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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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<!-- 2022-11-24 Thu 15:22 -->
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<!-- 2022-12-01 Thu 08:54 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-11-24 Thu 15:22</p>
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||||
<p class="date">Created: 2022-12-01 Thu 08:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-11-24 Thu 15:22 -->
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<!-- 2022-12-01 Thu 08:54 -->
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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>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org076bb8f">1. Installing QMCkl</a>
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||||
<li><a href="#org70b500d">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org6a58946">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org91f233e">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org0a6a357">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgea652c5">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="#orgd6e98ff">2. Using QMCkl</a></li>
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||||
<li><a href="#orgc2474d8">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgb64839d">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgb9153a3">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org81860ef">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb834fb7">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb0fe968">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgfae9aa7">3.4. Coding rules</a></li>
|
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<li><a href="#org8a89412">3.5. Design of the library</a></li>
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||||
<li><a href="#org619f003">3.6. Naming conventions</a></li>
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||||
<li><a href="#org50f25ae">3.7. Application programming interface</a></li>
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<li><a href="#orgb3af77f">3.8. Global state</a></li>
|
||||
<li><a href="#org420e0b7">3.9. Headers</a></li>
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||||
<li><a href="#org0acf6ca">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org33b0a06">3.11. High-level functions</a></li>
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||||
<li><a href="#orga89b2e0">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org02cbfa0">3.13. Algorithms</a></li>
|
||||
<li><a href="#org56f12eb">3.1. Literate programming</a></li>
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||||
<li><a href="#orga178798">3.2. Source code editing</a></li>
|
||||
<li><a href="#org8a51987">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgdc52420">3.4. Coding rules</a></li>
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||||
<li><a href="#orgff7c312">3.5. Design of the library</a></li>
|
||||
<li><a href="#org0aca355">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orga900ed1">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgd55dbfc">3.8. Global state</a></li>
|
||||
<li><a href="#org333c35b">3.9. Headers</a></li>
|
||||
<li><a href="#orgfca672f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org9919020">3.11. High-level functions</a></li>
|
||||
<li><a href="#org5ced7ae">3.12. Numerical precision</a></li>
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||||
<li><a href="#org42c84a6">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-org076bb8f" class="outline-2">
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||||
<h2 id="org076bb8f"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org70b500d" class="outline-2">
|
||||
<h2 id="org70b500d"><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>
|
||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org6a58946" class="outline-3">
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||||
<h3 id="org6a58946"><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-org0a6a357" class="outline-3">
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||||
<h3 id="org0a6a357"><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-org91f233e" class="outline-3">
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||||
<h3 id="org91f233e"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgea652c5" class="outline-3">
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||||
<h3 id="orgea652c5"><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-orgd6e98ff" class="outline-2">
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<h2 id="orgd6e98ff"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgb64839d" class="outline-2">
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||||
<h2 id="orgb64839d"><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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||||
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||||
<div id="outline-container-orgc2474d8" class="outline-2">
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||||
<h2 id="orgc2474d8"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgb9153a3" class="outline-2">
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||||
<h2 id="orgb9153a3"><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-org81860ef" class="outline-3">
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<h3 id="org81860ef"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org56f12eb" class="outline-3">
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||||
<h3 id="org56f12eb"><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-orgb834fb7" class="outline-3">
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<h3 id="orgb834fb7"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orga178798" class="outline-3">
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||||
<h3 id="orga178798"><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-orgb0fe968" class="outline-3">
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||||
<h3 id="orgb0fe968"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org8a51987" class="outline-3">
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||||
<h3 id="org8a51987"><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-orgfae9aa7" class="outline-3">
|
||||
<h3 id="orgfae9aa7"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgdc52420" class="outline-3">
|
||||
<h3 id="orgdc52420"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
|
||||
|
||||
<div id="outline-container-org8a89412" class="outline-3">
|
||||
<h3 id="org8a89412"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgff7c312" class="outline-3">
|
||||
<h3 id="orgff7c312"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -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-org619f003" class="outline-3">
|
||||
<h3 id="org619f003"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org0aca355" class="outline-3">
|
||||
<h3 id="org0aca355"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org50f25ae" class="outline-3">
|
||||
<h3 id="org50f25ae"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orga900ed1" class="outline-3">
|
||||
<h3 id="orga900ed1"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
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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||||
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||||
<div id="outline-container-orgb3af77f" class="outline-3">
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||||
<h3 id="orgb3af77f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgd55dbfc" class="outline-3">
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||||
<h3 id="orgd55dbfc"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
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="org34362ba">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgefa99cc">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org420e0b7" class="outline-3">
|
||||
<h3 id="org420e0b7"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org333c35b" class="outline-3">
|
||||
<h3 id="org333c35b"><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-org0acf6ca" class="outline-3">
|
||||
<h3 id="org0acf6ca"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgfca672f" class="outline-3">
|
||||
<h3 id="orgfca672f"><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="#org34362ba"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgefa99cc"><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-org33b0a06" class="outline-3">
|
||||
<h3 id="org33b0a06"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org9919020" class="outline-3">
|
||||
<h3 id="org9919020"><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-orga89b2e0" class="outline-3">
|
||||
<h3 id="orga89b2e0"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org5ced7ae" class="outline-3">
|
||||
<h3 id="org5ced7ae"><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="#org34362ba"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgefa99cc"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02cbfa0" class="outline-3">
|
||||
<h3 id="org02cbfa0"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org42c84a6" class="outline-3">
|
||||
<h3 id="org42c84a6"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<!-- 2022-12-01 Thu 08:55 -->
|
||||
<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="#org7372e00">1. Introduction</a></li>
|
||||
<li><a href="#orge8f25c8">2. Context</a>
|
||||
<li><a href="#org58f5b27">1. Introduction</a></li>
|
||||
<li><a href="#orgf0526fa">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org183b9bf">2.1. Constant data</a>
|
||||
<li><a href="#orgd19ed0a">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org12ed46f">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org84e4f6a">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgef56a0c">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd6f0a79">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org7f0d751">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd1cc525">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org542c51e">2.1.2. Access functions</a>
