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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-12 Tue 09:14 -->
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<!-- 2023-09-12 Tue 09:27 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-09-12 Tue 09:14</p>
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||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-12 Tue 09:14 -->
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<!-- 2023-09-12 Tue 09:27 -->
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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="#org7166d6a">1. Installing QMCkl</a>
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||||
<li><a href="#org1b28d86">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org5f6038e">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org3909c95">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orge4a6e6b">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgc6a583d">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="#orgadb582e">2. Using QMCkl</a></li>
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||||
<li><a href="#org7d9b393">3. Developing in QMCkl</a>
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||||
<li><a href="#org289ee9b">2. Using QMCkl</a></li>
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||||
<li><a href="#orgfaf6ebc">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgba624c7">3.1. Literate programming</a></li>
|
||||
<li><a href="#org943d356">3.2. Source code editing</a></li>
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||||
<li><a href="#org85df838">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgef6b6b9">3.4. Coding rules</a></li>
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<li><a href="#org96841d3">3.5. Design of the library</a></li>
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<li><a href="#org77f2763">3.6. Naming conventions</a></li>
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<li><a href="#org8470198">3.7. Application programming interface</a></li>
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<li><a href="#orgc019108">3.8. Global state</a></li>
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||||
<li><a href="#orgeb07d3b">3.9. Headers</a></li>
|
||||
<li><a href="#org8f21d78">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org7938410">3.11. High-level functions</a></li>
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||||
<li><a href="#org9b3a898">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgc2d8ecf">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgd63c9ef">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgf728ce3">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb91b3bd">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org5a0450f">3.4. Coding rules</a></li>
|
||||
<li><a href="#org1caa214">3.5. Design of the library</a></li>
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||||
<li><a href="#org7934572">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgd541cd7">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgeea23f6">3.8. Global state</a></li>
|
||||
<li><a href="#org82851e0">3.9. Headers</a></li>
|
||||
<li><a href="#orgc7f8fa2">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0f1fbe2">3.11. High-level functions</a></li>
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||||
<li><a href="#org9818005">3.12. Numerical precision</a></li>
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<li><a href="#orgfc99524">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-org7166d6a" class="outline-2">
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||||
<h2 id="org7166d6a"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org1b28d86" class="outline-2">
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||||
<h2 id="org1b28d86"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org5f6038e" class="outline-3">
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<h3 id="org5f6038e"><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-orge4a6e6b" class="outline-3">
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||||
<h3 id="orge4a6e6b"><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-org3909c95" class="outline-3">
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<h3 id="org3909c95"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgc6a583d" class="outline-3">
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<h3 id="orgc6a583d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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<p>
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orgadb582e" class="outline-2">
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<h2 id="orgadb582e"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org289ee9b" class="outline-2">
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||||
<h2 id="org289ee9b"><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-org7d9b393" class="outline-2">
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<h2 id="org7d9b393"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgfaf6ebc" class="outline-2">
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<h2 id="orgfaf6ebc"><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-orgba624c7" class="outline-3">
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<h3 id="orgba624c7"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgd63c9ef" class="outline-3">
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<h3 id="orgd63c9ef"><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-org943d356" class="outline-3">
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<h3 id="org943d356"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgf728ce3" class="outline-3">
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||||
<h3 id="orgf728ce3"><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-org85df838" class="outline-3">
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<h3 id="org85df838"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgb91b3bd" class="outline-3">
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<h3 id="orgb91b3bd"><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-orgef6b6b9" class="outline-3">
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||||
<h3 id="orgef6b6b9"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5a0450f" class="outline-3">
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||||
<h3 id="org5a0450f"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org96841d3" class="outline-3">
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||||
<h3 id="org96841d3"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org1caa214" class="outline-3">
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||||
<h3 id="org1caa214"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org77f2763" class="outline-3">
|
||||
<h3 id="org77f2763"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7934572" class="outline-3">
|
||||
<h3 id="org7934572"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org8470198" class="outline-3">
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||||
<h3 id="org8470198"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgd541cd7" class="outline-3">
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||||
<h3 id="orgd541cd7"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orgc019108" class="outline-3">
|
||||
<h3 id="orgc019108"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgeea23f6" class="outline-3">
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||||
<h3 id="orgeea23f6"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org6407cf9">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org7592fbe">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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||||
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||||
<div id="outline-container-orgeb07d3b" class="outline-3">
|
||||
<h3 id="orgeb07d3b"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org82851e0" class="outline-3">
|
||||
<h3 id="org82851e0"><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-org8f21d78" class="outline-3">
|
||||
<h3 id="org8f21d78"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgc7f8fa2" class="outline-3">
|
||||
<h3 id="orgc7f8fa2"><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="#org6407cf9"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org7592fbe"><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-org7938410" class="outline-3">
|
||||
<h3 id="org7938410"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0f1fbe2" class="outline-3">
|
||||
<h3 id="org0f1fbe2"><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-org9b3a898" class="outline-3">
|
||||
<h3 id="org9b3a898"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9818005" class="outline-3">
|
||||
<h3 id="org9818005"><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="#org6407cf9"><code>context</code></a> variable.
|
||||
specified in the <a href="#org7592fbe"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2d8ecf" class="outline-3">
|
||||
<h3 id="orgc2d8ecf"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgfc99524" class="outline-3">
|
||||
<h3 id="orgfc99524"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd8751bc">1. Introduction</a></li>
|
||||
<li><a href="#org964b669">2. Context</a>
|
||||
<li><a href="#org4dc0d14">1. Introduction</a></li>
|
||||
<li><a href="#orgf5d3af9">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8003847">2.1. Constant data</a>
|
||||
<li><a href="#orgc2cf9f3">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org7af8c68">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga9dbd0d">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orged558b3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge48b0c0">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd4cb05c">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgb37579b">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org840e8da">2.1.2. Access functions</a>
|
||||
<li><a href="#org7144470">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6a7620c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org95916d3">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgba183b1">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org41f23cd">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org518490c">2.2. Computed data</a>
|
||||
<li><a href="#orgbba6c59">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2c0e99">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgfe45bad">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org20aa4ca">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org3a1791e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org3b12390">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org42f6841">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org797b690">3. Radial part</a>
|
||||
<li><a href="#org701048f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org59d1cd5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2ae83bb">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd4edaa2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org838b57e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgecb95a5">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgcb3be9b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74bfd1f">4. Polynomial part</a>
|
||||
<li><a href="#org5435c4c">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4563494">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org18fe061">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgaf6950e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org33bf780">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fbde64">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org436b83b">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgb955401">5.1. Values only</a>
|
||||
<li><a href="#org7777fb7">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org523b4c7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org89fb2c3">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orga7c0a5e">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgfec425b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8400566">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org7d761a0">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f85fd1">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org60fa4f2">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org900e664">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org7577844">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgc53d931">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgffc008f">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org83b9be3">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org7f1a962">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8751bc" class="outline-2">
|
||||
<h2 id="orgd8751bc"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org4dc0d14" class="outline-2">
|
||||
<h2 id="org4dc0d14"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org964b669" class="outline-2">
|
||||
<h2 id="org964b669"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf5d3af9" class="outline-2">
|
||||
<h2 id="orgf5d3af9"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8003847" class="outline-3">
|
||||
<h3 id="org8003847"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgc2cf9f3" class="outline-3">
|
||||
<h3 id="orgc2cf9f3"><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="orgfc2c7ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ce0c8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org331a632"><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="orgb965eb9"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org3dabb18"><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="org863f097"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7af8c68" class="outline-4">
|
||||
<h4 id="org7af8c68"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga9dbd0d" class="outline-4">
|
||||
<h4 id="orga9dbd0d"><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="#org964b669">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf5d3af9">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged558b3" class="outline-5">
|
||||
<h5 id="orged558b3"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd4cb05c" class="outline-5">
|
||||
<h5 id="orgd4cb05c"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge48b0c0" class="outline-5">
|
||||
<h5 id="orge48b0c0"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgb37579b" class="outline-5">
|
||||
<h5 id="orgb37579b"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org840e8da" class="outline-4">
|
||||
<h4 id="org840e8da"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org7144470" class="outline-4">
|
||||
<h4 id="org7144470"><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="#org964b669">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf5d3af9">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a7620c" class="outline-5">
|
||||
<h5 id="org6a7620c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgba183b1" class="outline-5">
|
||||
<h5 id="orgba183b1"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95916d3" class="outline-5">
|
||||
<h5 id="org95916d3"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org41f23cd" class="outline-5">
|
||||
<h5 id="org41f23cd"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org518490c" class="outline-3">
|
||||
<h3 id="org518490c"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgbba6c59" class="outline-3">
|
||||
<h3 id="orgbba6c59"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2c0e99" class="outline-4">
|
||||
<h4 id="orgb2c0e99"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org3a1791e" class="outline-4">
|
||||
<h4 id="org3a1791e"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe45bad" class="outline-4">
|
||||
<h4 id="orgfe45bad"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org3b12390" class="outline-4">
|
||||
<h4 id="org3b12390"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20aa4ca" class="outline-4">
|
||||
<h4 id="org20aa4ca"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org42f6841" class="outline-4">
|
||||
<h4 id="org42f6841"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#org2ae83bb">3.2</a>.
|
||||
See section <a href="#orgecb95a5">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org2ae83bb">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgd4edaa2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgcb3be9b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#orgd4edaa2">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="#org6fbde64">5</a>.
|
||||
See section <a href="#org436b83b">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#org6fbde64">5</a>.
