. Test</a></li>
|
||||
<li><a href="#org42a1e4d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc30154f">2. Computation</a>
|
||||
<li><a href="#orgb836a0b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7d0b164">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org51c331c">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2176b9e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgecc4119">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9c59136">2.1.3. Test</a></li>
|
||||
<li><a href="#org4fbffa4">2.1.1. Get</a></li>
|
||||
<li><a href="#org0c3b091">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgedba7ae">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d1b91d">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org8d1f688">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org68169f2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf2bc2a8">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6da1f5b">2.2.3. Test</a></li>
|
||||
<li><a href="#org418b42d">2.2.1. Get</a></li>
|
||||
<li><a href="#org7ee61e2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb963823">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd847755">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org32b84e8">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc09a517">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbf6b55d">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3e1241e">2.3.3. Test</a></li>
|
||||
<li><a href="#org0fa5687">2.3.1. Get</a></li>
|
||||
<li><a href="#orgede8dd5">2.3.2. Compute</a></li>
|
||||
<li><a href="#org200fada">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org715e0f7">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org948cddd">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org81fcbfb">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd5c9c76">2.4.2. Compute</a></li>
|
||||
<li><a href="#org742f5c6">2.4.3. Test</a></li>
|
||||
<li><a href="#orga44bdf9">2.4.1. Get</a></li>
|
||||
<li><a href="#org3cd97b2">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc712585">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63af710">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org1a9ba71">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge84bf89" class="outline-2">
|
||||
<h2 id="orge84bf89"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org62e8bc2" class="outline-2">
|
||||
<h2 id="org62e8bc2"><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-orgad7425c" class="outline-3">
|
||||
<h3 id="orgad7425c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaf6ecbc" class="outline-3">
|
||||
<h3 id="orgaf6ecbc"><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-org7084e15" class="outline-3">
|
||||
<h3 id="org7084e15"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3dc819a" class="outline-3">
|
||||
<h3 id="org3dc819a"><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-org3e3e051" class="outline-3">
|
||||
<h3 id="org3e3e051"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orge84397b" class="outline-3">
|
||||
<h3 id="orge84397b"><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-org0877b8c" class="outline-4">
|
||||
<h4 id="org0877b8c"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org16f5886" class="outline-4">
|
||||
<h4 id="org16f5886"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41779f3" class="outline-4">
|
||||
<h4 id="org41779f3"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org77211a0" class="outline-4">
|
||||
<h4 id="org77211a0"><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-orgdc7e1c8" class="outline-4">
|
||||
<h4 id="orgdc7e1c8"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgd81162c" class="outline-4">
|
||||
<h4 id="orgd81162c"><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-org330f2dd" class="outline-3">
|
||||
<h3 id="org330f2dd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org42a1e4d" class="outline-3">
|
||||
<h3 id="org42a1e4d"><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-orgc30154f" class="outline-2">
|
||||
<h2 id="orgc30154f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb836a0b" class="outline-2">
|
||||
<h2 id="orgb836a0b"><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-org7d0b164" class="outline-3">
|
||||
<h3 id="org7d0b164"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org51c331c" class="outline-3">
|
||||
<h3 id="org51c331c"><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-org2176b9e" class="outline-4">
|
||||
<h4 id="org2176b9e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4fbffa4" class="outline-4">
|
||||
<h4 id="org4fbffa4"><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-orgecc4119" class="outline-4">
|
||||
<h4 id="orgecc4119"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0c3b091" class="outline-4">
|
||||
<h4 id="org0c3b091"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1c6c801" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0ef00b" 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-org9c59136" class="outline-4">
|
||||
<h4 id="org9c59136"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgedba7ae" class="outline-4">
|
||||
<h4 id="orgedba7ae"><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-org5d1b91d" class="outline-3">
|
||||
<h3 id="org5d1b91d"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org8d1f688" class="outline-3">
|
||||
<h3 id="org8d1f688"><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-org68169f2" class="outline-4">
|
||||
<h4 id="org68169f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org418b42d" class="outline-4">
|
||||
<h4 id="org418b42d"><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-orgf2bc2a8" class="outline-4">
|
||||
<h4 id="orgf2bc2a8"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7ee61e2" class="outline-4">
|
||||
<h4 id="org7ee61e2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6f0f438" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff5637b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6da1f5b" class="outline-4">
|
||||
<h4 id="org6da1f5b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb963823" class="outline-4">
|
||||
<h4 id="orgb963823"><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-orgd847755" class="outline-3">
|
||||
<h3 id="orgd847755"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org32b84e8" class="outline-3">
|
||||
<h3 id="org32b84e8"><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-orgc09a517" class="outline-4">
|
||||
<h4 id="orgc09a517"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0fa5687" class="outline-4">
|
||||
<h4 id="org0fa5687"><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-orgbf6b55d" class="outline-4">
|
||||
<h4 id="orgbf6b55d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgede8dd5" class="outline-4">
|
||||
<h4 id="orgede8dd5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org2b5cf8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1afe162" 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-org3e1241e" class="outline-4">
|
||||
<h4 id="org3e1241e"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org200fada" class="outline-4">
|
||||
<h4 id="org200fada"><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-org715e0f7" class="outline-3">
|
||||
<h3 id="org715e0f7"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org948cddd" class="outline-3">
|
||||
<h3 id="org948cddd"><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-org81fcbfb" class="outline-4">
|
||||
<h4 id="org81fcbfb"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga44bdf9" class="outline-4">
|
||||
<h4 id="orga44bdf9"><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-orgd5c9c76" class="outline-4">
|
||||
<h4 id="orgd5c9c76"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org3cd97b2" class="outline-4">
|
||||
<h4 id="org3cd97b2"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org0f05491" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org431d991" 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-org742f5c6" class="outline-4">
|
||||
<h4 id="org742f5c6"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgc712585" class="outline-4">
|
||||
<h4 id="orgc712585"><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-org63af710" class="outline-3">
|
||||
<h3 id="org63af710"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org1a9ba71" class="outline-3">
|
||||
<h3 id="org1a9ba71"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org4a2c315">-</a></li>
|
||||
<li><a href="#orgeb918b1">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd3d6ac2">2. Data structure in context</a></li>
|
||||
<li><a href="#org76939a9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6c06792">4. Get the error</a></li>
|
||||
<li><a href="#org3fc5b7a">5. Failing</a></li>
|
||||
<li><a href="#org2394071">6. Last error</a>
|
||||
<li><a href="#org084ca7c">-</a></li>
|
||||
<li><a href="#org2d1facb">1. Decoding errors</a></li>
|
||||
<li><a href="#orge7e1698">2. Data structure in context</a></li>
|
||||
<li><a href="#orgbd911d9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org4b68b6c">4. Get the error</a></li>
|
||||
<li><a href="#org76a4af2">5. Failing</a></li>
|
||||
<li><a href="#orga281af9">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgff220f0">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org73e8383">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8edd188">7. Helper functions for debugging</a>
|
||||
<li><a href="#org5e3ff20">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org2bea029">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org80386bc">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a2c315" class="outline-2">
|
||||
<h2 id="org4a2c315">-</h2>
|
||||
<div class="outline-text-2" id="text-org4a2c315">
|
||||
<div id="outline-container-org084ca7c" class="outline-2">
|
||||
<h2 id="org084ca7c">-</h2>
|
||||
<div class="outline-text-2" id="text-org084ca7c">
|
||||
<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="org8a83984"><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="orga01a6f8"><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="org64c8f4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7fcaf2e" 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-orgeb918b1" class="outline-2">
|
||||
<h2 id="orgeb918b1"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2d1facb" class="outline-2">
|
||||
<h2 id="org2d1facb"><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-orgd3d6ac2" class="outline-2">
|
||||
<h2 id="orgd3d6ac2"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge7e1698" class="outline-2">
|
||||