|
||||
<li><a href="#org4e6abfc">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0ad6fa6">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6fb8191">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgab41a7f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4139b78">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org330bc55">2.2. Computed data</a>
|
||||
<li><a href="#orged3b2d5">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org9319360">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc78bc5c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9e2b7a4">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org45a48b4">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6832355">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga532843">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffeef98">3. Radial part</a>
|
||||
<li><a href="#orgc939424">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgee307c6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org495c585">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3ad802e">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org6957932">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge172ac9">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgfec3326">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6030621">4. Polynomial part</a>
|
||||
<li><a href="#orgae23939">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org70947c1">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8208a7d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7f3ee73">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4971aaf">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef7af5b">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org196752d">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org351d26e">5.1. Values only</a>
|
||||
<li><a href="#orga0922f8">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1b2c44c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3a1187a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9ff8a0d">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org7b6b765">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4d555fb">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3b4eb35">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf466eb">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgeec8ce9">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1056c65">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgdee262f">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgadcbbc4">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org116a29b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org37f17cc">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org517579a">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-org7372e00" class="outline-2">
|
||||
<h2 id="org7372e00"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org58f5b27" class="outline-2">
|
||||
<h2 id="org58f5b27"><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-orge8f25c8" class="outline-2">
|
||||
<h2 id="orge8f25c8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf0526fa" class="outline-2">
|
||||
<h2 id="orgf0526fa"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org183b9bf" class="outline-3">
|
||||
<h3 id="org183b9bf"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd19ed0a" class="outline-3">
|
||||
<h3 id="orgd19ed0a"><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="org72fc63e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf6344a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -649,7 +649,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org48a16c4"><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="org6534ea0"><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>,
|
||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org4aeab68"><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="orga169068"><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>);
|
||||
|
||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12ed46f" class="outline-4">
|
||||
<h4 id="org12ed46f"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org84e4f6a" class="outline-4">
|
||||
<h4 id="org84e4f6a"><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="#orge8f25c8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf0526fa">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef56a0c" class="outline-5">
|
||||
<h5 id="orgef56a0c"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org7f0d751" class="outline-5">
|
||||
<h5 id="org7f0d751"><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
|
||||
@ -858,8 +858,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6f0a79" class="outline-5">
|
||||
<h5 id="orgd6f0a79"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd1cc525" class="outline-5">
|
||||
<h5 id="orgd1cc525"><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>
|
||||
@ -1042,17 +1042,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org542c51e" class="outline-4">
|
||||
<h4 id="org542c51e"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org4e6abfc" class="outline-4">
|
||||
<h4 id="org4e6abfc"><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="#orge8f25c8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf0526fa">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ad6fa6" class="outline-5">
|
||||
<h5 id="org0ad6fa6"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgab41a7f" class="outline-5">
|
||||
<h5 id="orgab41a7f"><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>
|
||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fb8191" class="outline-5">
|
||||
<h5 id="org6fb8191"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4139b78" class="outline-5">
|
||||
<h5 id="org4139b78"><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>
|
||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org330bc55" class="outline-3">
|
||||
<h3 id="org330bc55"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orged3b2d5" class="outline-3">
|
||||
<h3 id="orged3b2d5"><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:
|
||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9319360" class="outline-4">
|
||||
<h4 id="org9319360"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org45a48b4" class="outline-4">
|
||||
<h4 id="org45a48b4"><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
|
||||
@ -1450,8 +1450,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc78bc5c" class="outline-4">
|
||||
<h4 id="orgc78bc5c"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org6832355" class="outline-4">
|
||||
<h4 id="org6832355"><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:
|
||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e2b7a4" class="outline-4">
|
||||
<h4 id="org9e2b7a4"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orga532843" class="outline-4">
|
||||
<h4 id="orga532843"><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>
|
||||
@ -1495,7 +1495,7 @@ 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="#org495c585">3.2</a>.
|
||||
See section <a href="#orge172ac9">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org495c585">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org3ad802e">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgfec3326">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#org3ad802e">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="#orgef7af5b">5</a>.
|
||||
See section <a href="#org196752d">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1547,7 +1547,7 @@ 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="#orgef7af5b">5</a>.
|
||||
the current coordinates. See section <a href="#org196752d">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffeef98" class="outline-2">
|
||||
<h2 id="orgffeef98"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgc939424" class="outline-2">
|
||||
<h2 id="orgc939424"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgee307c6" class="outline-3">
|
||||
<h3 id="orgee307c6"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org6957932" class="outline-3">
|
||||
<h3 id="org6957932"><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
|
||||
@ -1742,10 +1742,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org495c585" class="outline-3">
|
||||
<h3 id="org495c585"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orge172ac9" class="outline-3">
|
||||
<h3 id="orge172ac9"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org825e0d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d6968c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ad802e" class="outline-3">
|
||||
<h3 id="org3ad802e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgfec3326" class="outline-3">
|
||||
<h3 id="orgfec3326"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7da6887" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge269d66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6030621" class="outline-2">
|
||||
<h2 id="org6030621"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgae23939" class="outline-2">
|
||||
<h2 id="orgae23939"><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
|
||||
@ -2180,8 +2180,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70947c1" class="outline-3">
|
||||
<h3 id="org70947c1"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7f3ee73" class="outline-3">
|
||||
<h3 id="org7f3ee73"><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>
|
||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgd5a27fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a34db9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8208a7d" class="outline-3">
|
||||
<h3 id="org8208a7d"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org4971aaf" class="outline-3">
|
||||
<h3 id="org4971aaf"><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 \(\mathbf{R}_i\)
|
||||
@ -2377,7 +2377,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org5a7803e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3f3efd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef7af5b" class="outline-2">
|
||||