|
||||
the current coordinates. See section <a href="#org436b83b">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org797b690" class="outline-2">
|
||||
<h2 id="org797b690"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org701048f" class="outline-2">
|
||||
<h2 id="org701048f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org59d1cd5" class="outline-3">
|
||||
<h3 id="org59d1cd5"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org838b57e" class="outline-3">
|
||||
<h3 id="org838b57e"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ae83bb" class="outline-3">
|
||||
<h3 id="org2ae83bb"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgecb95a5" class="outline-3">
|
||||
<h3 id="orgecb95a5"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgb9b456d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged8540f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4edaa2" class="outline-3">
|
||||
<h3 id="orgd4edaa2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgcb3be9b" class="outline-3">
|
||||
<h3 id="orgcb3be9b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgfdacd33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a49249" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74bfd1f" class="outline-2">
|
||||
<h2 id="org74bfd1f"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org5435c4c" class="outline-2">
|
||||
<h2 id="org5435c4c"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4563494" class="outline-3">
|
||||
<h3 id="org4563494"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgaf6950e" class="outline-3">
|
||||
<h3 id="orgaf6950e"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org5e723a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae4b75c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18fe061" class="outline-3">
|
||||
<h3 id="org18fe061"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org33bf780" class="outline-3">
|
||||
<h3 id="org33bf780"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org1f1d2ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e9dff9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fbde64" class="outline-2">
|
||||
<h2 id="org6fbde64"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org436b83b" class="outline-2">
|
||||
<h2 id="org436b83b"><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-orgb955401" class="outline-3">
|
||||
<h3 id="orgb955401"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org7777fb7" class="outline-3">
|
||||
<h3 id="org7777fb7"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org523b4c7" class="outline-4">
|
||||
<h4 id="org523b4c7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgfec425b" class="outline-4">
|
||||
<h4 id="orgfec425b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org040a77c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b3e8a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89fb2c3" class="outline-4">
|
||||
<h4 id="org89fb2c3"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8400566" class="outline-4">
|
||||
<h4 id="org8400566"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org55a8b5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1db597e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7c0a5e" class="outline-4">
|
||||
<h4 id="orga7c0a5e"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7d761a0" class="outline-4">
|
||||
<h4 id="org7d761a0"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f85fd1" class="outline-3">
|
||||
<h3 id="org7f85fd1"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org60fa4f2" class="outline-3">
|
||||
<h3 id="org60fa4f2"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org900e664" class="outline-4">
|
||||
<h4 id="org900e664"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgffc008f" class="outline-4">
|
||||
<h4 id="orgffc008f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orge4511ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82d269d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7577844" class="outline-4">
|
||||
<h4 id="org7577844"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org83b9be3" class="outline-4">
|
||||
<h4 id="org83b9be3"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orge64a636" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5663a5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc53d931" class="outline-4">
|
||||
<h4 id="orgc53d931"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7f1a962" class="outline-4">
|
||||
<h4 id="org7f1a962"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4164,7 +4164,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</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>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org9bd72c2">-</a></li>
|
||||
<li><a href="#org2fc4507">1. Data types</a>
|
||||
<li><a href="#org528bee7">-</a></li>
|
||||
<li><a href="#org6c0006e">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org05ee44f">1.1. Vector</a></li>
|
||||
<li><a href="#org4c55319">1.2. Matrix</a></li>
|
||||
<li><a href="#org5169b54">1.3. Tensor</a></li>
|
||||
<li><a href="#org407efce">1.4. Reshaping</a>
|
||||
<li><a href="#orga112d52">1.1. Vector</a></li>
|
||||
<li><a href="#orge96864e">1.2. Matrix</a></li>
|
||||
<li><a href="#org3dcfac3">1.3. Tensor</a></li>
|
||||
<li><a href="#orgb301b3c">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb36aa89">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org62c7fd6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd67b32b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgdc1dd1b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9993bf0">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org013dd22">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org5077af5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf91e72e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org31fe941">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org8746709">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org433fec9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgb02bf30">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6aa4746">1.5. Access macros</a></li>
|
||||
<li><a href="#org556f091">1.6. Set all elements</a>
|
||||
<li><a href="#org25e43c2">1.5. Access macros</a></li>
|
||||
<li><a href="#orgd93010f">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org3bd96b7">1.6.1. Vector</a></li>
|
||||
<li><a href="#org90fdc41">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf57aab2">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgd5602d8">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4ab3259">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org5eecd45">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d6ae32">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org57f8ca9">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgf6a62d7">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org15fc956">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org324d26e">2. Matrix operations</a>
|
||||
<li><a href="#org978410c">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org764a8c7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9f69a60">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org5c9fae9">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5f1438e">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgda309e8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org3879b7c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf65cc8a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgeb52ad4">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org535d4ae">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org9d225ca">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org10b5051">2.5.1. C interface</a></li>
|
||||
<li><a href="#org0245d61">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e2f717">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgc7f3c49">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org207cbcb">3. Utilities</a></li>
|
||||
<li><a href="#orgb8b06be">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bd72c2" class="outline-2">
|
||||
<h2 id="org9bd72c2">-</h2>
|
||||
<div class="outline-text-2" id="text-org9bd72c2">
|
||||
<div id="outline-container-org528bee7" class="outline-2">
|
||||
<h2 id="org528bee7">-</h2>
|
||||
<div class="outline-text-2" id="text-org528bee7">
|
||||
<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-org2fc4507" class="outline-2">
|
||||
<h2 id="org2fc4507"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org6c0006e" class="outline-2">
|
||||
<h2 id="org6c0006e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org05ee44f" class="outline-3">
|
||||
<h3 id="org05ee44f"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orga112d52" class="outline-3">
|
||||
<h3 id="orga112d52"><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-org4c55319" class="outline-3">
|
||||
<h3 id="org4c55319"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orge96864e" class="outline-3">
|
||||
<h3 id="orge96864e"><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-org5169b54" class="outline-3">
|
||||
<h3 id="org5169b54"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org3dcfac3" class="outline-3">
|
||||
<h3 id="org3dcfac3"><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-org407efce" class="outline-3">
|
||||
<h3 id="org407efce"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgb301b3c" class="outline-3">
|
||||
<h3 id="orgb301b3c"><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-orgb36aa89" class="outline-4">
|
||||
<h4 id="orgb36aa89"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org5077af5" class="outline-4">
|
||||
<h4 id="org5077af5"><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-org62c7fd6" class="outline-4">
|
||||
<h4 id="org62c7fd6"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf91e72e" class="outline-4">
|
||||
<h4 id="orgf91e72e"><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-orgd67b32b" class="outline-4">
|
||||
<h4 id="orgd67b32b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org31fe941" class="outline-4">
|
||||
<h4 id="org31fe941"><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-orgdc1dd1b" class="outline-4">
|
||||
<h4 id="orgdc1dd1b"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org8746709" class="outline-4">
|
||||
<h4 id="org8746709"><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-org9993bf0" class="outline-4">
|
||||
<h4 id="org9993bf0"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org433fec9" class="outline-4">
|
||||
<h4 id="org433fec9"><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-org013dd22" class="outline-4">
|
||||
<h4 id="org013dd22"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgb02bf30" class="outline-4">
|
||||
<h4 id="orgb02bf30"><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-org6aa4746" class="outline-3">
|
||||
<h3 id="org6aa4746"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org25e43c2" class="outline-3">
|
||||
<h3 id="org25e43c2"><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-org556f091" class="outline-3">
|
||||
<h3 id="org556f091"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgd93010f" class="outline-3">
|
||||
<h3 id="orgd93010f"><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-org3bd96b7" class="outline-4">
|
||||
<h4 id="org3bd96b7"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgd5602d8" class="outline-4">
|
||||
<h4 id="orgd5602d8"><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-org90fdc41" class="outline-4">
|
||||
<h4 id="org90fdc41"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org4ab3259" class="outline-4">
|
||||
<h4 id="org4ab3259"><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-orgf57aab2" class="outline-4">
|
||||
<h4 id="orgf57aab2"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org5eecd45" class="outline-4">
|
||||
<h4 id="org5eecd45"><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-org0d6ae32" class="outline-3">
|
||||
<h3 id="org0d6ae32"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgf6a62d7" class="outline-3">
|
||||
<h3 id="orgf6a62d7"><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-org57f8ca9" class="outline-3">
|
||||
<h3 id="org57f8ca9"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org15fc956" class="outline-3">
|
||||
<h3 id="org15fc956"><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-org324d26e" class="outline-2">
|
||||
<h2 id="org324d26e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org978410c" class="outline-2">
|
||||
<h2 id="org978410c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org764a8c7" class="outline-3">
|
||||
<h3 id="org764a8c7"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org3879b7c" class="outline-3">
|
||||
<h3 id="org3879b7c"><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="org6e7c7cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9e45ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f69a60" class="outline-3">
|
||||
<h3 id="org9f69a60"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgf65cc8a" class="outline-3">
|
||||
<h3 id="orgf65cc8a"><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="orgbe1cb3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf5015d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c9fae9" class="outline-3">
|
||||
<h3 id="org5c9fae9"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgeb52ad4" class="outline-3">
|
||||
<h3 id="orgeb52ad4"><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="orgda67d90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd71fa62" 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-org5f1438e" class="outline-3">
|
||||
<h3 id="org5f1438e"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org535d4ae" class="outline-3">
|
||||
<h3 id="org535d4ae"><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="orgeac5b00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50a3816" 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-orgda309e8" class="outline-3">
|
||||
<h3 id="orgda309e8"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org9d225ca" class="outline-3">
|
||||
<h3 id="org9d225ca"><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="orge9fd3c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf009c1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10b5051" class="outline-4">
|
||||
<h4 id="org10b5051"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org0245d61" class="outline-4">
|
||||
<h4 id="org0245d61"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e2f717" class="outline-3">
|
||||
<h3 id="org4e2f717"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc7f3c49" class="outline-3">
|
||||
<h3 id="orgc7f3c49"><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-org207cbcb" class="outline-2">
|
||||
<h2 id="org207cbcb"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgb8b06be" class="outline-2">
|
||||
<h2 id="orgb8b06be"><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: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org3ecd809">1. Context handling</a>
|
||||
<li><a href="#org9c55bd9">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org7bc0b10">1.1. Data structure</a></li>
|
||||
<li><a href="#org40253d2">1.2. Creation</a></li>
|
||||
<li><a href="#orgf62c14a">1.3. Locking</a></li>
|
||||
<li><a href="#org34b20b8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3dc71ef">1.5. Destroy</a></li>
|
||||
<li><a href="#org379a2e5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd074216">1.2. Creation</a></li>
|
||||
<li><a href="#org4a37e58">1.3. Locking</a></li>
|
||||
<li><a href="#org905afcc">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org377f1b3">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ecd809" class="outline-2">
|
||||
<h2 id="org3ecd809"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9c55bd9" class="outline-2">
|
||||
<h2 id="org9c55bd9"><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="org0f22054"><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="org18d8c78"><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-org7bc0b10" class="outline-3">
|
||||
<h3 id="org7bc0b10"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org379a2e5" class="outline-3">
|
||||
<h3 id="org379a2e5"><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="#org40253d2"><code>qmckl_context_create</code></a> <a href="#org3dc71ef"><code>qmckl_context_destroy</code></a> and <a href="#org34b20b8"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgd074216"><code>qmckl_context_create</code></a> <a href="#org377f1b3"><code>qmckl_context_destroy</code></a> and <a href="#org905afcc"><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-org40253d2" class="outline-3">
|
||||
<h3 id="org40253d2"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgd074216" class="outline-3">
|
||||
<h3 id="orgd074216"><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-orgf62c14a" class="outline-3">
|
||||
<h3 id="orgf62c14a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org4a37e58" class="outline-3">
|
||||
<h3 id="org4a37e58"><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-org34b20b8" class="outline-3">
|
||||