<h2 id="orge7e1698"><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-org76939a9" class="outline-2">
|
||||
<h2 id="org76939a9"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgbd911d9" class="outline-2">
|
||||
<h2 id="orgbd911d9"><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-org6c06792" class="outline-2">
|
||||
<h2 id="org6c06792"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org4b68b6c" class="outline-2">
|
||||
<h2 id="org4b68b6c"><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-org3fc5b7a" class="outline-2">
|
||||
<h2 id="org3fc5b7a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org76a4af2" class="outline-2">
|
||||
<h2 id="org76a4af2"><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-org2394071" class="outline-2">
|
||||
<h2 id="org2394071"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orga281af9" class="outline-2">
|
||||
<h2 id="orga281af9"><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-orgff220f0" class="outline-3">
|
||||
<h3 id="orgff220f0"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org73e8383" class="outline-3">
|
||||
<h3 id="org73e8383"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8edd188" class="outline-2">
|
||||
<h2 id="org8edd188"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org5e3ff20" class="outline-2">
|
||||
<h2 id="org5e3ff20"><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-org2bea029" class="outline-3">
|
||||
<h3 id="org2bea029"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org80386bc" class="outline-3">
|
||||
<h3 id="org80386bc"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org94fed21">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org3784c7e">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org5420887">1.1. Python</a></li>
|
||||
<li><a href="#org4f75a63">1.2. C</a></li>
|
||||
<li><a href="#org12e03f9">1.3. Fortran</a></li>
|
||||
<li><a href="#org938a10e">1.1. Python</a></li>
|
||||
<li><a href="#orgc6b5a99">1.2. C</a></li>
|
||||
<li><a href="#org64a3f53">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10bd3d8">2. Fortran</a>
|
||||
<li><a href="#org2617719">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4ee6d5">2.1. Checking errors</a></li>
|
||||
<li><a href="#org15208b7">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org0564d52">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgca25256">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94fed21" class="outline-2">
|
||||
<h2 id="org94fed21"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org3784c7e" class="outline-2">
|
||||
<h2 id="org3784c7e"><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-org5420887" class="outline-3">
|
||||
<h3 id="org5420887"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org938a10e" class="outline-3">
|
||||
<h3 id="org938a10e"><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-org4f75a63" class="outline-3">
|
||||
<h3 id="org4f75a63"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgc6b5a99" class="outline-3">
|
||||
<h3 id="orgc6b5a99"><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-org12e03f9" class="outline-3">
|
||||
<h3 id="org12e03f9"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org64a3f53" class="outline-3">
|
||||
<h3 id="org64a3f53"><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-org10bd3d8" class="outline-2">
|
||||
<h2 id="org10bd3d8"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org2617719" class="outline-2">
|
||||
<h2 id="org2617719"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd4ee6d5" class="outline-3">
|
||||
<h3 id="orgd4ee6d5"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org0564d52" class="outline-3">
|
||||
<h3 id="org0564d52"><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="orgcdec6f1"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org58a8db3"><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-org15208b7" class="outline-3">
|
||||
<h3 id="org15208b7"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgca25256" class="outline-3">
|
||||
<h3 id="orgca25256"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org67190df">1. Context</a>
|
||||
<li><a href="#org5c67a31">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf785e2a">1.1. Data structure</a></li>
|
||||
<li><a href="#org3736e3c">1.2. Access functions</a></li>
|
||||
<li><a href="#org1fbc091">1.1. Data structure</a></li>
|
||||
<li><a href="#org839a4e8">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e42624">2. Computation</a>
|
||||
<li><a href="#org374c6a9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgad60783">2.1. Kinetic energy</a>
|
||||
<li><a href="#org7c7243f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6025807">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdb570a9">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf40a522">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7a6764a">2.1.4. Test</a></li>
|
||||
<li><a href="#orga5caeb4">2.1.1. Get</a></li>
|
||||
<li><a href="#org82443e3">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga2f60a2">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org09ba195">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7785f5">2.2. Potential energy</a>
|
||||
<li><a href="#org90e5e49">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5621cd8">2.2.1. Get</a></li>
|
||||
<li><a href="#org4bac95b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org539913a">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgeefcbaf">2.2.4. Test</a></li>
|
||||
<li><a href="#orgb37c9d8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb623c3e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8cffc84">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org27d9bf5">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e2abff">2.3. Local energy</a>
|
||||
<li><a href="#org57337ea">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1c9c646">2.3.1. Get</a></li>
|
||||
<li><a href="#org882caa6">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf320b67">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org27b52f7">2.3.4. Test</a></li>
|
||||
<li><a href="#org8fa6535">2.3.1. Get</a></li>
|
||||
<li><a href="#orgafe4c90">2.3.2. Provide</a></li>
|
||||
<li><a href="#org56ccf0c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0c4e299">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a9a3ef">2.4. Drift vector</a>
|
||||
<li><a href="#orgca1d60f">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org27f30eb">2.4.1. Get</a></li>
|
||||
<li><a href="#orgceabf95">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5ed8d71">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgfe1a2ea">2.4.4. Test</a></li>
|
||||
<li><a href="#orgef4d401">2.4.1. Get</a></li>
|
||||
<li><a href="#org09fda0c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgce1eba7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org4929315">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-org67190df" class="outline-2">
|
||||
<h2 id="org67190df"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5c67a31" class="outline-2">
|
||||
<h2 id="org5c67a31"><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-orgf785e2a" class="outline-3">
|
||||
<h3 id="orgf785e2a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1fbc091" class="outline-3">
|
||||
<h3 id="org1fbc091"><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-org3736e3c" class="outline-3">
|
||||
<h3 id="org3736e3c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org839a4e8" class="outline-3">
|
||||
<h3 id="org839a4e8"><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-org0e42624" class="outline-2">
|
||||
<h2 id="org0e42624"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org374c6a9" class="outline-2">
|
||||
<h2 id="org374c6a9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgad60783" class="outline-3">
|
||||
<h3 id="orgad60783"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org7c7243f" class="outline-3">
|
||||
<h3 id="org7c7243f"><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-org6025807" class="outline-4">
|
||||
<h4 id="org6025807"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga5caeb4" class="outline-4">
|
||||
<h4 id="orga5caeb4"><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-orgdb570a9" class="outline-4">
|
||||
<h4 id="orgdb570a9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org82443e3" class="outline-4">
|
||||
<h4 id="org82443e3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf40a522" class="outline-4">
|
||||
<h4 id="orgf40a522"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga2f60a2" class="outline-4">
|
||||
<h4 id="orga2f60a2"><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="org430e996" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ba56a1" 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-org7a6764a" class="outline-4">
|
||||
<h4 id="org7a6764a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org09ba195" class="outline-4">
|
||||
<h4 id="org09ba195"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge7785f5" class="outline-3">
|
||||
<h3 id="orge7785f5"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org90e5e49" class="outline-3">
|
||||
<h3 id="org90e5e49"><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-org5621cd8" class="outline-4">
|
||||
<h4 id="org5621cd8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb37c9d8" class="outline-4">
|
||||
<h4 id="orgb37c9d8"><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-org4bac95b" class="outline-4">
|
||||
<h4 id="org4bac95b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb623c3e" class="outline-4">
|
||||
<h4 id="orgb623c3e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org539913a" class="outline-4">
|
||||
<h4 id="org539913a"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org8cffc84" class="outline-4">
|
||||
<h4 id="org8cffc84"><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="orgdc06e7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org69c2da0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeefcbaf" class="outline-4">
|
||||
<h4 id="orgeefcbaf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org27d9bf5" class="outline-4">
|
||||
<h4 id="org27d9bf5"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3e2abff" class="outline-3">
|
||||
<h3 id="org3e2abff"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org57337ea" class="outline-3">
|
||||
<h3 id="org57337ea"><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-org1c9c646" class="outline-4">
|
||||
<h4 id="org1c9c646"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8fa6535" class="outline-4">
|
||||
<h4 id="org8fa6535"><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-org882caa6" class="outline-4">