<h2 id="orgef7af5b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org196752d" class="outline-2">
|
||||
<h2 id="org196752d"><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-org351d26e" class="outline-3">
|
||||
<h3 id="org351d26e"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orga0922f8" class="outline-3">
|
||||
<h3 id="orga0922f8"><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-org1b2c44c" class="outline-4">
|
||||
<h4 id="org1b2c44c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org7b6b765" class="outline-4">
|
||||
<h4 id="org7b6b765"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org2bb4b4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb3a34c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a1187a" class="outline-4">
|
||||
<h4 id="org3a1187a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4d555fb" class="outline-4">
|
||||
<h4 id="org4d555fb"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgf3486ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c21152" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff8a0d" class="outline-4">
|
||||
<h4 id="org9ff8a0d"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3b4eb35" class="outline-4">
|
||||
<h4 id="org3b4eb35"><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> (
|
||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf466eb" class="outline-3">
|
||||
<h3 id="orgcf466eb"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgeec8ce9" class="outline-3">
|
||||
<h3 id="orgeec8ce9"><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-org1056c65" class="outline-4">
|
||||
<h4 id="org1056c65"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org116a29b" class="outline-4">
|
||||
<h4 id="org116a29b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgec0f466" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e09cde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdee262f" class="outline-4">
|
||||
<h4 id="orgdee262f"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org37f17cc" class="outline-4">
|
||||
<h4 id="org37f17cc"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgdbc1196" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae2a2e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgadcbbc4" class="outline-4">
|
||||
<h4 id="orgadcbbc4"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org517579a" class="outline-4">
|
||||
<h4 id="org517579a"><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> (
|
||||
@ -4101,7 +4101,7 @@ 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: 2022-11-24 Thu 15:23</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3e528e2">-</a></li>
|
||||
<li><a href="#org5be21d3">1. Data types</a>
|
||||
<li><a href="#org7232595">-</a></li>
|
||||
<li><a href="#org7c8c009">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org1807703">1.1. Vector</a></li>
|
||||
<li><a href="#orgb97ce05">1.2. Matrix</a></li>
|
||||
<li><a href="#org3b275cd">1.3. Tensor</a></li>
|
||||
<li><a href="#orgdcd2a6c">1.4. Reshaping</a>
|
||||
<li><a href="#org0ca84c5">1.1. Vector</a></li>
|
||||
<li><a href="#orged3e0bf">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdf64e1d">1.3. Tensor</a></li>
|
||||
<li><a href="#org7558cf8">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org85181c5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org36fbc9b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org3ea329b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgefa07e8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org1d4341b">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org528aa29">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orge9eaf43">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5e887bb">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org0f3211c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org452d6f0">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga1683a9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org703a11b">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3b379d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgda7c54a">1.6. Set all elements</a>
|
||||
<li><a href="#org2512bab">1.5. Access macros</a></li>
|
||||
<li><a href="#orge2e3aab">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org24affca">1.6.1. Vector</a></li>
|
||||
<li><a href="#org734c3b0">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7782f00">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org1cba04a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orga35e52a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7b0b253">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77664af">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9b187b3">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org605ca75">2. Matrix operations</a>
|
||||
<li><a href="#org10e0a9b">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org244ef13">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4b3dfe5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org4a31502">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8d3d371">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org12bda98">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgaa4f27b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org3c5800a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orge06f221">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org7f8e798">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc203961">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org03f7cb0">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgb5f9f8f">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf66425">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgaeac98c">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e528e2" class="outline-2">
|
||||
<h2 id="org3e528e2">-</h2>
|
||||
<div class="outline-text-2" id="text-org3e528e2">
|
||||
<div id="outline-container-org7232595" class="outline-2">
|
||||
<h2 id="org7232595">-</h2>
|
||||
<div class="outline-text-2" id="text-org7232595">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be21d3" class="outline-2">
|
||||
<h2 id="org5be21d3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org7c8c009" class="outline-2">
|
||||
<h2 id="org7c8c009"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1807703" class="outline-3">
|
||||
<h3 id="org1807703"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org0ca84c5" class="outline-3">
|
||||
<h3 id="org0ca84c5"><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">
|
||||
|
||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb97ce05" class="outline-3">
|
||||
<h3 id="orgb97ce05"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orged3e0bf" class="outline-3">
|
||||
<h3 id="orged3e0bf"><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">
|
||||
|
||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b275cd" class="outline-3">
|
||||
<h3 id="org3b275cd"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgdf64e1d" class="outline-3">
|
||||
<h3 id="orgdf64e1d"><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">
|
||||
|
||||
@ -595,16 +595,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcd2a6c" class="outline-3">
|
||||
<h3 id="orgdcd2a6c"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org7558cf8" class="outline-3">
|
||||
<h3 id="org7558cf8"><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-org85181c5" class="outline-4">
|
||||
<h4 id="org85181c5"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orge9eaf43" class="outline-4">
|
||||
<h4 id="orge9eaf43"><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>
|
||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36fbc9b" class="outline-4">
|
||||
<h4 id="org36fbc9b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org5e887bb" class="outline-4">
|
||||
<h4 id="org5e887bb"><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>
|
||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ea329b" class="outline-4">
|
||||
<h4 id="org3ea329b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org0f3211c" class="outline-4">
|
||||
<h4 id="org0f3211c"><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>
|
||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefa07e8" class="outline-4">
|
||||
<h4 id="orgefa07e8"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org452d6f0" class="outline-4">
|
||||
<h4 id="org452d6f0"><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>
|
||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d4341b" class="outline-4">
|
||||
<h4 id="org1d4341b"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga1683a9" class="outline-4">
|
||||
<h4 id="orga1683a9"><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>
|
||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org528aa29" class="outline-4">
|
||||
<h4 id="org528aa29"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org703a11b" class="outline-4">
|
||||
<h4 id="org703a11b"><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>
|
||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3b379d" class="outline-3">
|
||||
<h3 id="orgc3b379d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org2512bab" class="outline-3">
|
||||
<h3 id="org2512bab"><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
|
||||
@ -727,12 +727,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda7c54a" class="outline-3">
|
||||
<h3 id="orgda7c54a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orge2e3aab" class="outline-3">
|
||||
<h3 id="orge2e3aab"><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-org24affca" class="outline-4">
|
||||
<h4 id="org24affca"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org1cba04a" class="outline-4">
|
||||
<h4 id="org1cba04a"><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>
|
||||
@ -742,8 +742,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org734c3b0" class="outline-4">
|
||||
<h4 id="org734c3b0"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orga35e52a" class="outline-4">
|
||||
<h4 id="orga35e52a"><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>
|
||||
@ -753,8 +753,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7782f00" class="outline-4">