<h3 id="org34b20b8"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org905afcc" class="outline-3">
|
||||
<h3 id="org905afcc"><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-org3dc71ef" class="outline-3">
|
||||
<h3 id="org3dc71ef"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org377f1b3" class="outline-3">
|
||||
<h3 id="org377f1b3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org5728954">1. Context</a>
|
||||
<li><a href="#org65b4b63">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0609455">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b2ad65">1.2. Access functions</a></li>
|
||||
<li><a href="#org2f50ab9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgebe22ac">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org0e0b324">1.5. Test</a></li>
|
||||
<li><a href="#org076db4e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb1d0c7b">1.2. Access functions</a></li>
|
||||
<li><a href="#orga6d2477">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org03d043b">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org6b2ea99">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8139209">2. Computation</a>
|
||||
<li><a href="#org9b8a1f6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf10de83">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgfd55335">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1e779e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbb42c4d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc113664">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7e318ca">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org046e768">2.1.5. Test</a></li>
|
||||
<li><a href="#org60c4176">2.1.1. Get</a></li>
|
||||
<li><a href="#orgebdc502">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6335f84">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orge238f09">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org65526c5">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf81bbff">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org625814f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf22b0c">2.2.1. Get</a></li>
|
||||
<li><a href="#org574df23">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf978bd2">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org04a77d8">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org9a70de7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc60ef14">2.2.2. Provide</a></li>
|
||||
<li><a href="#org200bdf6">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org3dbd37d">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-org5728954" class="outline-2">
|
||||
<h2 id="org5728954"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org65b4b63" class="outline-2">
|
||||
<h2 id="org65b4b63"><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-org0609455" class="outline-3">
|
||||
<h3 id="org0609455"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org076db4e" class="outline-3">
|
||||
<h3 id="org076db4e"><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-org8b2ad65" class="outline-3">
|
||||
<h3 id="org8b2ad65"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb1d0c7b" class="outline-3">
|
||||
<h3 id="orgb1d0c7b"><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-org2f50ab9" class="outline-3">
|
||||
<h3 id="org2f50ab9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga6d2477" class="outline-3">
|
||||
<h3 id="orga6d2477"><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-orgebe22ac" class="outline-3">
|
||||
<h3 id="orgebe22ac"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org03d043b" class="outline-3">
|
||||
<h3 id="org03d043b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org0e0b324" class="outline-3">
|
||||
<h3 id="org0e0b324"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org6b2ea99" class="outline-3">
|
||||
<h3 id="org6b2ea99"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8139209" class="outline-2">
|
||||
<h2 id="org8139209"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9b8a1f6" class="outline-2">
|
||||
<h2 id="org9b8a1f6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf10de83" class="outline-3">
|
||||
<h3 id="orgf10de83"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgfd55335" class="outline-3">
|
||||
<h3 id="orgfd55335"><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-orgf1e779e" class="outline-4">
|
||||
<h4 id="orgf1e779e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org60c4176" class="outline-4">
|
||||
<h4 id="org60c4176"><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-orgbb42c4d" class="outline-4">
|
||||
<h4 id="orgbb42c4d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgebdc502" class="outline-4">
|
||||
<h4 id="orgebdc502"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc113664" class="outline-4">
|
||||
<h4 id="orgc113664"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6335f84" class="outline-4">
|
||||
<h4 id="org6335f84"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org49cd65d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14702e5" 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-org7e318ca" class="outline-4">
|
||||
<h4 id="org7e318ca"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge238f09" class="outline-4">
|
||||
<h4 id="orge238f09"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgbd393a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org101161a" 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-org046e768" class="outline-4">
|
||||
<h4 id="org046e768"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org65526c5" class="outline-4">
|
||||
<h4 id="org65526c5"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf81bbff" class="outline-3">
|
||||
<h3 id="orgf81bbff"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org625814f" class="outline-3">
|
||||
<h3 id="org625814f"><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-orgaf22b0c" class="outline-4">
|
||||
<h4 id="orgaf22b0c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9a70de7" class="outline-4">
|
||||
<h4 id="org9a70de7"><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-org574df23" class="outline-4">
|
||||
<h4 id="org574df23"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc60ef14" class="outline-4">
|
||||
<h4 id="orgc60ef14"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf978bd2" class="outline-4">
|
||||
<h4 id="orgf978bd2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org200bdf6" class="outline-4">
|
||||
<h4 id="org200bdf6"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgddb2bc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1ae859" 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-org04a77d8" class="outline-4">
|
||||
<h4 id="org04a77d8"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org3dbd37d" class="outline-4">
|
||||
<h4 id="org3dbd37d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org0f76aeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org62865f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org97194a7">1. Squared distance</a>
|
||||
<li><a href="#orge83955e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org39c8f34">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org4cbfb90">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf493bb7">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgdac9c1e">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb49533">2. Distance</a>
|
||||
<li><a href="#org06017d6">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org81af144">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgd63143d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge1f5192">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org665494a">2.1.2. C header</a></li>
|
||||
<li><a href="#org03ed15a">2.1.3. Source</a></li>
|
||||
<li><a href="#org4365311">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge894d2f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1cb81f5">2.1.2. C header</a></li>
|
||||
<li><a href="#org6918338">2.1.3. Source</a></li>
|
||||
<li><a href="#org95de652">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d60a9e">3. Rescaled Distance</a>
|
||||
<li><a href="#orgfd4b7d5">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org507246f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgf070304">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1b4c64a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd63e03d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb355cab">3.1.3. Source</a></li>
|
||||
<li><a href="#org01220fa">3.1.4. Performance</a></li>
|
||||
<li><a href="#org79e640b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgefa8695">3.1.2. C header</a></li>
|
||||
<li><a href="#org9fe7c60">3.1.3. Source</a></li>
|
||||
<li><a href="#org1a09251">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeacbf61">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org9d0a6a8">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc54a78">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgd0147d6">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97194a7" class="outline-2">
|
||||
<h2 id="org97194a7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orge83955e" class="outline-2">
|
||||
<h2 id="orge83955e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org39c8f34" class="outline-3">
|
||||
<h3 id="org39c8f34"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org4cbfb90" class="outline-3">
|
||||
<h3 id="org4cbfb90"><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="org9e3cb45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0dd8508" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf493bb7" class="outline-4">
|
||||
<h4 id="orgf493bb7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgdac9c1e" class="outline-4">
|
||||
<h4 id="orgdac9c1e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbb49533" class="outline-2">
|
||||
<h2 id="orgbb49533"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org06017d6" class="outline-2">
|
||||
<h2 id="org06017d6"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org81af144" class="outline-3">
|
||||
<h3 id="org81af144"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgd63143d" class="outline-3">
|
||||
<h3 id="orgd63143d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgef44695" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11b1bea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1f5192" class="outline-4">
|
||||
<h4 id="orge1f5192"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge894d2f" class="outline-4">
|
||||
<h4 id="orge894d2f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org665494a" class="outline-4">
|
||||
<h4 id="org665494a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1cb81f5" class="outline-4">
|
||||
<h4 id="org1cb81f5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03ed15a" class="outline-4">
|
||||
<h4 id="org03ed15a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6918338" class="outline-4">
|
||||
<h4 id="org6918338"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4365311" class="outline-4">
|
||||
<h4 id="org4365311"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org95de652" class="outline-4">
|
||||
<h4 id="org95de652"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d60a9e" class="outline-2">
|
||||
<h2 id="org0d60a9e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgfd4b7d5" class="outline-2">
|
||||
<h2 id="orgfd4b7d5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org507246f" class="outline-3">
|
||||
<h3 id="org507246f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgf070304" class="outline-3">
|
||||
<h3 id="orgf070304"><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
|
||||
@ -1029,7 +1029,7 @@ 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="orgb529246" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a68c7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b4c64a" class="outline-4">
|
||||
<h4 id="org1b4c64a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org79e640b" class="outline-4">
|
||||
<h4 id="org79e640b"><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>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd63e03d" class="outline-4">
|
||||
<h4 id="orgd63e03d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgefa8695" class="outline-4">
|
||||
<h4 id="orgefa8695"><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> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb355cab" class="outline-4">
|
||||
<h4 id="orgb355cab"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9fe7c60" class="outline-4">
|
||||
<h4 id="org9fe7c60"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01220fa" class="outline-4">
|
||||
<h4 id="org01220fa"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1a09251" class="outline-4">
|
||||
<h4 id="org1a09251"><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.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeacbf61" class="outline-2">
|
||||
<h2 id="orgeacbf61"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org9d0a6a8" class="outline-2">
|
||||
<h2 id="org9d0a6a8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgdc54a78" class="outline-3">
|
||||
<h3 id="orgdc54a78"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgd0147d6" class="outline-3">
|
||||
<h3 id="orgd0147d6"><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
|
||||
@ -1399,7 +1399,7 @@ 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="org9420545" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org963d0a3" 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: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:15 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#orgc454f1d">1. Context</a>
|
||||
<li><a href="#org6a26cd7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb33b5c0">1.1. Data structure</a></li>
|
||||
<li><a href="#org832ddc9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4a228db">1.3. Access functions</a>
|
||||
<li><a href="#orgd272dc2">1.1. Data structure</a></li>
|
||||
<li><a href="#org8cfe185">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb2e4c30">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org825c725">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org4e3224a">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbecd654">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orga29261e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbdb45bb">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org681b5fc">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga37b7be">1.4. Test</a></li>
|
||||
<li><a href="#org1451010">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4be7a25">2. Computation</a>
|
||||
<li><a href="#org5bd117f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8bd5ca">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgd767219">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6e8ce68">2.1.1. Get</a></li>
|
||||
<li><a href="#org4a7bde5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc1eb874">2.1.3. Test</a></li>
|
||||
<li><a href="#org691f0dd">2.1.1. Get</a></li>
|
||||
<li><a href="#org397242c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1518796">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e789cd">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgf24f535">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga63afb3">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdf0f71d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6c5f9b2">2.2.3. Test</a></li>
|
||||
<li><a href="#org9587d72">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbe9cbf4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org53ccf7c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1db8383">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org08aea02">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5c28895">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdf240b6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org97c57ba">2.3.3. Test</a></li>
|
||||
<li><a href="#orgd0bfcf5">2.3.1. Get</a></li>
|
||||
<li><a href="#org235581d">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd6e1a90">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23461c3">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org2927c44">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6dd1a06">2.4.1. Get</a></li>
|
||||
<li><a href="#org86d7d56">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6a4d956">2.4.3. Test</a></li>
|
||||
<li><a href="#org2ca30ea">2.4.1. Get</a></li>
|
||||
<li><a href="#org334b524">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd1f5f4b">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18e3cd0">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org4127e54">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc454f1d" class="outline-2">
|
||||
<h2 id="orgc454f1d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6a26cd7" class="outline-2">
|
||||
<h2 id="org6a26cd7"><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-orgb33b5c0" class="outline-3">
|
||||
<h3 id="orgb33b5c0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd272dc2" class="outline-3">
|
||||
<h3 id="orgd272dc2"><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-org832ddc9" class="outline-3">
|
||||