|
||||
<h4 id="org882caa6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgafe4c90" class="outline-4">
|
||||
<h4 id="orgafe4c90"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf320b67" class="outline-4">
|
||||
<h4 id="orgf320b67"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org56ccf0c" class="outline-4">
|
||||
<h4 id="org56ccf0c"><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="org1dea4cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecc3790" 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-org27b52f7" class="outline-4">
|
||||
<h4 id="org27b52f7"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org0c4e299" class="outline-4">
|
||||
<h4 id="org0c4e299"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0a9a3ef" class="outline-3">
|
||||
<h3 id="org0a9a3ef"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgca1d60f" class="outline-3">
|
||||
<h3 id="orgca1d60f"><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-org27f30eb" class="outline-4">
|
||||
<h4 id="org27f30eb"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgef4d401" class="outline-4">
|
||||
<h4 id="orgef4d401"><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-orgceabf95" class="outline-4">
|
||||
<h4 id="orgceabf95"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org09fda0c" class="outline-4">
|
||||
<h4 id="org09fda0c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ed8d71" class="outline-4">
|
||||
<h4 id="org5ed8d71"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgce1eba7" class="outline-4">
|
||||
<h4 id="orgce1eba7"><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="org775c5c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92f8d53" 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-orgfe1a2ea" class="outline-4">
|
||||
<h4 id="orgfe1a2ea"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org4929315" class="outline-4">
|
||||
<h4 id="org4929315"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org5e94a07">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org0c7705f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgb2b91da">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org8bbf4f6">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org3926c5e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6bfb184">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org70217ff">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orga55935c">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e94a07" class="outline-2">
|
||||
<h2 id="org5e94a07"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org3926c5e" class="outline-2">
|
||||
<h2 id="org3926c5e"><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-org0c7705f" class="outline-2">
|
||||
<h2 id="org0c7705f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6bfb184" class="outline-2">
|
||||
<h2 id="org6bfb184"><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-orgb2b91da" class="outline-2">
|
||||
<h2 id="orgb2b91da"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org70217ff" class="outline-2">
|
||||
<h2 id="org70217ff"><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-org8bbf4f6" class="outline-2">
|
||||
<h2 id="org8bbf4f6"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orga55935c" class="outline-2">
|
||||
<h2 id="orga55935c"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orga7d8417">1. Context</a>
|
||||
<li><a href="#orgbbdf346">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd07c61c">1.1. Data structure</a></li>
|
||||
<li><a href="#org5309bcd">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd2e6495">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org1492c25">1.4. Access functions</a>
|
||||
<li><a href="#org1a623a1">1.1. Data structure</a></li>
|
||||
<li><a href="#org25b96fc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5b79ea8">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org4836735">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge6fae27">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgedc8a6b">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6dbde8f">1.5. Update</a>
|
||||
<li><a href="#org5f490f8">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org19815a2">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc0a4271">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d50adc">2. Computation</a>
|
||||
<li><a href="#orgd03abdc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd81e2c">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orged8643e">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org65ec468">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org7efc416">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2d01f7">2.2.1. Get</a></li>
|
||||
<li><a href="#org60e1ca3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgefd6b28">2.2.3. Compute</a></li>
|
||||
<li><a href="#org1414835">2.2.4. HPC version</a>
|
||||
<li><a href="#orgcbcd53f">2.2.1. Get</a></li>
|
||||
<li><a href="#org3f20f4e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7fe3998">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd6463cc">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org0d565e1">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgf55b31e">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org74e61cc">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org0c3e6a8">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9fa5c00">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org0c05073">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org5781c4a">2.3.1. Get</a></li>
|
||||
<li><a href="#org419cf02">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8edf915">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgb9762dc">2.3.1. Get</a></li>
|
||||
<li><a href="#org41e4f46">2.3.2. Provide</a></li>
|
||||
<li><a href="#org23ea83e">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc967f33">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org3d36eee">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe912aa">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgc132def">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org4f6f916">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgd12bf8e">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf560791">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgd9fc72c">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org341be22">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgddc6bd9">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org2ecb444">2.5.1. Compute</a></li>
|
||||
<li><a href="#org7a6872a">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org266fd73">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org3c77a6c">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgb27a503">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org76b9058">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6651e86">2.7. Test</a></li>
|
||||
<li><a href="#orgfafb730">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7d8417" class="outline-2">
|
||||
<h2 id="orga7d8417"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbbdf346" class="outline-2">
|
||||
<h2 id="orgbbdf346"><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-orgd07c61c" class="outline-3">
|
||||
<h3 id="orgd07c61c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1a623a1" class="outline-3">
|
||||
<h3 id="org1a623a1"><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-org5309bcd" class="outline-3">
|
||||
<h3 id="org5309bcd"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org25b96fc" class="outline-3">
|
||||
<h3 id="org25b96fc"><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-orgd2e6495" class="outline-3">
|
||||
<h3 id="orgd2e6495"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org5b79ea8" class="outline-3">
|
||||
<h3 id="org5b79ea8"><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-org1492c25" class="outline-3">
|
||||
<h3 id="org1492c25"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org4836735" class="outline-3">
|
||||
<h3 id="org4836735"><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-orge6fae27" class="outline-4">
|
||||
<h4 id="orge6fae27"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgedc8a6b" class="outline-4">
|
||||
<h4 id="orgedc8a6b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dbde8f" class="outline-3">
|
||||
<h3 id="org6dbde8f"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org5f490f8" class="outline-3">
|
||||
<h3 id="org5f490f8"><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-org19815a2" class="outline-4">
|
||||
<h4 id="org19815a2"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc0a4271" class="outline-4">
|
||||
<h4 id="orgc0a4271"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d50adc" class="outline-2">
|
||||
<h2 id="org7d50adc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd03abdc" class="outline-2">
|
||||
<h2 id="orgd03abdc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbd81e2c" class="outline-3">
|
||||
<h3 id="orgbd81e2c"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org65ec468" class="outline-3">
|
||||
<h3 id="org65ec468"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orged8643e" class="outline-3">
|
||||
<h3 id="orged8643e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org7efc416" class="outline-3">
|
||||
<h3 id="org7efc416"><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-orgc2d01f7" class="outline-4">
|
||||
<h4 id="orgc2d01f7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcbcd53f" class="outline-4">
|
||||
<h4 id="orgcbcd53f"><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-org60e1ca3" class="outline-4">
|
||||
<h4 id="org60e1ca3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3f20f4e" class="outline-4">
|
||||
<h4 id="org3f20f4e"><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-orgefd6b28" class="outline-4">
|
||||
<h4 id="orgefd6b28"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org7fe3998" class="outline-4">
|
||||
<h4 id="org7fe3998"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4b76da3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7499330" 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-org1414835" class="outline-4">
|
||||
<h4 id="org1414835"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd6463cc" class="outline-4">
|
||||
<h4 id="orgd6463cc"><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-org0d565e1" class="outline-5">
|
||||
<h5 id="org0d565e1"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org74e61cc" class="outline-5">
|
||||