|
||||
<h4 id="org7782f00"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org7b0b253" class="outline-4">
|
||||
<h4 id="org7b0b253"><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>
|
||||
@ -765,8 +765,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77664af" class="outline-3">
|
||||
<h3 id="org77664af"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org9b187b3" class="outline-3">
|
||||
<h3 id="org9b187b3"><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>
|
||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org605ca75" class="outline-2">
|
||||
<h2 id="org605ca75"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org10e0a9b" class="outline-2">
|
||||
<h2 id="org10e0a9b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org244ef13" class="outline-3">
|
||||
<h3 id="org244ef13"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgaa4f27b" class="outline-3">
|
||||
<h3 id="orgaa4f27b"><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:
|
||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org5fae2af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org930d24e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b3dfe5" class="outline-3">
|
||||
<h3 id="org4b3dfe5"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org3c5800a" class="outline-3">
|
||||
<h3 id="org3c5800a"><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>
|
||||
@ -1035,7 +1035,7 @@ 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="orgfd4864a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9dca19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a31502" class="outline-3">
|
||||
<h3 id="org4a31502"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orge06f221" class="outline-3">
|
||||
<h3 id="orge06f221"><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:
|
||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org1330f03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc314f1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d3d371" class="outline-3">
|
||||
<h3 id="org8d3d371"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org7f8e798" class="outline-3">
|
||||
<h3 id="org7f8e798"><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
|
||||
@ -1347,7 +1347,7 @@ 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="org153e811" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd58cc3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12bda98" class="outline-3">
|
||||
<h3 id="org12bda98"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgc203961" class="outline-3">
|
||||
<h3 id="orgc203961"><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>
|
||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgb2f28bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0adbc4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03f7cb0" class="outline-4">
|
||||
<h4 id="org03f7cb0"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgb5f9f8f" class="outline-4">
|
||||
<h4 id="orgb5f9f8f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf66425" class="outline-3">
|
||||
<h3 id="orgbf66425"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgaeac98c" class="outline-3">
|
||||
<h3 id="orgaeac98c"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1745,7 +1745,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#orgf6ad246">1. Context handling</a>
|
||||
<li><a href="#org6c3594f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orge3ccec2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd021228">1.2. Creation</a></li>
|
||||
<li><a href="#orgf6666a5">1.3. Locking</a></li>
|
||||
<li><a href="#org5731154">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgc185a7e">1.5. Destroy</a></li>
|
||||
<li><a href="#org526fd38">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd447fa3">1.2. Creation</a></li>
|
||||
<li><a href="#org1856a20">1.3. Locking</a></li>
|
||||
<li><a href="#org7278d41">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1ba9e3e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6ad246" class="outline-2">
|
||||
<h2 id="orgf6ad246"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6c3594f" class="outline-2">
|
||||
<h2 id="org6c3594f"><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="org1ea16df"><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="org6920a59"><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-orge3ccec2" class="outline-3">
|
||||
<h3 id="orge3ccec2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org526fd38" class="outline-3">
|
||||
<h3 id="org526fd38"><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="#orgd021228"><code>qmckl_context_create</code></a> <a href="#orgc185a7e"><code>qmckl_context_destroy</code></a> and <a href="#org5731154"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgd447fa3"><code>qmckl_context_create</code></a> <a href="#org1ba9e3e"><code>qmckl_context_destroy</code></a> and <a href="#org7278d41"><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-orgd021228" class="outline-3">
|
||||
<h3 id="orgd021228"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgd447fa3" class="outline-3">
|
||||
<h3 id="orgd447fa3"><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-orgf6666a5" class="outline-3">
|
||||
<h3 id="orgf6666a5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org1856a20" class="outline-3">
|
||||
<h3 id="org1856a20"><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-org5731154" class="outline-3">
|
||||
<h3 id="org5731154"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org7278d41" class="outline-3">
|
||||
<h3 id="org7278d41"><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-orgc185a7e" class="outline-3">
|
||||
<h3 id="orgc185a7e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org1ba9e3e" class="outline-3">
|
||||
<h3 id="org1ba9e3e"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#org14467aa">1. Context</a>
|
||||
<li><a href="#org2f1a4ed">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgff2468a">1.1. Data structure</a></li>
|
||||
<li><a href="#orga125a2d">1.2. Access functions</a></li>
|
||||
<li><a href="#org8a9ea05">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org45a400a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org36554ff">1.5. Test</a></li>
|
||||
<li><a href="#orgeec80f6">1.1. Data structure</a></li>
|
||||
<li><a href="#org13f5e6d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdd2d1f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org642a3de">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org80b6ad3">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f6f7c0">2. Computation</a>
|
||||
<li><a href="#orgd280da7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6f16f4">2.1. Determinant matrix</a>
|
||||
<li><a href="#org13caebb">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org7d5e975">2.1.1. Get</a></li>
|
||||
<li><a href="#orga6f72db">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd8e299a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9c4996c">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8abc2df">2.1.5. Test</a></li>
|
||||
<li><a href="#org6d63420">2.1.1. Get</a></li>
|
||||
<li><a href="#org04aede9">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd47c3b1">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org297f378">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb890a6e">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30edc6c">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org88a9db1">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3ec397a">2.2.1. Get</a></li>
|
||||
<li><a href="#org683a943">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdb4d279">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org820d175">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgcf5fec4">2.2.1. Get</a></li>
|
||||
<li><a href="#org2cfd252">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5e1ca2f">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org334b087">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-org14467aa" class="outline-2">
|
||||
<h2 id="org14467aa"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2f1a4ed" class="outline-2">
|
||||
<h2 id="org2f1a4ed"><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-orgff2468a" class="outline-3">
|
||||
<h3 id="orgff2468a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgeec80f6" class="outline-3">
|
||||
<h3 id="orgeec80f6"><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-orga125a2d" class="outline-3">
|
||||
<h3 id="orga125a2d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org13f5e6d" class="outline-3">
|
||||
<h3 id="org13f5e6d"><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-org8a9ea05" class="outline-3">
|
||||
<h3 id="org8a9ea05"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdd2d1f2" class="outline-3">
|
||||
<h3 id="orgdd2d1f2"><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-org45a400a" class="outline-3">
|
||||
<h3 id="org45a400a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org642a3de" class="outline-3">
|
||||
<h3 id="org642a3de"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org36554ff" class="outline-3">
|
||||
<h3 id="org36554ff"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org80b6ad3" class="outline-3">
|
||||
<h3 id="org80b6ad3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6f6f7c0" class="outline-2">
|
||||
<h2 id="org6f6f7c0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd280da7" class="outline-2">
|
||||
<h2 id="orgd280da7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb6f16f4" class="outline-3">
|
||||
<h3 id="orgb6f16f4"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org13caebb" class="outline-3">
|
||||
<h3 id="org13caebb"><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-org7d5e975" class="outline-4">
|
||||
<h4 id="org7d5e975"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6d63420" class="outline-4">
|
||||
<h4 id="org6d63420"><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-orga6f72db" class="outline-4">
|
||||
<h4 id="orga6f72db"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org04aede9" class="outline-4">
|
||||