<h3 id="org832ddc9"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8cfe185" class="outline-3">
|
||||
<h3 id="org8cfe185"><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-org4a228db" class="outline-3">
|
||||
<h3 id="org4a228db"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgb2e4c30" class="outline-3">
|
||||
<h3 id="orgb2e4c30"><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-org825c725" class="outline-4">
|
||||
<h4 id="org825c725"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orga29261e" class="outline-4">
|
||||
<h4 id="orga29261e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e3224a" class="outline-4">
|
||||
<h4 id="org4e3224a"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgbdb45bb" class="outline-4">
|
||||
<h4 id="orgbdb45bb"><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-orgbecd654" class="outline-4">
|
||||
<h4 id="orgbecd654"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org681b5fc" class="outline-4">
|
||||
<h4 id="org681b5fc"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga37b7be" class="outline-3">
|
||||
<h3 id="orga37b7be"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1451010" class="outline-3">
|
||||
<h3 id="org1451010"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4be7a25" class="outline-2">
|
||||
<h2 id="org4be7a25"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5bd117f" class="outline-2">
|
||||
<h2 id="org5bd117f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8bd5ca" class="outline-3">
|
||||
<h3 id="orgc8bd5ca"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgd767219" class="outline-3">
|
||||
<h3 id="orgd767219"><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-org6e8ce68" class="outline-4">
|
||||
<h4 id="org6e8ce68"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org691f0dd" class="outline-4">
|
||||
<h4 id="org691f0dd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a7bde5" class="outline-4">
|
||||
<h4 id="org4a7bde5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org397242c" class="outline-4">
|
||||
<h4 id="org397242c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6c9522d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbedd3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1eb874" class="outline-4">
|
||||
<h4 id="orgc1eb874"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1518796" class="outline-4">
|
||||
<h4 id="org1518796"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e789cd" class="outline-3">
|
||||
<h3 id="org4e789cd"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgf24f535" class="outline-3">
|
||||
<h3 id="orgf24f535"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga63afb3" class="outline-4">
|
||||
<h4 id="orga63afb3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9587d72" class="outline-4">
|
||||
<h4 id="org9587d72"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf0f71d" class="outline-4">
|
||||
<h4 id="orgdf0f71d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbe9cbf4" class="outline-4">
|
||||
<h4 id="orgbe9cbf4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgbfc9a56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e86bf2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c5f9b2" class="outline-4">
|
||||
<h4 id="org6c5f9b2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org53ccf7c" class="outline-4">
|
||||
<h4 id="org53ccf7c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1db8383" class="outline-3">
|
||||
<h3 id="org1db8383"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org08aea02" class="outline-3">
|
||||
<h3 id="org08aea02"><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-org5c28895" class="outline-4">
|
||||
<h4 id="org5c28895"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd0bfcf5" class="outline-4">
|
||||
<h4 id="orgd0bfcf5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf240b6" class="outline-4">
|
||||
<h4 id="orgdf240b6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org235581d" class="outline-4">
|
||||
<h4 id="org235581d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgf1404a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68a920f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97c57ba" class="outline-4">
|
||||
<h4 id="org97c57ba"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd6e1a90" class="outline-4">
|
||||
<h4 id="orgd6e1a90"><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">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23461c3" class="outline-3">
|
||||
<h3 id="org23461c3"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org2927c44" class="outline-3">
|
||||
<h3 id="org2927c44"><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
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dd1a06" class="outline-4">
|
||||
<h4 id="org6dd1a06"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2ca30ea" class="outline-4">
|
||||
<h4 id="org2ca30ea"><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>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86d7d56" class="outline-4">
|
||||
<h4 id="org86d7d56"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org334b524" class="outline-4">
|
||||
<h4 id="org334b524"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org822578d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4bd9288" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a4d956" class="outline-4">
|
||||
<h4 id="org6a4d956"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd1f5f4b" class="outline-4">
|
||||
<h4 id="orgd1f5f4b"><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];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e3cd0" class="outline-3">
|
||||
<h3 id="org18e3cd0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org4127e54" class="outline-3">
|
||||
<h3 id="org4127e54"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:15</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org476aaa4">-</a></li>
|
||||
<li><a href="#orgb8640a1">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc6116a9">2. Data structure in context</a></li>
|
||||
<li><a href="#org8f844d3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org04edeae">4. Get the error</a></li>
|
||||
<li><a href="#org0fd3c8f">5. Failing</a></li>
|
||||
<li><a href="#org21dd8ec">6. Last error</a>
|
||||
<li><a href="#org272b038">-</a></li>
|
||||
<li><a href="#org67f2bf5">1. Decoding errors</a></li>
|
||||
<li><a href="#orge6292a8">2. Data structure in context</a></li>
|
||||
<li><a href="#org465e745">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc44b443">4. Get the error</a></li>
|
||||
<li><a href="#org4ec1d93">5. Failing</a></li>
|
||||
<li><a href="#org4551b43">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org6077371">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6a20c02">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77b20b1">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgd0036f4">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org9761dcb">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgc8b60e7">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org476aaa4" class="outline-2">
|
||||
<h2 id="org476aaa4">-</h2>
|
||||
<div class="outline-text-2" id="text-org476aaa4">
|
||||
<div id="outline-container-org272b038" class="outline-2">
|
||||
<h2 id="org272b038">-</h2>
|
||||
<div class="outline-text-2" id="text-org272b038">
|
||||
<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="orgc4b1ee0"><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="org31036fd"><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="orgb412945" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa1607c" 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-orgb8640a1" class="outline-2">
|
||||
<h2 id="orgb8640a1"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org67f2bf5" class="outline-2">
|
||||
<h2 id="org67f2bf5"><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-orgc6116a9" class="outline-2">
|
||||
<h2 id="orgc6116a9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge6292a8" class="outline-2">
|
||||
<h2 id="orge6292a8"><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-org8f844d3" class="outline-2">
|
||||
<h2 id="org8f844d3"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org465e745" class="outline-2">
|
||||
<h2 id="org465e745"><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-org04edeae" class="outline-2">
|
||||
<h2 id="org04edeae"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgc44b443" class="outline-2">
|
||||
<h2 id="orgc44b443"><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-org0fd3c8f" class="outline-2">
|
||||
<h2 id="org0fd3c8f"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org4ec1d93" class="outline-2">
|
||||
<h2 id="org4ec1d93"><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-org21dd8ec" class="outline-2">
|
||||
<h2 id="org21dd8ec"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org4551b43" class="outline-2">
|
||||
<h2 id="org4551b43"><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-org6077371" class="outline-3">
|
||||
<h3 id="org6077371"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6a20c02" class="outline-3">
|
||||
<h3 id="org6a20c02"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77b20b1" class="outline-2">
|
||||
<h2 id="org77b20b1"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgd0036f4" class="outline-2">
|
||||
<h2 id="orgd0036f4"><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-org9761dcb" class="outline-3">
|
||||
<h3 id="org9761dcb"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgc8b60e7" class="outline-3">
|
||||
<h3 id="orgc8b60e7"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org08eef17">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org7cfdec0">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org9c4c6e4">1.1. Python</a></li>
|
||||
<li><a href="#orgdd3a84e">1.2. C</a></li>
|
||||
<li><a href="#org2807a12">1.3. Fortran</a></li>
|
||||
<li><a href="#org69dde0e">1.1. Python</a></li>
|
||||
<li><a href="#org6526352">1.2. C</a></li>
|
||||
<li><a href="#org49f41eb">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbaefaf1">2. Fortran</a>
|
||||
<li><a href="#orga3b247c">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org46e35b0">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgcefdd97">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org127b195">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0cc2f74">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08eef17" class="outline-2">
|
||||
<h2 id="org08eef17"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org7cfdec0" class="outline-2">
|
||||
<h2 id="org7cfdec0"><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-org9c4c6e4" class="outline-3">
|
||||
<h3 id="org9c4c6e4"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org69dde0e" class="outline-3">
|
||||
<h3 id="org69dde0e"><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-orgdd3a84e" class="outline-3">
|
||||
<h3 id="orgdd3a84e"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org6526352" class="outline-3">
|
||||
<h3 id="org6526352"><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-org2807a12" class="outline-3">
|
||||
<h3 id="org2807a12"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org49f41eb" class="outline-3">
|
||||
<h3 id="org49f41eb"><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-orgbaefaf1" class="outline-2">
|
||||
<h2 id="orgbaefaf1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orga3b247c" class="outline-2">
|
||||
<h2 id="orga3b247c"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org46e35b0" class="outline-3">
|
||||
<h3 id="org46e35b0"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org127b195" class="outline-3">
|
||||
<h3 id="org127b195"><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="org570b877"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org45a2866"><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-orgcefdd97" class="outline-3">
|
||||
<h3 id="orgcefdd97"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org0cc2f74" class="outline-3">
|
||||
<h3 id="org0cc2f74"><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: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#orga363e71">1. Context</a>
|
||||
<li><a href="#org706321f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org47a785a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaea9944">1.2. Access functions</a></li>
|
||||
<li><a href="#org243f59c">1.1. Data structure</a></li>
|
||||
<li><a href="#org141445d">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f1998f">2. Computation</a>
|
||||
<li><a href="#org3c34c42">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8b34474">2.1. Kinetic energy</a>
|
||||
<li><a href="#org48a5064">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3e6de52">2.1.1. Get</a></li>
|
||||
<li><a href="#org2c3f0bf">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf011410">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1a3c43e">2.1.4. Test</a></li>
|
||||
<li><a href="#orgcab55d8">2.1.1. Get</a></li>
|
||||
<li><a href="#org52fb95b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgba5caa4">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgdfbcf2a">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2b0768">2.2. Potential energy</a>
|
||||
<li><a href="#orge5d2117">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2a38d5d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd69f46e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8b620a9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org3de92ce">2.2.4. Test</a></li>
|
||||
<li><a href="#orgfdb7036">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf99bd0b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org33c8894">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9aacdc7">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga44944d">2.3. Local energy</a>
|
||||
<li><a href="#org9b5f909">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7fa657e">2.3.1. Get</a></li>
|
||||
<li><a href="#org0149494">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcace41e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6822b81">2.3.4. Test</a></li>
|
||||
<li><a href="#org02e557f">2.3.1. Get</a></li>
|
||||
<li><a href="#org9122976">2.3.2. Provide</a></li>
|
||||
<li><a href="#org00cd194">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orga5e5664">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42c31e8">2.4. Drift vector</a>
|
||||
<li><a href="#org6ebf923">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org8fea8f4">2.4.1. Get</a></li>
|
||||
<li><a href="#org470fe94">2.4.2. Provide</a></li>
|
||||
<li><a href="#org50234e0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbce238e">2.4.4. Test</a></li>
|
||||
<li><a href="#org9a7e23d">2.4.1. Get</a></li>
|
||||
<li><a href="#org74e7958">2.4.2. Provide</a></li>
|
||||
<li><a href="#org3aadaf7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge92b487">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-orga363e71" class="outline-2">
|
||||
<h2 id="orga363e71"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org706321f" class="outline-2">
|
||||
<h2 id="org706321f"><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-org47a785a" class="outline-3">
|
||||
<h3 id="org47a785a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org243f59c" class="outline-3">
|
||||
<h3 id="org243f59c"><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-orgaea9944" class="outline-3">
|
||||
<h3 id="orgaea9944"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org141445d" class="outline-3">
|
||||
<h3 id="org141445d"><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-org6f1998f" class="outline-2">
|
||||
<h2 id="org6f1998f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3c34c42" class="outline-2">
|
||||
<h2 id="org3c34c42"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8b34474" class="outline-3">
|
||||
<h3 id="org8b34474"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org48a5064" class="outline-3">
|
||||
<h3 id="org48a5064"><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-org3e6de52" class="outline-4">
|
||||
<h4 id="org3e6de52"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcab55d8" class="outline-4">
|
||||
<h4 id="orgcab55d8"><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-org2c3f0bf" class="outline-4">
|
||||
<h4 id="org2c3f0bf"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org52fb95b" class="outline-4">
|
||||
<h4 id="org52fb95b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf011410" class="outline-4">
|
||||
<h4 id="orgf011410"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgba5caa4" class="outline-4">
|
||||
<h4 id="orgba5caa4"><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="org1057051" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4bf000" 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-org1a3c43e" class="outline-4">
|
||||
<h4 id="org1a3c43e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgdfbcf2a" class="outline-4">
|
||||
<h4 id="orgdfbcf2a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge2b0768" class="outline-3">
|
||||
<h3 id="orge2b0768"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orge5d2117" class="outline-3">
|
||||