<h5 id="org74e61cc"><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-orgf55b31e" class="outline-5">
|
||||
<h5 id="orgf55b31e"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org0c3e6a8" class="outline-5">
|
||||
<h5 id="org0c3e6a8"><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-org9fa5c00" class="outline-3">
|
||||
<h3 id="org9fa5c00"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org0c05073" class="outline-3">
|
||||
<h3 id="org0c05073"><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-org5781c4a" class="outline-4">
|
||||
<h4 id="org5781c4a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb9762dc" class="outline-4">
|
||||
<h4 id="orgb9762dc"><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-org419cf02" class="outline-4">
|
||||
<h4 id="org419cf02"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org41e4f46" class="outline-4">
|
||||
<h4 id="org41e4f46"><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-org8edf915" class="outline-4">
|
||||
<h4 id="org8edf915"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org23ea83e" class="outline-4">
|
||||
<h4 id="org23ea83e"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org656cc47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf529c5" 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-orgc967f33" class="outline-3">
|
||||
<h3 id="orgc967f33"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org3d36eee" class="outline-3">
|
||||
<h3 id="org3d36eee"><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-orgbe912aa" class="outline-4">
|
||||
<h4 id="orgbe912aa"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org4f6f916" class="outline-4">
|
||||
<h4 id="org4f6f916"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org14920ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87b7b0b" 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-orgc132def" class="outline-4">
|
||||
<h4 id="orgc132def"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd12bf8e" class="outline-4">
|
||||
<h4 id="orgd12bf8e"><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-orgf560791" class="outline-3">
|
||||
<h3 id="orgf560791"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgd9fc72c" class="outline-3">
|
||||
<h3 id="orgd9fc72c"><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-org341be22" class="outline-4">
|
||||
<h4 id="org341be22"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org2ecb444" class="outline-4">
|
||||
<h4 id="org2ecb444"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org13ba57d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48e209f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddc6bd9" class="outline-4">
|
||||
<h4 id="orgddc6bd9"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7a6872a" class="outline-4">
|
||||
<h4 id="org7a6872a"><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-org266fd73" class="outline-3">
|
||||
<h3 id="org266fd73"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org3c77a6c" class="outline-3">
|
||||
<h3 id="org3c77a6c"><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-orgb27a503" class="outline-4">
|
||||
<h4 id="orgb27a503"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org76b9058" class="outline-4">
|
||||
<h4 id="org76b9058"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6651e86" class="outline-3">
|
||||
<h3 id="org6651e86"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgfafb730" class="outline-3">
|
||||
<h3 id="orgfafb730"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgea5f405">1. Context</a>
|
||||
<li><a href="#org0c18398">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org471a2e2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc718b14">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd3785ab">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga7df040">1.4. Test</a></li>
|
||||
<li><a href="#org9ba4936">1.1. Data structure</a></li>
|
||||
<li><a href="#orgad511a1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd4f9ae4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd185107">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1431a65">2. Computation</a>
|
||||
<li><a href="#orgb4577ac">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5075d0f">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgee182c7">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org16e0f20">2.1.1. Get</a></li>
|
||||
<li><a href="#orgccb7834">2.1.2. Compute</a></li>
|
||||
<li><a href="#org418f01f">2.1.3. Test</a></li>
|
||||
<li><a href="#org3f95095">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc3244e2">2.1.2. Compute</a></li>
|
||||
<li><a href="#org40bdeaf">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31aa4dd">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org4cb84fa">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8e562f6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdbabe86">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1fcd6c8">2.2.3. Test</a></li>
|
||||
<li><a href="#org5b70116">2.2.1. Get</a></li>
|
||||
<li><a href="#org0bbbf51">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcbc84fe">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-orgea5f405" class="outline-2">
|
||||
<h2 id="orgea5f405"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0c18398" class="outline-2">
|
||||
<h2 id="org0c18398"><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-org471a2e2" class="outline-3">
|
||||
<h3 id="org471a2e2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9ba4936" class="outline-3">
|
||||
<h3 id="org9ba4936"><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-orgc718b14" class="outline-3">
|
||||
<h3 id="orgc718b14"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgad511a1" class="outline-3">
|
||||
<h3 id="orgad511a1"><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-orgd3785ab" class="outline-3">
|
||||
<h3 id="orgd3785ab"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd4f9ae4" class="outline-3">
|
||||
<h3 id="orgd4f9ae4"><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-orga7df040" class="outline-3">
|
||||
<h3 id="orga7df040"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd185107" class="outline-3">
|
||||
<h3 id="orgd185107"><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-org1431a65" class="outline-2">
|
||||
<h2 id="org1431a65"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb4577ac" class="outline-2">
|
||||
<h2 id="orgb4577ac"><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-org5075d0f" class="outline-3">
|
||||
<h3 id="org5075d0f"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgee182c7" class="outline-3">
|
||||
<h3 id="orgee182c7"><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-org16e0f20" class="outline-4">
|
||||
<h4 id="org16e0f20"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3f95095" class="outline-4">
|
||||
<h4 id="org3f95095"><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-orgccb7834" class="outline-4">
|
||||
<h4 id="orgccb7834"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc3244e2" class="outline-4">
|
||||
<h4 id="orgc3244e2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2035bcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3738ad6" 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-org418f01f" class="outline-4">
|
||||
<h4 id="org418f01f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org40bdeaf" class="outline-4">
|
||||
<h4 id="org40bdeaf"><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-org31aa4dd" class="outline-3">
|
||||
<h3 id="org31aa4dd"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org4cb84fa" class="outline-3">
|
||||
<h3 id="org4cb84fa"><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-org8e562f6" class="outline-4">
|
||||
<h4 id="org8e562f6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5b70116" class="outline-4">
|
||||
<h4 id="org5b70116"><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-orgdbabe86" class="outline-4">
|
||||
<h4 id="orgdbabe86"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0bbbf51" class="outline-4">
|
||||
<h4 id="org0bbbf51"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga5ca433" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f21c39" 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-org1fcd6c8" class="outline-4">
|
||||
<h4 id="org1fcd6c8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgcbc84fe" class="outline-4">
|
||||
<h4 id="orgcbc84fe"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org60c4ab5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3334246">2. Precision</a></li>
|
||||
<li><a href="#orgcc4d677">3. Range</a></li>
|
||||
<li><a href="#orgda86d4e">4. Helper functions</a>
|
||||
<li><a href="#org29ac426">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgca8716d">2. Precision</a></li>
|
||||
<li><a href="#orgee21063">3. Range</a></li>
|
||||
<li><a href="#org5548265">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org44dfe90">4.1. Epsilon</a></li>
|
||||
<li><a href="#org8a0499c">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org527f676">4.1. Epsilon</a></li>
|
||||
<li><a href="#org2f1f455">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01921b9">5. Approximate functions</a>
|
||||
<li><a href="#orgaf6db60">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9c835a7">5.1. Exponential</a></li>
|
||||
<li><a href="#org9bca990">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-org60c4ab5" class="outline-2">
|
||||
<h2 id="org60c4ab5"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org29ac426" class="outline-2">
|
||||
<h2 id="org29ac426"><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="org5d76446" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9117718" 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-org3334246" class="outline-2">
|
||||
<h2 id="org3334246"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgca8716d" class="outline-2">
|
||||
<h2 id="orgca8716d"><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-orgcc4d677" class="outline-2">
|
||||
<h2 id="orgcc4d677"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgee21063" class="outline-2">
|
||||
<h2 id="orgee21063"><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-orgda86d4e" class="outline-2">
|
||||
<h2 id="orgda86d4e"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org5548265" class="outline-2">
|
||||
<h2 id="org5548265"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org44dfe90" class="outline-3">
|
||||
<h3 id="org44dfe90"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org527f676" class="outline-3">
|
||||
<h3 id="org527f676"><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-org8a0499c" class="outline-3">
|
||||