<h4 id="org04aede9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8e299a" class="outline-4">
|
||||
<h4 id="orgd8e299a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd47c3b1" class="outline-4">
|
||||
<h4 id="orgd47c3b1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd6e43fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b1d2af" 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-org9c4996c" class="outline-4">
|
||||
<h4 id="org9c4996c"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org297f378" class="outline-4">
|
||||
<h4 id="org297f378"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org8b38618" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgba1696d" 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-org8abc2df" class="outline-4">
|
||||
<h4 id="org8abc2df"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb890a6e" class="outline-4">
|
||||
<h4 id="orgb890a6e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30edc6c" class="outline-3">
|
||||
<h3 id="org30edc6c"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org88a9db1" class="outline-3">
|
||||
<h3 id="org88a9db1"><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-org3ec397a" class="outline-4">
|
||||
<h4 id="org3ec397a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf5fec4" class="outline-4">
|
||||
<h4 id="orgcf5fec4"><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-org683a943" class="outline-4">
|
||||
<h4 id="org683a943"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2cfd252" class="outline-4">
|
||||
<h4 id="org2cfd252"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb4d279" class="outline-4">
|
||||
<h4 id="orgdb4d279"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5e1ca2f" class="outline-4">
|
||||
<h4 id="org5e1ca2f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4510038" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6011107" 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-org820d175" class="outline-4">
|
||||
<h4 id="org820d175"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org334b087" class="outline-4">
|
||||
<h4 id="org334b087"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgbb0a1f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org292f4f2" 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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#orge76b999">1. Squared distance</a>
|
||||
<li><a href="#orge9ec989">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8d11efc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgdd5b021">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd283013">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgdcf4f78">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19034ec">2. Distance</a>
|
||||
<li><a href="#org3c8d082">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org944f9ce">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org38753fa">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2478963">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9038eec">2.1.2. C header</a></li>
|
||||
<li><a href="#org3fe21f2">2.1.3. Source</a></li>
|
||||
<li><a href="#orge663ed5">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgb62d26c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb8e297f">2.1.2. C header</a></li>
|
||||
<li><a href="#org3ef563c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb609c0a">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9f2590">3. Rescaled Distance</a>
|
||||
<li><a href="#org7dc412c">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org590ded1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgcb495dd">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4285d74">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4be0e9a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgcbf1c6a">3.1.3. Source</a></li>
|
||||
<li><a href="#org706db63">3.1.4. Performance</a></li>
|
||||
<li><a href="#org9f788b8">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org589653c">3.1.2. C header</a></li>
|
||||
<li><a href="#org62bb326">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb858305">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83643c6">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org69ecdb6">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3801c7">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org8e5bf31">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge76b999" class="outline-2">
|
||||
<h2 id="orge76b999"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orge9ec989" class="outline-2">
|
||||
<h2 id="orge9ec989"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8d11efc" class="outline-3">
|
||||
<h3 id="org8d11efc"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgdd5b021" class="outline-3">
|
||||
<h3 id="orgdd5b021"><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="org211ad07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b75fb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd283013" class="outline-4">
|
||||
<h4 id="orgd283013"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgdcf4f78" class="outline-4">
|
||||
<h4 id="orgdcf4f78"><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-org19034ec" class="outline-2">
|
||||
<h2 id="org19034ec"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org3c8d082" class="outline-2">
|
||||
<h2 id="org3c8d082"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org944f9ce" class="outline-3">
|
||||
<h3 id="org944f9ce"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org38753fa" class="outline-3">
|
||||
<h3 id="org38753fa"><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="org4caebce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c2cde8" 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-org2478963" class="outline-4">
|
||||
<h4 id="org2478963"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb62d26c" class="outline-4">
|
||||
<h4 id="orgb62d26c"><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-org9038eec" class="outline-4">
|
||||
<h4 id="org9038eec"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb8e297f" class="outline-4">
|
||||
<h4 id="orgb8e297f"><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-org3fe21f2" class="outline-4">
|
||||
<h4 id="org3fe21f2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3ef563c" class="outline-4">
|
||||
<h4 id="org3ef563c"><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>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge663ed5" class="outline-4">
|
||||
<h4 id="orge663ed5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb609c0a" class="outline-4">
|
||||
<h4 id="orgb609c0a"><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.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9f2590" class="outline-2">
|
||||
<h2 id="orgb9f2590"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org7dc412c" class="outline-2">
|
||||
<h2 id="org7dc412c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org590ded1" class="outline-3">
|
||||
<h3 id="org590ded1"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgcb495dd" class="outline-3">
|
||||
<h3 id="orgcb495dd"><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
|
||||
@ -1049,7 +1049,7 @@ 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="orge253152" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org115fa8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4285d74" class="outline-4">
|
||||
<h4 id="org4285d74"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9f788b8" class="outline-4">
|
||||
<h4 id="org9f788b8"><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>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4be0e9a" class="outline-4">
|
||||
<h4 id="org4be0e9a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org589653c" class="outline-4">
|
||||
<h4 id="org589653c"><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> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbf1c6a" class="outline-4">
|
||||
<h4 id="orgcbf1c6a"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org62bb326" class="outline-4">
|
||||
<h4 id="org62bb326"><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>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org706db63" class="outline-4">
|
||||
<h4 id="org706db63"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb858305" class="outline-4">
|
||||
<h4 id="orgb858305"><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.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org83643c6" class="outline-2">
|
||||
<h2 id="org83643c6"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org69ecdb6" class="outline-2">
|
||||
<h2 id="org69ecdb6"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc3801c7" class="outline-3">
|
||||
<h3 id="orgc3801c7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org8e5bf31" class="outline-3">
|
||||
<h3 id="org8e5bf31"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ 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="org71ff3dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab3ef64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ 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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#org5d64478">1. Context</a>
|
||||
<li><a href="#orgded0d0d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org22446d0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaca2815">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5e8ff66">1.3. Access functions</a>
|
||||
<li><a href="#orgebfe5b7">1.1. Data structure</a></li>
|
||||
<li><a href="#org7fce98d">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2efeb5c">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3e1248">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgeae0b01">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org43f7772">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org0f2b8a4">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8cfa01e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org3464a10">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org622cb51">1.4. Test</a></li>
|
||||
<li><a href="#org4a005fd">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65b9c51">2. Computation</a>