<h3 id="orge5d2117"><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-org2a38d5d" class="outline-4">
|
||||
<h4 id="org2a38d5d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfdb7036" class="outline-4">
|
||||
<h4 id="orgfdb7036"><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-orgd69f46e" class="outline-4">
|
||||
<h4 id="orgd69f46e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf99bd0b" class="outline-4">
|
||||
<h4 id="orgf99bd0b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b620a9" class="outline-4">
|
||||
<h4 id="org8b620a9"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org33c8894" class="outline-4">
|
||||
<h4 id="org33c8894"><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="org996fc5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32b0145" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3de92ce" class="outline-4">
|
||||
<h4 id="org3de92ce"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org9aacdc7" class="outline-4">
|
||||
<h4 id="org9aacdc7"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga44944d" class="outline-3">
|
||||
<h3 id="orga44944d"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org9b5f909" class="outline-3">
|
||||
<h3 id="org9b5f909"><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-org7fa657e" class="outline-4">
|
||||
<h4 id="org7fa657e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org02e557f" class="outline-4">
|
||||
<h4 id="org02e557f"><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-org0149494" class="outline-4">
|
||||
<h4 id="org0149494"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org9122976" class="outline-4">
|
||||
<h4 id="org9122976"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcace41e" class="outline-4">
|
||||
<h4 id="orgcace41e"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org00cd194" class="outline-4">
|
||||
<h4 id="org00cd194"><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="org014090d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf501ce4" 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-org6822b81" class="outline-4">
|
||||
<h4 id="org6822b81"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orga5e5664" class="outline-4">
|
||||
<h4 id="orga5e5664"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org42c31e8" class="outline-3">
|
||||
<h3 id="org42c31e8"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6ebf923" class="outline-3">
|
||||
<h3 id="org6ebf923"><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-org8fea8f4" class="outline-4">
|
||||
<h4 id="org8fea8f4"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9a7e23d" class="outline-4">
|
||||
<h4 id="org9a7e23d"><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-org470fe94" class="outline-4">
|
||||
<h4 id="org470fe94"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org74e7958" class="outline-4">
|
||||
<h4 id="org74e7958"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50234e0" class="outline-4">
|
||||
<h4 id="org50234e0"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org3aadaf7" class="outline-4">
|
||||
<h4 id="org3aadaf7"><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="org332f6a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02b8a1c" 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-orgbce238e" class="outline-4">
|
||||
<h4 id="orgbce238e"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge92b487" class="outline-4">
|
||||
<h4 id="orge92b487"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org2591a3c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1519834">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf36ebc7">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org8ce3eb3">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgf92251b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1dbc17b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org56c0bb2">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1c4eb77">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2591a3c" class="outline-2">
|
||||
<h2 id="org2591a3c"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgf92251b" class="outline-2">
|
||||
<h2 id="orgf92251b"><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-org1519834" class="outline-2">
|
||||
<h2 id="org1519834"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org1dbc17b" class="outline-2">
|
||||
<h2 id="org1dbc17b"><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-orgf36ebc7" class="outline-2">
|
||||
<h2 id="orgf36ebc7"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org56c0bb2" class="outline-2">
|
||||
<h2 id="org56c0bb2"><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
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8ce3eb3" class="outline-2">
|
||||
<h2 id="org8ce3eb3"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org1c4eb77" class="outline-2">
|
||||
<h2 id="org1c4eb77"><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
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org402d018">1. Context</a>
|
||||
<li><a href="#org68d609c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgda7686c">1.1. Data structure</a></li>
|
||||
<li><a href="#orga32fb08">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org388438c">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc0767ae">1.4. Access functions</a>
|
||||
<li><a href="#org4d301f5">1.1. Data structure</a></li>
|
||||
<li><a href="#org43050aa">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4cfacb8">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org6f4b36c">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb02e523">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org5b89d2b">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29e1417">1.5. Update</a>
|
||||
<li><a href="#orgcb17beb">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org84d1348">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org122c384">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d90c05">2. Computation</a>
|
||||
<li><a href="#orgd681197">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2f217df">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org22986da">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org543b08f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orge9ec1e9">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1c0fe94">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbef5add">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga9e29df">2.2.3. Compute</a></li>
|
||||
<li><a href="#org1091349">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org68bf144">2.2.1. Get</a></li>
|
||||
<li><a href="#org7db467b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org754fbc2">2.2.3. Compute</a></li>
|
||||
<li><a href="#org6e5eebc">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1739f7a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org00ed8d7">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org664cc39">2.3.1. Get</a></li>
|
||||
<li><a href="#org0e53ede">2.3.2. Provide</a></li>
|
||||
<li><a href="#org412a177">2.3.3. Compute</a></li>
|
||||
<li><a href="#org13eebfc">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org4059454">2.3.1. Get</a></li>
|
||||
<li><a href="#org31cfbf3">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga9413a4">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgc26546d">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca052a3">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgf6c543a">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org861f71d">2.4.1. Compute</a></li>
|
||||
<li><a href="#org7cc96a0">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org227cb83">2.4.1. Compute</a></li>
|
||||
<li><a href="#org9f9f0f4">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a4a903">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org9f887a7">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd47e0f4">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb25c2ce">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org3c38cfb">2.5.1. Compute</a></li>
|
||||
<li><a href="#org68da7a9">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4a18a0">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org598367b">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0fe6f19">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org191ea93">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org910f745">2.7. Test</a></li>
|
||||
<li><a href="#org39c022c">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org402d018" class="outline-2">
|
||||
<h2 id="org402d018"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org68d609c" class="outline-2">
|
||||
<h2 id="org68d609c"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda7686c" class="outline-3">
|
||||
<h3 id="orgda7686c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4d301f5" class="outline-3">
|
||||
<h3 id="org4d301f5"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga32fb08" class="outline-3">
|
||||
<h3 id="orga32fb08"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org43050aa" class="outline-3">
|
||||
<h3 id="org43050aa"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org388438c" class="outline-3">
|
||||
<h3 id="org388438c"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org4cfacb8" class="outline-3">
|
||||
<h3 id="org4cfacb8"><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
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0767ae" class="outline-3">
|
||||
<h3 id="orgc0767ae"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org6f4b36c" class="outline-3">
|
||||
<h3 id="org6f4b36c"><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
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb02e523" class="outline-4">
|
||||
<h4 id="orgb02e523"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org5b89d2b" class="outline-4">
|
||||
<h4 id="org5b89d2b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e1417" class="outline-3">
|
||||
<h3 id="org29e1417"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgcb17beb" class="outline-3">
|
||||
<h3 id="orgcb17beb"><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
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84d1348" class="outline-4">
|
||||
<h4 id="org84d1348"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org122c384" class="outline-4">
|
||||
<h4 id="org122c384"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d90c05" class="outline-2">
|
||||
<h2 id="org7d90c05"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd681197" class="outline-2">
|
||||
<h2 id="orgd681197"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2f217df" class="outline-3">
|
||||
<h3 id="org2f217df"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org543b08f" class="outline-3">
|
||||
<h3 id="org543b08f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org22986da" class="outline-3">
|
||||
<h3 id="org22986da"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orge9ec1e9" class="outline-3">
|
||||
<h3 id="orge9ec1e9"><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-org1c0fe94" class="outline-4">
|
||||
<h4 id="org1c0fe94"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org68bf144" class="outline-4">
|
||||
<h4 id="org68bf144"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbef5add" class="outline-4">
|
||||
<h4 id="orgbef5add"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7db467b" class="outline-4">
|
||||
<h4 id="org7db467b"><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>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9e29df" class="outline-4">
|
||||
<h4 id="orga9e29df"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org754fbc2" class="outline-4">
|
||||
<h4 id="org754fbc2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8a14a51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7df319c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1091349" class="outline-4">
|
||||
<h4 id="org1091349"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org6e5eebc" class="outline-4">
|
||||
<h4 id="org6e5eebc"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1739f7a" class="outline-3">
|
||||
<h3 id="org1739f7a"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org00ed8d7" class="outline-3">
|
||||
<h3 id="org00ed8d7"><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-org664cc39" class="outline-4">
|
||||
<h4 id="org664cc39"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4059454" class="outline-4">
|
||||
<h4 id="org4059454"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e53ede" class="outline-4">
|
||||
<h4 id="org0e53ede"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org31cfbf3" class="outline-4">
|
||||
<h4 id="org31cfbf3"><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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org412a177" class="outline-4">
|
||||
<h4 id="org412a177"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orga9413a4" class="outline-4">
|
||||
<h4 id="orga9413a4"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org3754e21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org47aabef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13eebfc" class="outline-4">
|
||||
<h4 id="org13eebfc"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgc26546d" class="outline-4">
|
||||
<h4 id="orgc26546d"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca052a3" class="outline-3">
|
||||
<h3 id="orgca052a3"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgf6c543a" class="outline-3">
|
||||
<h3 id="orgf6c543a"><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-org861f71d" class="outline-4">
|
||||
<h4 id="org861f71d"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org227cb83" class="outline-4">
|
||||
<h4 id="org227cb83"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org83a30d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57c2d30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cc96a0" class="outline-4">
|
||||
<h4 id="org7cc96a0"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org9f9f0f4" class="outline-4">
|
||||
<h4 id="org9f9f0f4"><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
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a4a903" class="outline-3">
|
||||
<h3 id="org1a4a903"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org9f887a7" class="outline-3">
|
||||
<h3 id="org9f887a7"><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-orgd47e0f4" class="outline-4">
|
||||
<h4 id="orgd47e0f4"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org3c38cfb" class="outline-4">
|
||||
<h4 id="org3c38cfb"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgd4ec310" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb915e35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb25c2ce" class="outline-4">
|
||||
<h4 id="orgb25c2ce"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org68da7a9" class="outline-4">
|
||||
<h4 id="org68da7a9"><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
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a18a0" class="outline-3">
|
||||
<h3 id="orgd4a18a0"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org598367b" class="outline-3">
|
||||
<h3 id="org598367b"><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
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe6f19" class="outline-4">
|
||||
<h4 id="org0fe6f19"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org191ea93" class="outline-4">
|
||||
<h4 id="org191ea93"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org910f745" class="outline-3">
|
||||
<h3 id="org910f745"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org39c022c" class="outline-3">
|
||||
<h3 id="org39c022c"><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: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#orgfc02121">1. Context</a>
|
||||
<li><a href="#orgc2c6462">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orged233c9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc9310e1">1.2. Access functions</a></li>
|
||||
<li><a href="#org3b7a754">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgeb6c343">1.4. Test</a></li>
|
||||
<li><a href="#org2fb531a">1.1. Data structure</a></li>
|
||||
<li><a href="#org95aa808">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb1be431">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2870799">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb08e655">2. Computation</a>
|
||||
<li><a href="#org8e10f80">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge5aa540">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc961e08">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3f3cae">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ba4ac0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8611164">2.1.3. Test</a></li>
|
||||
<li><a href="#org2a414e8">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd9ed1cd">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge861151">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c30019">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org3cad211">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc787d8">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a84c9b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5f9a767">2.2.3. Test</a></li>