<h3 id="org8a0499c"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org2f1f455" class="outline-3">
|
||||
<h3 id="org2f1f455"><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-org01921b9" class="outline-2">
|
||||
<h2 id="org01921b9"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgaf6db60" class="outline-2">
|
||||
<h2 id="orgaf6db60"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org9c835a7" class="outline-3">
|
||||
<h3 id="org9c835a7"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org9bca990" class="outline-3">
|
||||
<h3 id="org9bca990"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org21505cd">1. Context</a>
|
||||
<li><a href="#org9b87fa2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org777a4bf">1.1. Data structure</a></li>
|
||||
<li><a href="#org18d4127">1.2. Access functions</a>
|
||||
<li><a href="#org1b7abb8">1.1. Data structure</a></li>
|
||||
<li><a href="#org33b41e1">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org21b3cf9">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga7ad010">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org5ffe60b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5fbbe00">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1114178">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org210b560">1.4. Test</a></li>
|
||||
<li><a href="#orga2fc0c6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8d488c9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21505cd" class="outline-2">
|
||||
<h2 id="org21505cd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9b87fa2" class="outline-2">
|
||||
<h2 id="org9b87fa2"><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-org777a4bf" class="outline-3">
|
||||
<h3 id="org777a4bf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1b7abb8" class="outline-3">
|
||||
<h3 id="org1b7abb8"><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-org18d4127" class="outline-3">
|
||||
<h3 id="org18d4127"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org33b41e1" class="outline-3">
|
||||
<h3 id="org33b41e1"><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-org21b3cf9" class="outline-4">
|
||||
<h4 id="org21b3cf9"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org5ffe60b" class="outline-4">
|
||||
<h4 id="org5ffe60b"><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-orga7ad010" class="outline-4">
|
||||
<h4 id="orga7ad010"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org5fbbe00" class="outline-4">
|
||||
<h4 id="org5fbbe00"><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-org1114178" class="outline-3">
|
||||
<h3 id="org1114178"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga2fc0c6" class="outline-3">
|
||||
<h3 id="orga2fc0c6"><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-org210b560" class="outline-3">
|
||||
<h3 id="org210b560"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8d488c9" class="outline-3">
|
||||
<h3 id="org8d488c9"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org3e7e415">1. Headers</a></li>
|
||||
<li><a href="#orge0e1efb">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org0f6262d">1. Headers</a></li>
|
||||
<li><a href="#org048fae9">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgf46dec8">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orga3cadf6">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3aefb8e">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orge3676aa">2.1.2. API</a></li>
|
||||
<li><a href="#org7097b71">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org3957115">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8452f58">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orge239ddc">2.1.2. API</a></li>
|
||||
<li><a href="#org64a9ab9">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbdb0294">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd121f28">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9d6ffc2">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4b3d52">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org32dc527">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgea044ad">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2adda22">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgd1d1826">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgab592d9">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org872ee7b">2.1.6. C sources</a></li>
|
||||
<li><a href="#org6407d19">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org93531bc">2.1.8. Performance</a></li>
|
||||
<li><a href="#org79d49cc">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf0e047">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org1d44f80">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org6d86b8d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org9b333b0">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2c8e46c">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org3b033c9">3.1.2. API</a></li>
|
||||
<li><a href="#orgb772d69">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb7a7ad6">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8c3ca86">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4f877b1">3.1.2. API</a></li>
|
||||
<li><a href="#org6c012bd">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgafd333a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org5cd26e4">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgba633f4">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47a17af">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdf81202">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgcc494f0">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd64aef6">3.1.8. Performance</a></li>
|
||||
<li><a href="#org498e03c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf8b7f81">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb6591e3">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcd9a105">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf84545d">4. Woodbury 2x2</a>
|
||||
<li><a href="#org6ba0f48">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org4217952">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org084899b">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0796bd0">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org74c6cd4">4.1.2. API</a></li>
|
||||
<li><a href="#org9884562">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org4a9b595">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0b583a8">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org1dd46e2">4.1.2. API</a></li>
|
||||
<li><a href="#org07daf16">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org7bde380">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org3120e26">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge099c0d">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d90cc8">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org63a71e3">4.1.6. C sources</a></li>
|
||||
<li><a href="#org05ba1d4">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org227fd45">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgc2f55be">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgdbdeb0e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org20716d6">4.1.6. C sources</a></li>
|
||||
<li><a href="#org9a9311f">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7e9f949">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgdf52bfd">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org567a789">5. Woodbury 3x3</a>
|
||||
<li><a href="#org1efb9f5">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org82968c1">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org8e89374">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6aac0fe">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org564d93d">5.1.2. API</a></li>
|
||||
<li><a href="#org84a8d50">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org25b2dfb">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org87fc3c8">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org0a2a44e">5.1.2. API</a></li>
|
||||
<li><a href="#orgb4a98a3">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd185707">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org84a7097">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgdaa9adf">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3772e68">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb7c2d49">5.1.6. C sources</a></li>
|
||||
<li><a href="#org51e396a">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4bee290">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgb0366ee">5.1.9. Tests</a></li>
|
||||
<li><a href="#org1f64691">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5887038">5.1.6. C sources</a></li>
|
||||
<li><a href="#org78b4dc4">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org559da85">5.1.8. Performance</a></li>
|
||||
<li><a href="#org360ba2e">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4598464">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orge0e2484">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org799682d">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org0270140">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd99638d">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org66cbef5">6.1.2. API</a></li>
|
||||
<li><a href="#orge758d47">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org322d8b1">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org4a33424">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org68fe846">6.1.2. API</a></li>
|
||||
<li><a href="#orgc25323c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orge08f527">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc6c50b">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgf31e0b2">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org028e845">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org33c40d3">6.1.6. C source</a></li>
|
||||
<li><a href="#org8fbb9df">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9c43c01">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgdfe6623">6.1.9. Test</a></li>
|
||||
<li><a href="#org73d5bc0">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaef3765">6.1.6. C source</a></li>
|
||||
<li><a href="#orgaf399ed">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd8f66c6">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org2d583e3">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5731c57">7. End of files</a></li>
|
||||
<li><a href="#org421cb83">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e7e415" class="outline-2">
|
||||
<h2 id="org3e7e415"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org0f6262d" class="outline-2">
|
||||