|
||||
<li><a href="#org7f42d77">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfeea640">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc003aa6">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgec99fad">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf0d90f1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org98e8143">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf67dda1">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb9c386e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0bbbad5">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9ecd4e">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org4c426ca">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org71010ae">2.2.1. Get</a></li>
|
||||
<li><a href="#org6b56698">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga0e12c8">2.2.3. Test</a></li>
|
||||
<li><a href="#org75cb8f4">2.2.1. Get</a></li>
|
||||
<li><a href="#org1d2a5ee">2.2.2. Compute</a></li>
|
||||
<li><a href="#org66fa509">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ee88e5">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org70adf8a">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa8af34">2.3.1. Get</a></li>
|
||||
<li><a href="#org23b6a1f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org45117aa">2.3.3. Test</a></li>
|
||||
<li><a href="#orgd6159fa">2.3.1. Get</a></li>
|
||||
<li><a href="#org6e9edb2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge3e1e3e">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c1a58b">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org4a6b287">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org22b0431">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb82c23e">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd0529ce">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb2c910b">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd894b43">2.4.2. Compute</a></li>
|
||||
<li><a href="#org865ee2b">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge84c194">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org560f182">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d64478" class="outline-2">
|
||||
<h2 id="org5d64478"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgded0d0d" class="outline-2">
|
||||
<h2 id="orgded0d0d"><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-org22446d0" class="outline-3">
|
||||
<h3 id="org22446d0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgebfe5b7" class="outline-3">
|
||||
<h3 id="orgebfe5b7"><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-orgaca2815" class="outline-3">
|
||||
<h3 id="orgaca2815"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7fce98d" class="outline-3">
|
||||
<h3 id="org7fce98d"><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-org5e8ff66" class="outline-3">
|
||||
<h3 id="org5e8ff66"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org2efeb5c" class="outline-3">
|
||||
<h3 id="org2efeb5c"><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-orgd3e1248" class="outline-4">
|
||||
<h4 id="orgd3e1248"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org0f2b8a4" class="outline-4">
|
||||
<h4 id="org0f2b8a4"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeae0b01" class="outline-4">
|
||||
<h4 id="orgeae0b01"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org8cfa01e" class="outline-4">
|
||||
<h4 id="org8cfa01e"><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-org43f7772" class="outline-4">
|
||||
<h4 id="org43f7772"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org3464a10" class="outline-4">
|
||||
<h4 id="org3464a10"><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-org622cb51" class="outline-3">
|
||||
<h3 id="org622cb51"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4a005fd" class="outline-3">
|
||||
<h3 id="org4a005fd"><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-org65b9c51" class="outline-2">
|
||||
<h2 id="org65b9c51"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7f42d77" class="outline-2">
|
||||
<h2 id="org7f42d77"><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-orgfeea640" class="outline-3">
|
||||
<h3 id="orgfeea640"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc003aa6" class="outline-3">
|
||||
<h3 id="orgc003aa6"><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-orgec99fad" class="outline-4">
|
||||
<h4 id="orgec99fad"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf67dda1" class="outline-4">
|
||||
<h4 id="orgf67dda1"><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-orgf0d90f1" class="outline-4">
|
||||
<h4 id="orgf0d90f1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb9c386e" class="outline-4">
|
||||
<h4 id="orgb9c386e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org84c72fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2dc975" 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-org98e8143" class="outline-4">
|
||||
<h4 id="org98e8143"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0bbbad5" class="outline-4">
|
||||
<h4 id="org0bbbad5"><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-orge9ecd4e" class="outline-3">
|
||||
<h3 id="orge9ecd4e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4c426ca" class="outline-3">
|
||||
<h3 id="org4c426ca"><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-org71010ae" class="outline-4">
|
||||
<h4 id="org71010ae"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org75cb8f4" class="outline-4">
|
||||
<h4 id="org75cb8f4"><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-org6b56698" class="outline-4">
|
||||
<h4 id="org6b56698"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1d2a5ee" class="outline-4">
|
||||
<h4 id="org1d2a5ee"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgff5e896" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e8b069" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0e12c8" class="outline-4">
|
||||
<h4 id="orga0e12c8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org66fa509" class="outline-4">
|
||||
<h4 id="org66fa509"><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-org4ee88e5" class="outline-3">
|
||||
<h3 id="org4ee88e5"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org70adf8a" class="outline-3">
|
||||
<h3 id="org70adf8a"><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-orgaa8af34" class="outline-4">
|
||||
<h4 id="orgaa8af34"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd6159fa" class="outline-4">
|
||||
<h4 id="orgd6159fa"><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-org23b6a1f" class="outline-4">
|
||||
<h4 id="org23b6a1f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org6e9edb2" class="outline-4">
|
||||
<h4 id="org6e9edb2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org2ca3975" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2d9f03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45117aa" class="outline-4">
|
||||
<h4 id="org45117aa"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge3e1e3e" class="outline-4">
|
||||
<h4 id="orge3e1e3e"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c1a58b" class="outline-3">
|
||||
<h3 id="org0c1a58b"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org4a6b287" class="outline-3">
|
||||
<h3 id="org4a6b287"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22b0431" class="outline-4">
|
||||
<h4 id="org22b0431"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb2c910b" class="outline-4">
|
||||
<h4 id="orgb2c910b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb82c23e" class="outline-4">
|
||||
<h4 id="orgb82c23e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd894b43" class="outline-4">
|
||||
<h4 id="orgd894b43"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgda3377b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60be915" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0529ce" class="outline-4">
|
||||
<h4 id="orgd0529ce"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org865ee2b" class="outline-4">
|
||||
<h4 id="org865ee2b"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge84c194" class="outline-3">
|
||||
<h3 id="orge84c194"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org560f182" class="outline-3">
|
||||
<h3 id="org560f182"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#orgad45f43">-</a></li>
|
||||
<li><a href="#org2831da4">1. Decoding errors</a></li>
|
||||
<li><a href="#org9918749">2. Data structure in context</a></li>
|
||||
<li><a href="#orgffec026">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org648d665">4. Get the error</a></li>
|
||||
<li><a href="#org1d83720">5. Failing</a></li>
|
||||
<li><a href="#org5bd22a8">6. Last error</a>
|
||||
<li><a href="#orgb3b6f8e">-</a></li>
|
||||
<li><a href="#orga842070">1. Decoding errors</a></li>
|
||||
<li><a href="#orge86f621">2. Data structure in context</a></li>
|
||||
<li><a href="#orgdf4e477">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org11e0e11">4. Get the error</a></li>
|
||||
<li><a href="#org5f556c3">5. Failing</a></li>
|
||||
<li><a href="#orgebae4e4">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org579e539">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd6985f6">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff1f4de">7. Helper functions for debugging</a>
|
||||
<li><a href="#org6c53909">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org45b8be0">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgc6bf640">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad45f43" class="outline-2">
|
||||
<h2 id="orgad45f43">-</h2>
|
||||
<div class="outline-text-2" id="text-orgad45f43">
|
||||
<div id="outline-container-orgb3b6f8e" class="outline-2">
|
||||
<h2 id="orgb3b6f8e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb3b6f8e">
|
||||
<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="org146ce35"><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="orgc861528"><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="orge4cd0c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga53c0b1" 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-org2831da4" class="outline-2">
|
||||