|
||||
<li><a href="#org1fb87e7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbfc3999">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb5459df">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-orgfc02121" class="outline-2">
|
||||
<h2 id="orgfc02121"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc2c6462" class="outline-2">
|
||||
<h2 id="orgc2c6462"><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-orged233c9" class="outline-3">
|
||||
<h3 id="orged233c9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2fb531a" class="outline-3">
|
||||
<h3 id="org2fb531a"><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-orgc9310e1" class="outline-3">
|
||||
<h3 id="orgc9310e1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org95aa808" class="outline-3">
|
||||
<h3 id="org95aa808"><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-org3b7a754" class="outline-3">
|
||||
<h3 id="org3b7a754"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb1be431" class="outline-3">
|
||||
<h3 id="orgb1be431"><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-orgeb6c343" class="outline-3">
|
||||
<h3 id="orgeb6c343"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2870799" class="outline-3">
|
||||
<h3 id="org2870799"><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-orgb08e655" class="outline-2">
|
||||
<h2 id="orgb08e655"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8e10f80" class="outline-2">
|
||||
<h2 id="org8e10f80"><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-orge5aa540" class="outline-3">
|
||||
<h3 id="orge5aa540"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc961e08" class="outline-3">
|
||||
<h3 id="orgc961e08"><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-orgd3f3cae" class="outline-4">
|
||||
<h4 id="orgd3f3cae"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2a414e8" class="outline-4">
|
||||
<h4 id="org2a414e8"><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-org2ba4ac0" class="outline-4">
|
||||
<h4 id="org2ba4ac0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd9ed1cd" class="outline-4">
|
||||
<h4 id="orgd9ed1cd"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgca90bd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b0d7d0" 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-org8611164" class="outline-4">
|
||||
<h4 id="org8611164"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge861151" class="outline-4">
|
||||
<h4 id="orge861151"><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-org3c30019" class="outline-3">
|
||||
<h3 id="org3c30019"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org3cad211" class="outline-3">
|
||||
<h3 id="org3cad211"><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-orgdc787d8" class="outline-4">
|
||||
<h4 id="orgdc787d8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1fb87e7" class="outline-4">
|
||||
<h4 id="org1fb87e7"><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-org1a84c9b" class="outline-4">
|
||||
<h4 id="org1a84c9b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbfc3999" class="outline-4">
|
||||
<h4 id="orgbfc3999"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5abdb56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd55758" 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-org5f9a767" class="outline-4">
|
||||
<h4 id="org5f9a767"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb5459df" class="outline-4">
|
||||
<h4 id="orgb5459df"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4747e77">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcd77e71">2. Precision</a></li>
|
||||
<li><a href="#org4e97ea8">3. Range</a></li>
|
||||
<li><a href="#org744afa4">4. Helper functions</a></li>
|
||||
<li><a href="#org171b99a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org63277aa">2. Precision</a></li>
|
||||
<li><a href="#orge4abe36">3. Range</a></li>
|
||||
<li><a href="#org6e5f613">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4747e77" class="outline-2">
|
||||
<h2 id="org4747e77"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org171b99a" class="outline-2">
|
||||
<h2 id="org171b99a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgb1a4f45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78bca6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd77e71" class="outline-2">
|
||||
<h2 id="orgcd77e71"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org63277aa" class="outline-2">
|
||||
<h2 id="org63277aa"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e97ea8" class="outline-2">
|
||||
<h2 id="org4e97ea8"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orge4abe36" class="outline-2">
|
||||
<h2 id="orge4abe36"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org744afa4" class="outline-2">
|
||||
<h2 id="org744afa4"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org6e5f613" class="outline-2">
|
||||
<h2 id="org6e5f613"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org0b067ed">1. Context</a>
|
||||
<li><a href="#org7bed420">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0041222">1.1. Data structure</a></li>
|
||||
<li><a href="#org5db96b8">1.2. Access functions</a>
|
||||
<li><a href="#orgc5185b7">1.1. Data structure</a></li>
|
||||
<li><a href="#org31238c7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7bb39fa">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org1cb5854">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgc4b4ab1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5b40149">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org940322b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org303a941">1.4. Test</a></li>
|
||||
<li><a href="#org98a906d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org36752bb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b067ed" class="outline-2">
|
||||
<h2 id="org0b067ed"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7bed420" class="outline-2">
|
||||
<h2 id="org7bed420"><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-org0041222" class="outline-3">
|
||||
<h3 id="org0041222"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc5185b7" class="outline-3">
|
||||
<h3 id="orgc5185b7"><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-org5db96b8" class="outline-3">
|
||||
<h3 id="org5db96b8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org31238c7" class="outline-3">
|
||||
<h3 id="org31238c7"><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-org7bb39fa" class="outline-4">
|
||||
<h4 id="org7bb39fa"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgc4b4ab1" class="outline-4">
|
||||
<h4 id="orgc4b4ab1"><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-org1cb5854" class="outline-4">
|
||||
<h4 id="org1cb5854"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org5b40149" class="outline-4">
|
||||
<h4 id="org5b40149"><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-org940322b" class="outline-3">
|
||||
<h3 id="org940322b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org98a906d" class="outline-3">
|
||||
<h3 id="org98a906d"><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-org303a941" class="outline-3">
|
||||
<h3 id="org303a941"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org36752bb" class="outline-3">
|
||||
<h3 id="org36752bb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:15 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org90cbb91">1. Headers</a></li>
|
||||
<li><a href="#orga4bc597">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orga0851fb">1. Headers</a></li>
|
||||
<li><a href="#orgd1ac22b">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org079e8cb">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgf6c8b08">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfc5635f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org1ca843d">2.1.2. API</a></li>
|
||||
<li><a href="#org480c0b5">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb29b165">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org24010a0">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org0811670">2.1.2. API</a></li>
|
||||
<li><a href="#orga32bc06">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb2467ed">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org593d380">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org72cc75b">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7aa8a3e">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0663894">2.1.6. C sources</a></li>
|
||||
<li><a href="#orga5efdba">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org92dea00">2.1.8. Performance</a></li>
|
||||
<li><a href="#org8338b7c">2.1.9. Tests</a></li>
|
||||
<li><a href="#org0299009">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org216cc66">2.1.6. C sources</a></li>
|
||||
<li><a href="#org721f56d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgef6dfe4">2.1.8. Performance</a></li>
|
||||
<li><a href="#org43ca896">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19e6b7b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orga03960e">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org6d901b7">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org1f6cfb2">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c5eaf5">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org0e58581">3.1.2. API</a></li>
|
||||
<li><a href="#org5c65f1e">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb6803bd">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org9dab718">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org51e6dbc">3.1.2. API</a></li>
|
||||
<li><a href="#org2b3f1c3">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgdc8d43f">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org30a4074">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org50b1ef5">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb6261c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc50f818">3.1.6. C sources</a></li>
|
||||
<li><a href="#org9a7b717">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org56ffa67">3.1.8. Performance</a></li>
|
||||
<li><a href="#org90f3443">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7944060">3.1.6. C sources</a></li>
|
||||
<li><a href="#org4e1ec7f">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0ec7d1f">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60cefe0">4. Woodbury 2x2</a>
|
||||
<li><a href="#org544b335">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgddc530f">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgac3140d">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org531ba7d">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org7493bd7">4.1.2. API</a></li>
|
||||
<li><a href="#org2600c35">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org0333bff">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org96d4a9b">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orga5f72ce">4.1.2. API</a></li>
|
||||
<li><a href="#org05bc9c7">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1cef118">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1b9a745">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgb30f28b">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3721ff2">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb75d00e">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgfb82f6d">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd580829">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgbf52f84">4.1.9. Tests</a></li>
|
||||
<li><a href="#orge5ea3ec">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb69047c">4.1.6. C sources</a></li>
|
||||
<li><a href="#org25e4aaa">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9b2a32e">4.1.8. Performance</a></li>
|
||||
<li><a href="#org2a97ce9">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23f6d15">5. Woodbury 3x3</a>
|
||||
<li><a href="#org7a584d2">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org51f4687">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org2898773">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org154b819">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf67d3ef">5.1.2. API</a></li>
|
||||
<li><a href="#org78c6357">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org0a49279">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0050f47">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org0b12ac9">5.1.2. API</a></li>
|
||||
<li><a href="#orga79c270">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org2438882">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org73a4ab3">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org19a5881">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6defb50">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7db0a9d">5.1.6. C sources</a></li>
|
||||
<li><a href="#org42bfd76">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3c4ca5e">5.1.8. Performance</a></li>
|
||||
<li><a href="#org1fcaa14">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgebe7741">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6e07237">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgc6ed96a">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga20ba4b">5.1.8. Performance</a></li>
|
||||
<li><a href="#org0210420">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fccbcf">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgceb9c06">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org9ca687f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgca8044e">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf5ae5f2">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org2b60405">6.1.2. API</a></li>
|
||||
<li><a href="#orgbb3453c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org6689d0d">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgcd5d388">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org77f716e">6.1.2. API</a></li>
|
||||
<li><a href="#orgcad079c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org2a85362">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org317b4ca">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org4a477fa">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge06052a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd4771ea">6.1.6. C source</a></li>
|
||||
<li><a href="#orgb809419">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5d4cc81">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org5863f47">6.1.9. Test</a></li>
|
||||
<li><a href="#org1554951">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3ab33ce">6.1.6. C source</a></li>
|
||||
<li><a href="#org62ed417">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org10d64df">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org10030f9">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd99c5a0">7. End of files</a></li>
|
||||
<li><a href="#org06a9450">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90cbb91" class="outline-2">
|
||||
<h2 id="org90cbb91"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orga0851fb" class="outline-2">
|
||||
<h2 id="orga0851fb"><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-orga4bc597" class="outline-2">
|
||||
<h2 id="orga4bc597"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd1ac22b" class="outline-2">
|
||||
<h2 id="orgd1ac22b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org079e8cb" class="outline-3">
|
||||
<h3 id="org079e8cb"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgf6c8b08" class="outline-3">
|
||||
<h3 id="orgf6c8b08"><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-orgfc5635f" class="outline-4">
|
||||
<h4 id="orgfc5635f"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org24010a0" class="outline-4">
|
||||
<h4 id="org24010a0"><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-org1ca843d" class="outline-4">
|
||||
<h4 id="org1ca843d"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org0811670" class="outline-4">
|
||||
<h4 id="org0811670"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org86b9735" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac22910" 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-org480c0b5" class="outline-4">
|
||||
<h4 id="org480c0b5"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga32bc06" class="outline-4">
|
||||
<h4 id="orga32bc06"><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-orgb29b165" class="outline-4">
|
||||
<h4 id="orgb29b165"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb2467ed" class="outline-4">
|
||||
<h4 id="orgb2467ed"><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-org593d380" class="outline-5">
|
||||
<h5 id="org593d380"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org72cc75b" class="outline-5">
|
||||
<h5 id="org72cc75b"><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-org7aa8a3e" class="outline-4">
|
||||
<h4 id="org7aa8a3e"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org0299009" class="outline-4">
|
||||
<h4 id="org0299009"><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-org0663894" class="outline-4">
|
||||
<h4 id="org0663894"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org216cc66" class="outline-4">
|
||||
<h4 id="org216cc66"><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.