<h2 id="org0f6262d"><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-orge0e1efb" class="outline-2">
|
||||
<h2 id="orge0e1efb"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org048fae9" class="outline-2">
|
||||
<h2 id="org048fae9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf46dec8" class="outline-3">
|
||||
<h3 id="orgf46dec8"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orga3cadf6" class="outline-3">
|
||||
<h3 id="orga3cadf6"><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-org3aefb8e" class="outline-4">
|
||||
<h4 id="org3aefb8e"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8452f58" class="outline-4">
|
||||
<h4 id="org8452f58"><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-orge3676aa" class="outline-4">
|
||||
<h4 id="orge3676aa"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orge239ddc" class="outline-4">
|
||||
<h4 id="orge239ddc"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org630647a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e92d49" 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-org7097b71" class="outline-4">
|
||||
<h4 id="org7097b71"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org64a9ab9" class="outline-4">
|
||||
<h4 id="org64a9ab9"><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-org3957115" class="outline-4">
|
||||
<h4 id="org3957115"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgbdb0294" class="outline-4">
|
||||
<h4 id="orgbdb0294"><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-orgd121f28" class="outline-5">
|
||||
<h5 id="orgd121f28"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9d6ffc2" class="outline-5">
|
||||
<h5 id="org9d6ffc2"><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-orge4b3d52" class="outline-4">
|
||||
<h4 id="orge4b3d52"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgab592d9" class="outline-4">
|
||||
<h4 id="orgab592d9"><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-org32dc527" class="outline-4">
|
||||
<h4 id="org32dc527"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org872ee7b" class="outline-4">
|
||||
<h4 id="org872ee7b"><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="orgad089b7"><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="org271aaf9"><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="org75f1fd7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb64f525"><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="org9fdb6eb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga31aabd"><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-orgea044ad" class="outline-4">
|
||||
<h4 id="orgea044ad"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org6407d19" class="outline-4">
|
||||
<h4 id="org6407d19"><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-org2adda22" class="outline-4">
|
||||
<h4 id="org2adda22"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org93531bc" class="outline-4">
|
||||
<h4 id="org93531bc"><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-orgd1d1826" class="outline-4">
|
||||
<h4 id="orgd1d1826"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org79d49cc" class="outline-4">
|
||||
<h4 id="org79d49cc"><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-orgcf0e047" class="outline-2">
|
||||
<h2 id="orgcf0e047"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org1d44f80" class="outline-2">
|
||||
<h2 id="org1d44f80"><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-org6d86b8d" class="outline-3">
|
||||
<h3 id="org6d86b8d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org9b333b0" class="outline-3">
|
||||
<h3 id="org9b333b0"><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-org2c8e46c" class="outline-4">
|
||||
<h4 id="org2c8e46c"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8c3ca86" class="outline-4">
|
||||
<h4 id="org8c3ca86"><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-org3b033c9" class="outline-4">
|
||||
<h4 id="org3b033c9"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org4f877b1" class="outline-4">
|
||||
<h4 id="org4f877b1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orge270007" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1215ffb" 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-orgb772d69" class="outline-4">
|
||||
<h4 id="orgb772d69"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6c012bd" class="outline-4">
|
||||
<h4 id="org6c012bd"><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-orgb7a7ad6" class="outline-4">
|
||||
<h4 id="orgb7a7ad6"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgafd333a" class="outline-4">
|
||||
<h4 id="orgafd333a"><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-org5cd26e4" class="outline-5">
|
||||
<h5 id="org5cd26e4"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgba633f4" class="outline-5">
|
||||
<h5 id="orgba633f4"><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-org47a17af" class="outline-4">
|
||||
<h4 id="org47a17af"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org498e03c" class="outline-4">
|
||||
<h4 id="org498e03c"><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-orgdf81202" class="outline-4">
|
||||
<h4 id="orgdf81202"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf8b7f81" class="outline-4">
|
||||
<h4 id="orgf8b7f81"><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="org75beaf0"><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="org6af5157"><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="org0188ba3"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5d688e8"><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="orgc5a657f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org26ee292"><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-orgcc494f0" class="outline-4">
|
||||
<h4 id="orgcc494f0"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb6591e3" class="outline-4">
|
||||
<h4 id="orgb6591e3"><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-orgd64aef6" class="outline-4">
|
||||
<h4 id="orgd64aef6"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgcd9a105" class="outline-4">
|
||||
<h4 id="orgcd9a105"><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-orgf84545d" class="outline-2">
|
||||
<h2 id="orgf84545d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org6ba0f48" class="outline-2">
|
||||
<h2 id="org6ba0f48"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org4217952" class="outline-3">
|
||||
<h3 id="org4217952"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org084899b" class="outline-3">
|
||||
<h3 id="org084899b"><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-org0796bd0" class="outline-4">
|
||||
<h4 id="org0796bd0"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0b583a8" class="outline-4">
|
||||
<h4 id="org0b583a8"><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-org74c6cd4" class="outline-4">
|
||||
<h4 id="org74c6cd4"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org1dd46e2" class="outline-4">
|
||||
<h4 id="org1dd46e2"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org92427ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge746cab" 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-org9884562" class="outline-4">
|
||||
<h4 id="org9884562"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org07daf16" class="outline-4">
|
||||
<h4 id="org07daf16"><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-org4a9b595" class="outline-4">
|
||||
<h4 id="org4a9b595"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org7bde380" class="outline-4">
|
||||
<h4 id="org7bde380"><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-org3120e26" class="outline-5">
|
||||
<h5 id="org3120e26"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge099c0d" class="outline-5">
|
||||
<h5 id="orge099c0d"><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-org6d90cc8" class="outline-4">
|
||||
<h4 id="org6d90cc8"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgdbdeb0e" class="outline-4">
|
||||
<h4 id="orgdbdeb0e"><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-org63a71e3" class="outline-4">
|
||||
<h4 id="org63a71e3"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org20716d6" class="outline-4">
|
||||
<h4 id="org20716d6"><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="org7572f3c"><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="org982a020"><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-org05ba1d4" class="outline-4">
|
||||
<h4 id="org05ba1d4"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org9a9311f" class="outline-4">
|
||||
<h4 id="org9a9311f"><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-org227fd45" class="outline-4">
|
||||
<h4 id="org227fd45"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7e9f949" class="outline-4">
|
||||
<h4 id="org7e9f949"><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-orgc2f55be" class="outline-4">
|
||||
<h4 id="orgc2f55be"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgdf52bfd" class="outline-4">
|
||||
<h4 id="orgdf52bfd"><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-org567a789" class="outline-2">
|
||||
<h2 id="org567a789"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org1efb9f5" class="outline-2">
|
||||
<h2 id="org1efb9f5"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org82968c1" class="outline-3">
|
||||
<h3 id="org82968c1"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org8e89374" class="outline-3">
|
||||
<h3 id="org8e89374"><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-org6aac0fe" class="outline-4">
|
||||
<h4 id="org6aac0fe"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org87fc3c8" class="outline-4">
|
||||
<h4 id="org87fc3c8"><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-org564d93d" class="outline-4">
|
||||
<h4 id="org564d93d"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org0a2a44e" class="outline-4">
|
||||
<h4 id="org0a2a44e"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org5b2248c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org56ae440" 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-org84a8d50" class="outline-4">
|
||||
<h4 id="org84a8d50"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb4a98a3" class="outline-4">
|
||||
<h4 id="orgb4a98a3"><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-org25b2dfb" class="outline-4">
|
||||
<h4 id="org25b2dfb"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgd185707" class="outline-4">
|
||||
<h4 id="orgd185707"><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-org84a7097" class="outline-5">
|
||||
<h5 id="org84a7097"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgdaa9adf" class="outline-5">