<h2 id="org2831da4"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orga842070" class="outline-2">
|
||||
<h2 id="orga842070"><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-org9918749" class="outline-2">
|
||||
<h2 id="org9918749"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge86f621" class="outline-2">
|
||||
<h2 id="orge86f621"><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-orgffec026" class="outline-2">
|
||||
<h2 id="orgffec026"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgdf4e477" class="outline-2">
|
||||
<h2 id="orgdf4e477"><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-org648d665" class="outline-2">
|
||||
<h2 id="org648d665"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org11e0e11" class="outline-2">
|
||||
<h2 id="org11e0e11"><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-org1d83720" class="outline-2">
|
||||
<h2 id="org1d83720"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org5f556c3" class="outline-2">
|
||||
<h2 id="org5f556c3"><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-org5bd22a8" class="outline-2">
|
||||
<h2 id="org5bd22a8"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgebae4e4" class="outline-2">
|
||||
<h2 id="orgebae4e4"><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-org579e539" class="outline-3">
|
||||
<h3 id="org579e539"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd6985f6" class="outline-3">
|
||||
<h3 id="orgd6985f6"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff1f4de" class="outline-2">
|
||||
<h2 id="orgff1f4de"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org6c53909" class="outline-2">
|
||||
<h2 id="org6c53909"><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-org45b8be0" class="outline-3">
|
||||
<h3 id="org45b8be0"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgc6bf640" class="outline-3">
|
||||
<h3 id="orgc6bf640"><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: 2022-11-24 Thu 15:23</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<!-- 2022-12-01 Thu 08:55 -->
|
||||
<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>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga56603b">1. Python</a>
|
||||
<li><a href="#orgfddb4de">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org70eb101">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgdcc115b">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0aed7c3">2. Fortran</a>
|
||||
<li><a href="#org63db589">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc61602">2.1. Checking errors</a></li>
|
||||
<li><a href="#org4339c89">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org81158be">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0cb05c1">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga56603b" class="outline-2">
|
||||
<h2 id="orga56603b"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgfddb4de" class="outline-2">
|
||||
<h2 id="orgfddb4de"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org70eb101" class="outline-3">
|
||||
<h3 id="org70eb101"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgdcc115b" class="outline-3">
|
||||
<h3 id="orgdcc115b"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aed7c3" class="outline-2">
|
||||
<h2 id="org0aed7c3"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org63db589" class="outline-2">
|
||||
<h2 id="org63db589"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcc61602" class="outline-3">
|
||||
<h3 id="orgcc61602"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org81158be" class="outline-3">
|
||||
<h3 id="org81158be"><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
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgb153fa1"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org9cca8b3"><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>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4339c89" class="outline-3">
|
||||
<h3 id="org4339c89"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org0cb05c1" class="outline-3">
|
||||
<h3 id="org0cb05c1"><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
|
||||
@ -794,7 +794,7 @@ 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: 2022-11-24 Thu 15:23</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:55</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>
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<!-- 2022-12-01 Thu 08:55 -->
|
||||
<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="#orge0e172a">1. Context</a>
|
||||
<li><a href="#org4e90e1b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9fb054">1.1. Data structure</a></li>
|
||||
<li><a href="#org2d1666b">1.2. Access functions</a></li>
|
||||
<li><a href="#org6b241d1">1.1. Data structure</a></li>
|
||||
<li><a href="#org76cb242">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5397631">2. Computation</a>
|
||||
<li><a href="#org03c8e8f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga8f736c">2.1. Kinetic energy</a>
|
||||
<li><a href="#org39ed2d3">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf822fd2">2.1.1. Get</a></li>
|
||||
<li><a href="#org7e374f7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5b29f57">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgebd5ef6">2.1.4. Test</a></li>
|
||||
<li><a href="#org0d28860">2.1.1. Get</a></li>
|
||||
<li><a href="#org7515429">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9752852">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org08ed033">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5d17e4">2.2. Potential energy</a>
|
||||
<li><a href="#orgc21c83b">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga6fc2ec">2.2.1. Get</a></li>
|
||||
<li><a href="#org3a62c2e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5b9f452">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0a69156">2.2.4. Test</a></li>
|
||||
<li><a href="#org81f0994">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd7ab9ed">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgfac248b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0937140">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org761e024">2.3. Local energy</a>
|
||||
<li><a href="#org376bc6c">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgac3fe5f">2.3.1. Get</a></li>
|
||||
<li><a href="#org3884129">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5388c47">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org40f2e3b">2.3.4. Test</a></li>
|
||||
<li><a href="#org1d51429">2.3.1. Get</a></li>
|
||||
<li><a href="#org00c2197">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga2597fa">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgfe82a7d">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2877ee2">2.4. Drift vector</a>
|
||||
<li><a href="#org6e47a37">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6e324e">2.4.1. Get</a></li>
|
||||
<li><a href="#org42d8049">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9c4c991">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org1fdffdb">2.4.4. Test</a></li>
|
||||
<li><a href="#orge8635e4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf81a18a">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6716d2c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb20b93b">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-orge0e172a" class="outline-2">
|
||||
<h2 id="orge0e172a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4e90e1b" class="outline-2">
|
||||
<h2 id="org4e90e1b"><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-orgc9fb054" class="outline-3">
|
||||
<h3 id="orgc9fb054"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6b241d1" class="outline-3">
|
||||
<h3 id="org6b241d1"><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-org2d1666b" class="outline-3">
|
||||
<h3 id="org2d1666b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org76cb242" class="outline-3">
|
||||
<h3 id="org76cb242"><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-org5397631" class="outline-2">
|
||||
<h2 id="org5397631"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org03c8e8f" class="outline-2">
|
||||
<h2 id="org03c8e8f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga8f736c" class="outline-3">
|
||||
<h3 id="orga8f736c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org39ed2d3" class="outline-3">
|
||||
<h3 id="org39ed2d3"><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-orgf822fd2" class="outline-4">
|
||||
<h4 id="orgf822fd2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0d28860" class="outline-4">
|
||||
<h4 id="org0d28860"><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-org7e374f7" class="outline-4">
|
||||
<h4 id="org7e374f7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7515429" class="outline-4">
|
||||
<h4 id="org7515429"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b29f57" class="outline-4">
|
||||
<h4 id="org5b29f57"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org9752852" class="outline-4">
|
||||
<h4 id="org9752852"><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="org83c37d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c90a1e" 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-orgebd5ef6" class="outline-4">
|
||||
<h4 id="orgebd5ef6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org08ed033" class="outline-4">
|
||||
<h4 id="org08ed033"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge5d17e4" class="outline-3">
|
||||
<h3 id="orge5d17e4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgc21c83b" class="outline-3">
|
||||
<h3 id="orgc21c83b"><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-orga6fc2ec" class="outline-4">
|
||||
<h4 id="orga6fc2ec"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org81f0994" class="outline-4">
|
||||
<h4 id="org81f0994"><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-org3a62c2e" class="outline-4">
|
||||
<h4 id="org3a62c2e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd7ab9ed" class="outline-4">
|
||||
<h4 id="orgd7ab9ed"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b9f452" class="outline-4">
|
||||
<h4 id="org5b9f452"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgfac248b" class="outline-4">