|
||||
@ -921,7 +921,7 @@ 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="org296abd7"><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="org6a60332"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -997,7 +997,7 @@ 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="orgb643f03"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org88597d9"><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>
|
||||
@ -1081,7 +1081,7 @@ 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="org5031c34"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org985a2dc"><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>
|
||||
@ -2721,14 +2721,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5efdba" class="outline-4">
|
||||
<h4 id="orga5efdba"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org721f56d" class="outline-4">
|
||||
<h4 id="org721f56d"><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-org92dea00" class="outline-4">
|
||||
<h4 id="org92dea00"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgef6dfe4" class="outline-4">
|
||||
<h4 id="orgef6dfe4"><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
|
||||
@ -2737,8 +2737,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8338b7c" class="outline-4">
|
||||
<h4 id="org8338b7c"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org43ca896" class="outline-4">
|
||||
<h4 id="org43ca896"><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
|
||||
@ -2806,17 +2806,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org19e6b7b" class="outline-2">
|
||||
<h2 id="org19e6b7b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orga03960e" class="outline-2">
|
||||
<h2 id="orga03960e"><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-org6d901b7" class="outline-3">
|
||||
<h3 id="org6d901b7"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org1f6cfb2" class="outline-3">
|
||||
<h3 id="org1f6cfb2"><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-org1c5eaf5" class="outline-4">
|
||||
<h4 id="org1c5eaf5"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org9dab718" class="outline-4">
|
||||
<h4 id="org9dab718"><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.
|
||||
@ -2844,10 +2844,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e58581" class="outline-4">
|
||||
<h4 id="org0e58581"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org51e6dbc" class="outline-4">
|
||||
<h4 id="org51e6dbc"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org188610b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org943462c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2956,8 +2956,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c65f1e" class="outline-4">
|
||||
<h4 id="org5c65f1e"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2b3f1c3" class="outline-4">
|
||||
<h4 id="org2b3f1c3"><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>
|
||||
@ -2974,8 +2974,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6803bd" class="outline-4">
|
||||
<h4 id="orgb6803bd"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgdc8d43f" class="outline-4">
|
||||
<h4 id="orgdc8d43f"><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
|
||||
@ -3091,8 +3091,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30a4074" class="outline-5">
|
||||
<h5 id="org30a4074"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org50b1ef5" class="outline-5">
|
||||
<h5 id="org50b1ef5"><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
|
||||
@ -3105,8 +3105,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb6261c" class="outline-4">
|
||||
<h4 id="orgbb6261c"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org90f3443" class="outline-4">
|
||||
<h4 id="org90f3443"><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> (
|
||||
@ -3161,8 +3161,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc50f818" class="outline-4">
|
||||
<h4 id="orgc50f818"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org7944060" class="outline-4">
|
||||
<h4 id="org7944060"><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>(
|
||||
@ -3251,7 +3251,7 @@ 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="org4cbb9dd"><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="org2c2eed3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3335,7 +3335,7 @@ 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="orgc706f99"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb70712d"><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>
|
||||
@ -3427,7 +3427,7 @@ 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="org0f00095"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org55717f9"><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>
|
||||
@ -5416,14 +5416,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a7b717" class="outline-4">
|
||||
<h4 id="org9a7b717"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4e1ec7f" class="outline-4">
|
||||
<h4 id="org4e1ec7f"><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-org56ffa67" class="outline-4">
|
||||
<h4 id="org56ffa67"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org0ec7d1f" class="outline-4">
|
||||
<h4 id="org0ec7d1f"><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
|
||||
@ -5435,17 +5435,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org60cefe0" class="outline-2">
|
||||
<h2 id="org60cefe0"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org544b335" class="outline-2">
|
||||
<h2 id="org544b335"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgddc530f" class="outline-3">
|
||||
<h3 id="orgddc530f"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgac3140d" class="outline-3">
|
||||
<h3 id="orgac3140d"><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-org531ba7d" class="outline-4">
|
||||
<h4 id="org531ba7d"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org96d4a9b" class="outline-4">
|
||||
<h4 id="org96d4a9b"><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
|
||||
@ -5469,10 +5469,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7493bd7" class="outline-4">
|
||||
<h4 id="org7493bd7"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orga5f72ce" class="outline-4">
|
||||
<h4 id="orga5f72ce"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org11135dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org400e198" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5553,8 +5553,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2600c35" class="outline-4">
|
||||
<h4 id="org2600c35"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org05bc9c7" class="outline-4">
|
||||
<h4 id="org05bc9c7"><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>
|
||||
@ -5568,8 +5568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0333bff" class="outline-4">
|
||||
<h4 id="org0333bff"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1cef118" class="outline-4">
|
||||
<h4 id="org1cef118"><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
|
||||
@ -5705,8 +5705,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b9a745" class="outline-5">
|
||||
<h5 id="org1b9a745"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgb30f28b" class="outline-5">
|
||||
<h5 id="orgb30f28b"><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
|
||||
@ -5719,8 +5719,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3721ff2" class="outline-4">
|
||||
<h4 id="org3721ff2"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge5ea3ec" class="outline-4">
|
||||
<h4 id="orge5ea3ec"><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> (
|
||||
@ -5763,8 +5763,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb75d00e" class="outline-4">
|
||||
<h4 id="orgb75d00e"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb69047c" class="outline-4">
|
||||
<h4 id="orgb69047c"><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>,
|
||||
@ -5854,7 +5854,7 @@ 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="org3fa5a63"><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="org74b4afe"><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: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7804,14 +7804,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb82f6d" class="outline-4">
|
||||
<h4 id="orgfb82f6d"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org25e4aaa" class="outline-4">
|
||||
<h4 id="org25e4aaa"><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-orgd580829" class="outline-4">
|
||||
<h4 id="orgd580829"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9b2a32e" class="outline-4">
|
||||
<h4 id="org9b2a32e"><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
|
||||
@ -7820,8 +7820,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf52f84" class="outline-4">
|
||||
<h4 id="orgbf52f84"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org2a97ce9" class="outline-4">
|
||||
<h4 id="org2a97ce9"><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>);
|
||||
@ -7858,17 +7858,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org23f6d15" class="outline-2">
|
||||
<h2 id="org23f6d15"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org7a584d2" class="outline-2">
|
||||
<h2 id="org7a584d2"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org51f4687" class="outline-3">
|
||||
<h3 id="org51f4687"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org2898773" class="outline-3">
|
||||
<h3 id="org2898773"><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-org154b819" class="outline-4">
|
||||
<h4 id="org154b819"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0050f47" class="outline-4">
|
||||
<h4 id="org0050f47"><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
|
||||
@ -7892,10 +7892,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf67d3ef" class="outline-4">
|
||||
<h4 id="orgf67d3ef"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org0b12ac9" class="outline-4">
|
||||
<h4 id="org0b12ac9"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org13c1279" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5845d14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7976,8 +7976,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78c6357" class="outline-4">
|
||||
<h4 id="org78c6357"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga79c270" class="outline-4">
|
||||
<h4 id="orga79c270"><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>
|
||||
@ -7991,8 +7991,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a49279" class="outline-4">
|
||||
<h4 id="org0a49279"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2438882" class="outline-4">
|
||||
<h4 id="org2438882"><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
|
||||
@ -8137,8 +8137,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73a4ab3" class="outline-5">
|
||||
<h5 id="org73a4ab3"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org19a5881" class="outline-5">
|
||||
<h5 id="org19a5881"><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
|
||||
@ -8151,8 +8151,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6defb50" class="outline-4">
|
||||
<h4 id="org6defb50"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgebe7741" class="outline-4">
|
||||
<h4 id="orgebe7741"><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> (
|
||||
@ -8195,8 +8195,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7db0a9d" class="outline-4">
|
||||
<h4 id="org7db0a9d"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6e07237" class="outline-4">
|
||||
<h4 id="org6e07237"><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>,
|
||||
@ -8306,7 +8306,7 @@ 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="orgf218c80"><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="org1033b81"><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: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10676,14 +10676,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42bfd76" class="outline-4">
|
||||
<h4 id="org42bfd76"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc6ed96a" class="outline-4">
|
||||
<h4 id="orgc6ed96a"><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-org3c4ca5e" class="outline-4">
|
||||
<h4 id="org3c4ca5e"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga20ba4b" class="outline-4">
|
||||
<h4 id="orga20ba4b"><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
|
||||
@ -10692,8 +10692,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fcaa14" class="outline-4">
|
||||
<h4 id="org1fcaa14"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org0210420" class="outline-4">
|
||||
<h4 id="org0210420"><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>);
|
||||
@ -10730,17 +10730,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3fccbcf" class="outline-2">
|
||||
<h2 id="org3fccbcf"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgceb9c06" class="outline-2">
|
||||
<h2 id="orgceb9c06"><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-org9ca687f" class="outline-3">
|
||||
<h3 id="org9ca687f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgca8044e" class="outline-3">
|
||||
<h3 id="orgca8044e"><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-orgf5ae5f2" class="outline-4">
|
||||
<h4 id="orgf5ae5f2"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgcd5d388" class="outline-4">
|
||||
<h4 id="orgcd5d388"><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
|
||||
@ -10764,10 +10764,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b60405" class="outline-4">
|
||||
<h4 id="org2b60405"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org77f716e" class="outline-4">
|
||||
<h4 id="org77f716e"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org6eda522" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1acdcd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10855,8 +10855,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3453c" class="outline-4">
|
||||
<h4 id="orgbb3453c"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcad079c" class="outline-4">
|
||||
<h4 id="orgcad079c"><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>
|
||||
@ -10871,8 +10871,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6689d0d" class="outline-4">
|
||||
<h4 id="org6689d0d"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2a85362" class="outline-4">
|
||||
<h4 id="org2a85362"><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
|
||||
@ -10951,8 +10951,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org317b4ca" class="outline-5">
|
||||
<h5 id="org317b4ca"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org4a477fa" class="outline-5">
|
||||
<h5 id="org4a477fa"><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
|
||||
@ -10965,8 +10965,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge06052a" class="outline-4">
|
||||
<h4 id="orge06052a"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1554951" class="outline-4">
|
||||
<h4 id="org1554951"><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> (
|
||||
@ -11012,11 +11012,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4771ea" class="outline-4">
|
||||
<h4 id="orgd4771ea"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org3ab33ce" class="outline-4">
|
||||
<h4 id="org3ab33ce"><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="org61af4e5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org858b6c4"><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>
|
||||
@ -11420,14 +11420,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb809419" class="outline-4">
|
||||
<h4 id="orgb809419"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org62ed417" class="outline-4">
|
||||
<h4 id="org62ed417"><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-org5d4cc81" class="outline-4">
|
||||
<h4 id="org5d4cc81"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org10d64df" class="outline-4">
|
||||
<h4 id="org10d64df"><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.