|
||||
<h5 id="orgdaa9adf"><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-org3772e68" class="outline-4">
|
||||
<h4 id="org3772e68"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1f64691" class="outline-4">
|
||||
<h4 id="org1f64691"><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-orgb7c2d49" class="outline-4">
|
||||
<h4 id="orgb7c2d49"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5887038" class="outline-4">
|
||||
<h4 id="org5887038"><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="org9b5f28e"><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="org7e49377"><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-org51e396a" class="outline-4">
|
||||
<h4 id="org51e396a"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org78b4dc4" class="outline-4">
|
||||
<h4 id="org78b4dc4"><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-org4bee290" class="outline-4">
|
||||
<h4 id="org4bee290"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org559da85" class="outline-4">
|
||||
<h4 id="org559da85"><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-orgb0366ee" class="outline-4">
|
||||
<h4 id="orgb0366ee"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org360ba2e" class="outline-4">
|
||||
<h4 id="org360ba2e"><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-org4598464" class="outline-2">
|
||||
<h2 id="org4598464"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orge0e2484" class="outline-2">
|
||||
<h2 id="orge0e2484"><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-org799682d" class="outline-3">
|
||||
<h3 id="org799682d"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org0270140" class="outline-3">
|
||||
<h3 id="org0270140"><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-orgd99638d" class="outline-4">
|
||||
<h4 id="orgd99638d"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org4a33424" class="outline-4">
|
||||
<h4 id="org4a33424"><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-org66cbef5" class="outline-4">
|
||||
<h4 id="org66cbef5"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org68fe846" class="outline-4">
|
||||
<h4 id="org68fe846"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org70623fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3918cf3" 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-orge758d47" class="outline-4">
|
||||
<h4 id="orge758d47"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgc25323c" class="outline-4">
|
||||
<h4 id="orgc25323c"><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-org322d8b1" class="outline-4">
|
||||
<h4 id="org322d8b1"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge08f527" class="outline-4">
|
||||
<h4 id="orge08f527"><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-orgdc6c50b" class="outline-5">
|
||||
<h5 id="orgdc6c50b"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf31e0b2" class="outline-5">
|
||||
<h5 id="orgf31e0b2"><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-org028e845" class="outline-4">
|
||||
<h4 id="org028e845"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org73d5bc0" class="outline-4">
|
||||
<h4 id="org73d5bc0"><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-org33c40d3" class="outline-4">
|
||||
<h4 id="org33c40d3"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgaef3765" class="outline-4">
|
||||
<h4 id="orgaef3765"><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="org520185b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org3cee058"><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-org8fbb9df" class="outline-4">
|
||||
<h4 id="org8fbb9df"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgaf399ed" class="outline-4">
|
||||
<h4 id="orgaf399ed"><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-org9c43c01" class="outline-4">
|
||||
<h4 id="org9c43c01"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgd8f66c6" class="outline-4">
|
||||
<h4 id="orgd8f66c6"><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-orgdfe6623" class="outline-4">
|
||||
<h4 id="orgdfe6623"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org2d583e3" class="outline-4">
|
||||
<h4 id="org2d583e3"><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-org5731c57" class="outline-2">
|
||||
<h2 id="org5731c57"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org421cb83" class="outline-2">
|
||||
<h2 id="org421cb83"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgcc13d5d">1. CHBrClF</a>
|
||||
<li><a href="#orgb67c172">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org6585833">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1d203cc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc6042e5">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org80e81a4">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org216a3be">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb3407ed">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9fcf986">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org05c22d3">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91191f3">2. N2</a>
|
||||
<li><a href="#org2b9936e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org09977db">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5d57583">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org0493d15">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge61ded4">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org55798fc">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7e27270">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc13d5d" class="outline-2">
|
||||
<h2 id="orgcc13d5d"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgb67c172" class="outline-2">
|
||||
<h2 id="orgb67c172"><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-org6585833" class="outline-3">
|
||||
<h3 id="org6585833"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org216a3be" class="outline-3">
|
||||
<h3 id="org216a3be"><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-org1d203cc" class="outline-3">
|
||||
<h3 id="org1d203cc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgb3407ed" class="outline-3">
|
||||
<h3 id="orgb3407ed"><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-orgc6042e5" class="outline-3">
|
||||
<h3 id="orgc6042e5"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org9fcf986" class="outline-3">
|
||||
<h3 id="org9fcf986"><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-org80e81a4" class="outline-3">
|
||||
<h3 id="org80e81a4"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org05c22d3" class="outline-3">
|
||||
<h3 id="org05c22d3"><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-org91191f3" class="outline-2">
|
||||
<h2 id="org91191f3"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2b9936e" class="outline-2">
|
||||
<h2 id="org2b9936e"><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-org09977db" class="outline-3">
|
||||
<h3 id="org09977db"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge61ded4" class="outline-3">
|
||||
<h3 id="orge61ded4"><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-org5d57583" class="outline-3">
|
||||
<h3 id="org5d57583"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org55798fc" class="outline-3">
|
||||
<h3 id="org55798fc"><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-org0493d15" class="outline-3">
|
||||
<h3 id="org0493d15"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7e27270" class="outline-3">
|
||||
<h3 id="org7e27270"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#org93c7e02">1. Local functions</a>
|
||||
<li><a href="#orgc4477eb">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org520ca28">1.1. Open file</a></li>
|
||||
<li><a href="#orga52fcf1">1.2. Electron</a></li>
|
||||
<li><a href="#orgd8b47e3">1.3. Nucleus</a>
|
||||
<li><a href="#orgbd51b33">1.1. Open file</a></li>
|
||||
<li><a href="#org87561b8">1.2. Electron</a></li>
|
||||
<li><a href="#org1abafe4">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org7c7a056">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgdf10c14">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7712609">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org2e38bb0">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org693e7fc">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4fa087c">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3149e0a">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org20e5837">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org362930d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org464e388">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org01ef38c">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org720ae5e">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgfe2f15f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org695a070">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgc42dc3b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5b26712">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb0fb629">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org7c3fb56">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb0586b2">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org83dcf34">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc4785d5">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbfed8da">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org9ba23e1">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0bcb03e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgcbcd193">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga8ae6a1">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgac2feb7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org54c8147">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgafae84f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org47d3a30">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org00df62d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgaeedd82">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org224098b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgfe8eda2">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org8e354e6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgada97ad">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a7fb15">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org86e8df2">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org7192f55">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2476692">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgc83fd16">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0f5d34c">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ad50a8">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgfb00282">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc481c9a">2. Read everything</a></li>