|
||||
@ -11435,8 +11435,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5863f47" class="outline-4">
|
||||
<h4 id="org5863f47"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org10030f9" class="outline-4">
|
||||
<h4 id="org10030f9"><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>);
|
||||
@ -11474,8 +11474,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgd99c5a0" class="outline-2">
|
||||
<h2 id="orgd99c5a0"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org06a9450" class="outline-2">
|
||||
<h2 id="org06a9450"><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);
|
||||
@ -11489,7 +11489,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:15</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org101ddb8">1. CHBrClF</a>
|
||||
<li><a href="#org0db20ef">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org4d65ca3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7a7b7cd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org88b1c94">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgfcefa75">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org06cf374">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgeac5b1d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf4c4383">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org8336948">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e32a6c">2. N2</a>
|
||||
<li><a href="#org025703a">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org89ac375">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge88ff6a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1ecf394">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org7a12f41">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0e66c56">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org8615f1a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org101ddb8" class="outline-2">
|
||||
<h2 id="org101ddb8"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org0db20ef" class="outline-2">
|
||||
<h2 id="org0db20ef"><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-org4d65ca3" class="outline-3">
|
||||
<h3 id="org4d65ca3"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org06cf374" class="outline-3">
|
||||
<h3 id="org06cf374"><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-org7a7b7cd" class="outline-3">
|
||||
<h3 id="org7a7b7cd"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgeac5b1d" class="outline-3">
|
||||
<h3 id="orgeac5b1d"><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-org88b1c94" class="outline-3">
|
||||
<h3 id="org88b1c94"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf4c4383" class="outline-3">
|
||||
<h3 id="orgf4c4383"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcefa75" class="outline-3">
|
||||
<h3 id="orgfcefa75"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org8336948" class="outline-3">
|
||||
<h3 id="org8336948"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e32a6c" class="outline-2">
|
||||
<h2 id="org3e32a6c"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org025703a" class="outline-2">
|
||||
<h2 id="org025703a"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89ac375" class="outline-3">
|
||||
<h3 id="org89ac375"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7a12f41" class="outline-3">
|
||||
<h3 id="org7a12f41"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge88ff6a" class="outline-3">
|
||||
<h3 id="orge88ff6a"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0e66c56" class="outline-3">
|
||||
<h3 id="org0e66c56"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ecf394" class="outline-3">
|
||||
<h3 id="org1ecf394"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org8615f1a" class="outline-3">
|
||||
<h3 id="org8615f1a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#orgf95d466">1. Local functions</a>
|
||||
<li><a href="#org22ae2e0">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1624bc1">1.1. Open file</a></li>
|
||||
<li><a href="#orge43ea03">1.2. Electron</a></li>
|
||||
<li><a href="#org5218efa">1.3. Nucleus</a>
|
||||
<li><a href="#orgbff004b">1.1. Open file</a></li>
|
||||
<li><a href="#orgad0432e">1.2. Electron</a></li>
|
||||
<li><a href="#org683bdfd">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgc21b420">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org98a2c33">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org852957a">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgf1943b7">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4b2acbc">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgc8f2cb5">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9d7a81">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgbb25398">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org643071f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0c74fa2">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd8fa60b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org93e6f95">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org69c548b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org3ec7478">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5c81a2a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org34a2ade">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org19821f9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9d3f462">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgffb6796">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org902cbb0">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org06d4469">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5489531">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org9447512">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org7b2d637">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org046f3bc">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgfc76517">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org1a5e206">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgffeecfc">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgba75ccb">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgd470ef2">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb4b58dd">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org670835a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgf6a1938">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org62a7c4c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgd9e9641">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgabb77f6">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org733522e">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org6b31a0c">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org0909103">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0dcb0f2">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgdaec5b2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org47fb9d1">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbddbd9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgd3cb27e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea8c6ab">2. Read everything</a></li>
|
||||
<li><a href="#org099b42c">3. Test</a>
|
||||
<li><a href="#orgb02a6b9">2. Read everything</a></li>
|
||||
<li><a href="#org79b5e39">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orge07325c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org3a97bfa">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4f0499b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org4487837">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org255e318">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2f18d7e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org0c567f0">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd829260">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-orgf95d466" class="outline-2">
|
||||
<h2 id="orgf95d466"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org22ae2e0" class="outline-2">
|
||||
<h2 id="org22ae2e0"><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-org1624bc1" class="outline-3">
|
||||
<h3 id="org1624bc1"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgbff004b" class="outline-3">
|
||||
<h3 id="orgbff004b"><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-orge43ea03" class="outline-3">
|
||||
<h3 id="orge43ea03"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgad0432e" class="outline-3">
|
||||
<h3 id="orgad0432e"><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-org5218efa" class="outline-3">
|
||||
<h3 id="org5218efa"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org683bdfd" class="outline-3">
|
||||
<h3 id="org683bdfd"><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-orgc21b420" class="outline-4">
|
||||
<h4 id="orgc21b420"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgf1943b7" class="outline-4">
|
||||
<h4 id="orgf1943b7"><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-org98a2c33" class="outline-4">
|
||||
<h4 id="org98a2c33"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org4b2acbc" class="outline-4">
|
||||
<h4 id="org4b2acbc"><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-org852957a" class="outline-4">
|
||||
<h4 id="org852957a"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgc8f2cb5" class="outline-4">
|
||||
<h4 id="orgc8f2cb5"><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-orga9d7a81" class="outline-3">
|
||||
<h3 id="orga9d7a81"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgbb25398" class="outline-3">
|
||||
<h3 id="orgbb25398"><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-org643071f" class="outline-4">
|
||||
<h4 id="org643071f"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org9447512" class="outline-4">
|
||||
<h4 id="org9447512"><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-org0c74fa2" class="outline-4">
|
||||
<h4 id="org0c74fa2"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org7b2d637" class="outline-4">
|
||||
<h4 id="org7b2d637"><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-orgd8fa60b" class="outline-4">
|
||||
<h4 id="orgd8fa60b"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org046f3bc" class="outline-4">
|
||||
<h4 id="org046f3bc"><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-org93e6f95" class="outline-4">
|
||||
<h4 id="org93e6f95"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgfc76517" class="outline-4">
|
||||
<h4 id="orgfc76517"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69c548b" class="outline-4">
|
||||
<h4 id="org69c548b"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org1a5e206" class="outline-4">
|
||||
<h4 id="org1a5e206"><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-org3ec7478" class="outline-4">
|
||||
<h4 id="org3ec7478"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgffeecfc" class="outline-4">
|
||||
<h4 id="orgffeecfc"><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-org5c81a2a" class="outline-4">
|
||||
<h4 id="org5c81a2a"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgba75ccb" class="outline-4">
|
||||
<h4 id="orgba75ccb"><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-org34a2ade" class="outline-4">
|
||||
<h4 id="org34a2ade"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgd470ef2" class="outline-4">
|
||||
<h4 id="orgd470ef2"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19821f9" class="outline-4">
|
||||
<h4 id="org19821f9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgb4b58dd" class="outline-4">
|
||||
<h4 id="orgb4b58dd"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d3f462" class="outline-4">
|
||||
<h4 id="org9d3f462"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org670835a" class="outline-4">
|
||||
<h4 id="org670835a"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffb6796" class="outline-4">
|
||||
<h4 id="orgffb6796"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgf6a1938" class="outline-4">
|
||||
<h4 id="orgf6a1938"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org902cbb0" class="outline-4">
|
||||
<h4 id="org902cbb0"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org62a7c4c" class="outline-4">
|
||||
<h4 id="org62a7c4c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06d4469" class="outline-4">
|
||||
<h4 id="org06d4469"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgd9e9641" class="outline-4">
|
||||
<h4 id="orgd9e9641"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5489531" class="outline-4">
|
||||
<h4 id="org5489531"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgabb77f6" class="outline-4">
|
||||
<h4 id="orgabb77f6"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org733522e" class="outline-3">
|
||||
<h3 id="org733522e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org6b31a0c" class="outline-3">
|
||||
<h3 id="org6b31a0c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0909103" class="outline-4">
|
||||
<h4 id="org0909103"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgdaec5b2" class="outline-4">
|
||||
<h4 id="orgdaec5b2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dcb0f2" class="outline-4">
|
||||
<h4 id="org0dcb0f2"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org47fb9d1" class="outline-4">
|
||||
<h4 id="org47fb9d1"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbddbd9" class="outline-3">
|
||||
<h3 id="orgfbddbd9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgd3cb27e" class="outline-3">
|
||||
<h3 id="orgd3cb27e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgea8c6ab" class="outline-2">
|
||||
<h2 id="orgea8c6ab"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgb02a6b9" class="outline-2">
|
||||
<h2 id="orgb02a6b9"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org099b42c" class="outline-2">
|
||||
<h2 id="org099b42c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org79b5e39" class="outline-2">
|
||||
<h2 id="org79b5e39"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge07325c" class="outline-4">
|
||||
<h4 id="orge07325c"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org255e318" class="outline-4">
|
||||
<h4 id="org255e318"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a97bfa" class="outline-4">
|
||||
<h4 id="org3a97bfa"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2f18d7e" class="outline-4">
|
||||
<h4 id="org2f18d7e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f0499b" class="outline-4">
|
||||
<h4 id="org4f0499b"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org0c567f0" class="outline-4">
|
||||
<h4 id="org0c567f0"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4487837" class="outline-4">
|
||||
<h4 id="org4487837"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgd829260" class="outline-4">
|
||||
<h4 id="orgd829260"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<!-- 2023-09-12 Tue 09:27 -->
|
||||
<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="#org6f70c78">1. Verificarlo probes</a>
|
||||
<li><a href="#orge81498e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgee735e2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org5882e22">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf57bc3f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdeae92c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3e4bd6e">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge3f17ab">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge785249">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7959ba7">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2cc9937">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgae9744d">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="#orgd3b2b4f">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgb9c198f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f70c78" class="outline-2">
|
||||
<h2 id="org6f70c78"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orge81498e" class="outline-2">
|
||||
<h2 id="orge81498e"><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-orgee735e2" class="outline-3">
|
||||
<h3 id="orgee735e2"><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-orge3f17ab" class="outline-3">
|
||||
<h3 id="orge3f17ab"><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-org5882e22" class="outline-3">
|
||||
<h3 id="org5882e22"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orge785249" class="outline-3">
|
||||
<h3 id="orge785249"><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-orgf57bc3f" class="outline-3">
|
||||
<h3 id="orgf57bc3f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org7959ba7" class="outline-3">
|
||||
<h3 id="org7959ba7"><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-orgdeae92c" class="outline-3">
|
||||
<h3 id="orgdeae92c"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org2cc9937" class="outline-3">
|
||||
<h3 id="org2cc9937"><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-org3e4bd6e" class="outline-3">
|
||||
<h3 id="org3e4bd6e"><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-orgae9744d" class="outline-3">
|
||||
<h3 id="orgae9744d"><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-orgd3b2b4f" class="outline-2">
|
||||
<h2 id="orgd3b2b4f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgb9c198f" class="outline-2">
|
||||
<h2 id="orgb9c198f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user