|
||||
<li><a href="#org020be1b">3. Test</a>
|
||||
<li><a href="#org46bd69a">2. Read everything</a></li>
|
||||
<li><a href="#org78b16c4">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org1f1476a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgd0abca1">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org45fbb24">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org96ede73">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org317eb60">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org953d1d3">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb597e2d">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3b04ebf">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-org93c7e02" class="outline-2">
|
||||
<h2 id="org93c7e02"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgc4477eb" class="outline-2">
|
||||
<h2 id="orgc4477eb"><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-org520ca28" class="outline-3">
|
||||
<h3 id="org520ca28"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgbd51b33" class="outline-3">
|
||||
<h3 id="orgbd51b33"><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-orga52fcf1" class="outline-3">
|
||||
<h3 id="orga52fcf1"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org87561b8" class="outline-3">
|
||||
<h3 id="org87561b8"><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-orgd8b47e3" class="outline-3">
|
||||
<h3 id="orgd8b47e3"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org1abafe4" class="outline-3">
|
||||
<h3 id="org1abafe4"><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-org7c7a056" class="outline-4">
|
||||
<h4 id="org7c7a056"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org2e38bb0" class="outline-4">
|
||||
<h4 id="org2e38bb0"><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-orgdf10c14" class="outline-4">
|
||||
<h4 id="orgdf10c14"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org693e7fc" class="outline-4">
|
||||
<h4 id="org693e7fc"><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-org7712609" class="outline-4">
|
||||
<h4 id="org7712609"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org4fa087c" class="outline-4">
|
||||
<h4 id="org4fa087c"><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-org3149e0a" class="outline-3">
|
||||
<h3 id="org3149e0a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org20e5837" class="outline-3">
|
||||
<h3 id="org20e5837"><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-org362930d" class="outline-4">
|
||||
<h4 id="org362930d"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org9ba23e1" class="outline-4">
|
||||
<h4 id="org9ba23e1"><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-org464e388" class="outline-4">
|
||||
<h4 id="org464e388"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0bcb03e" class="outline-4">
|
||||
<h4 id="org0bcb03e"><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-org01ef38c" class="outline-4">
|
||||
<h4 id="org01ef38c"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgcbcd193" class="outline-4">
|
||||
<h4 id="orgcbcd193"><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-org720ae5e" class="outline-4">
|
||||
<h4 id="org720ae5e"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga8ae6a1" class="outline-4">
|
||||
<h4 id="orga8ae6a1"><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-orgfe2f15f" class="outline-4">
|
||||
<h4 id="orgfe2f15f"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgac2feb7" class="outline-4">
|
||||
<h4 id="orgac2feb7"><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-org695a070" class="outline-4">
|
||||
<h4 id="org695a070"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org54c8147" class="outline-4">
|
||||
<h4 id="org54c8147"><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-orgc42dc3b" class="outline-4">
|
||||
<h4 id="orgc42dc3b"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgafae84f" class="outline-4">
|
||||
<h4 id="orgafae84f"><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-org5b26712" class="outline-4">
|
||||
<h4 id="org5b26712"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org47d3a30" class="outline-4">
|
||||
<h4 id="org47d3a30"><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-orgb0fb629" class="outline-4">
|
||||
<h4 id="orgb0fb629"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org00df62d" class="outline-4">
|
||||
<h4 id="org00df62d"><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-org7c3fb56" class="outline-4">
|
||||
<h4 id="org7c3fb56"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgaeedd82" class="outline-4">
|
||||
<h4 id="orgaeedd82"><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-orgb0586b2" class="outline-4">
|
||||
<h4 id="orgb0586b2"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org224098b" class="outline-4">
|
||||
<h4 id="org224098b"><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-org83dcf34" class="outline-4">
|
||||
<h4 id="org83dcf34"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgfe8eda2" class="outline-4">
|
||||
<h4 id="orgfe8eda2"><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-orgc4785d5" class="outline-4">
|
||||
<h4 id="orgc4785d5"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org8e354e6" class="outline-4">
|
||||
<h4 id="org8e354e6"><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-orgbfed8da" class="outline-4">
|
||||
<h4 id="orgbfed8da"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgada97ad" class="outline-4">
|
||||
<h4 id="orgada97ad"><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-org6a7fb15" class="outline-3">
|
||||
<h3 id="org6a7fb15"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org86e8df2" class="outline-3">
|
||||
<h3 id="org86e8df2"><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-org7192f55" class="outline-4">
|
||||
<h4 id="org7192f55"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgc83fd16" class="outline-4">
|
||||
<h4 id="orgc83fd16"><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-org2476692" class="outline-4">
|
||||
<h4 id="org2476692"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org0f5d34c" class="outline-4">
|
||||
<h4 id="org0f5d34c"><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-org5ad50a8" class="outline-3">
|
||||
<h3 id="org5ad50a8"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgfb00282" class="outline-3">
|
||||
<h3 id="orgfb00282"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc481c9a" class="outline-2">
|
||||
<h2 id="orgc481c9a"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org46bd69a" class="outline-2">
|
||||
<h2 id="org46bd69a"><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-org020be1b" class="outline-2">
|
||||
<h2 id="org020be1b"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org78b16c4" class="outline-2">
|
||||
<h2 id="org78b16c4"><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-org1f1476a" class="outline-4">
|
||||
<h4 id="org1f1476a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org317eb60" class="outline-4">
|
||||
<h4 id="org317eb60"><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-orgd0abca1" class="outline-4">
|
||||
<h4 id="orgd0abca1"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org953d1d3" class="outline-4">
|
||||
<h4 id="org953d1d3"><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-org45fbb24" class="outline-4">
|
||||
<h4 id="org45fbb24"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb597e2d" class="outline-4">
|
||||
<h4 id="orgb597e2d"><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-org96ede73" class="outline-4">
|
||||
<h4 id="org96ede73"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org3b04ebf" class="outline-4">
|
||||
<h4 id="org3b04ebf"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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 14:34 -->
|
||||
<!-- 2024-12-14 Sat 15:32 -->
|
||||
<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="#orgf2c82ad">1. Verificarlo probes</a>
|
||||
<li><a href="#orgb93d3dd">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orge542fe7">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2542cd6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org5674d5e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3b4aad7">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org95ab9ca">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc1db06e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6a4f396">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgfbd1ac1">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc78f991">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd480a32">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="#org221b389">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org53337eb">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2c82ad" class="outline-2">
|
||||
<h2 id="orgf2c82ad"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgb93d3dd" class="outline-2">
|
||||
<h2 id="orgb93d3dd"><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-orge542fe7" class="outline-3">
|
||||
<h3 id="orge542fe7"><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-orgc1db06e" class="outline-3">
|
||||
<h3 id="orgc1db06e"><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-org2542cd6" class="outline-3">
|
||||
<h3 id="org2542cd6"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org6a4f396" class="outline-3">
|
||||
<h3 id="org6a4f396"><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-org5674d5e" class="outline-3">
|
||||
<h3 id="org5674d5e"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgfbd1ac1" class="outline-3">
|
||||
<h3 id="orgfbd1ac1"><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-org3b4aad7" class="outline-3">
|
||||
<h3 id="org3b4aad7"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc78f991" class="outline-3">
|
||||
<h3 id="orgc78f991"><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-org95ab9ca" class="outline-3">
|
||||
<h3 id="org95ab9ca"><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-orgd480a32" class="outline-3">
|
||||
<h3 id="orgd480a32"><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-org221b389" class="outline-2">
|
||||
<h2 id="org221b389"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org53337eb" class="outline-2">
|
||||
<h2 id="org53337eb"><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 14:34</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 15:32</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