|
||||
<h4 id="orgfac248b"><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="orga235f66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8667880" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a69156" class="outline-4">
|
||||
<h4 id="org0a69156"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0937140" class="outline-4">
|
||||
<h4 id="org0937140"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org761e024" class="outline-3">
|
||||
<h3 id="org761e024"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org376bc6c" class="outline-3">
|
||||
<h3 id="org376bc6c"><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-orgac3fe5f" class="outline-4">
|
||||
<h4 id="orgac3fe5f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1d51429" class="outline-4">
|
||||
<h4 id="org1d51429"><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-org3884129" class="outline-4">
|
||||
<h4 id="org3884129"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org00c2197" class="outline-4">
|
||||
<h4 id="org00c2197"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5388c47" class="outline-4">
|
||||
<h4 id="org5388c47"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orga2597fa" class="outline-4">
|
||||
<h4 id="orga2597fa"><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="orge3d45f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7bf6e49" 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-org40f2e3b" class="outline-4">
|
||||
<h4 id="org40f2e3b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgfe82a7d" class="outline-4">
|
||||
<h4 id="orgfe82a7d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2877ee2" class="outline-3">
|
||||
<h3 id="org2877ee2"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6e47a37" class="outline-3">
|
||||
<h3 id="org6e47a37"><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-orgd6e324e" class="outline-4">
|
||||
<h4 id="orgd6e324e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge8635e4" class="outline-4">
|
||||
<h4 id="orge8635e4"><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-org42d8049" class="outline-4">
|
||||
<h4 id="org42d8049"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf81a18a" class="outline-4">
|
||||
<h4 id="orgf81a18a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c4c991" class="outline-4">
|
||||
<h4 id="org9c4c991"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org6716d2c" class="outline-4">
|
||||
<h4 id="org6716d2c"><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="org33e92c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8498634" 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-org1fdffdb" class="outline-4">
|
||||
<h4 id="org1fdffdb"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgb20b93b" class="outline-4">
|
||||
<h4 id="orgb20b93b"><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: 2022-11-24 Thu 15:23</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:55</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>
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#orge089129">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2e3fc9d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd893ffe">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgecfa859">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgbbe9ad0">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgba8bab6">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcba98d1">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org97f0ab7">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge089129" class="outline-2">
|
||||
<h2 id="orge089129"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgbbe9ad0" class="outline-2">
|
||||
<h2 id="orgbbe9ad0"><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-org2e3fc9d" class="outline-2">
|
||||
<h2 id="org2e3fc9d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgba8bab6" class="outline-2">
|
||||
<h2 id="orgba8bab6"><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-orgd893ffe" class="outline-2">
|
||||
<h2 id="orgd893ffe"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcba98d1" class="outline-2">
|
||||
<h2 id="orgcba98d1"><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
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgecfa859" class="outline-2">
|
||||
<h2 id="orgecfa859"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org97f0ab7" class="outline-2">
|
||||
<h2 id="org97f0ab7"><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
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
134
qmckl_mo.html
134
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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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>
|
||||
@ -324,54 +324,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4cb5bf0">1. Context</a>
|
||||
<li><a href="#org688403c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org02f744d">1.1. Data structure</a></li>
|
||||
<li><a href="#org679b939">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga209352">1.3. Access functions</a>
|
||||
<li><a href="#orgc8432e3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd88908e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org3f0a80d">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6b6ed5c">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf7bd663">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5aa99cc">1.4. Update</a>
|
||||
<li><a href="#org243e572">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1a4211">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org06eb0af">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcba0c75">2. Computation</a>
|
||||
<li><a href="#org15a7237">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb524e7a">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgf7cdd18">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc77df4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfa8a3b8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2ef7abb">2.1.3. Compute</a></li>
|
||||
<li><a href="#org440abb3">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org1fbe3b9">2.1.1. Get</a></li>
|
||||
<li><a href="#org24b292d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1db8ac3">2.1.3. Compute</a></li>
|
||||
<li><a href="#org753d33b">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b02af0">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf2673b3">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org5402828">2.2.1. Get</a></li>
|
||||
<li><a href="#org8266db4">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb5ff40a">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf1cccb5">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org90e99c6">2.2.1. Get</a></li>
|
||||
<li><a href="#org8720b2f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2497502">2.2.3. Compute</a></li>
|
||||
<li><a href="#org374a67e">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0a20cd">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orga348f46">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0265af7">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#orgea05702">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6650ea">2.4. Test</a></li>
|
||||
<li><a href="#orgaec0933">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cb5bf0" class="outline-2">
|
||||
<h2 id="org4cb5bf0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org688403c" class="outline-2">
|
||||
<h2 id="org688403c"><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:
|
||||
@ -451,8 +451,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02f744d" class="outline-3">
|
||||
<h3 id="org02f744d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc8432e3" class="outline-3">
|
||||
<h3 id="orgc8432e3"><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> {
|
||||
@ -504,8 +504,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org679b939" class="outline-3">
|
||||
<h3 id="org679b939"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd88908e" class="outline-3">
|
||||
<h3 id="orgd88908e"><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
|
||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga209352" class="outline-3">
|
||||
<h3 id="orga209352"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org3f0a80d" class="outline-3">
|
||||
<h3 id="org3f0a80d"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b6ed5c" class="outline-4">
|
||||
<h4 id="org6b6ed5c"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf7bd663" class="outline-4">
|
||||
<h4 id="orgf7bd663"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aa99cc" class="outline-3">
|
||||
<h3 id="org5aa99cc"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org243e572" class="outline-3">
|
||||
<h3 id="org243e572"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -566,22 +566,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a4211" class="outline-4">
|
||||
<h4 id="orgd1a4211"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org06eb0af" class="outline-4">
|
||||
<h4 id="org06eb0af"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcba0c75" class="outline-2">
|
||||
<h2 id="orgcba0c75"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org15a7237" class="outline-2">
|
||||
<h2 id="org15a7237"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb524e7a" class="outline-3">
|
||||
<h3 id="orgb524e7a"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgf7cdd18" class="outline-3">
|
||||
<h3 id="orgf7cdd18"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgdc77df4" class="outline-4">
|
||||
<h4 id="orgdc77df4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1fbe3b9" class="outline-4">
|
||||
<h4 id="org1fbe3b9"><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>
|
||||
@ -605,8 +605,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa8a3b8" class="outline-4">
|
||||
<h4 id="orgfa8a3b8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org24b292d" class="outline-4">
|
||||
<h4 id="org24b292d"><span class="section-number-4">2.1.2</span> Provide</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -691,10 +691,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ef7abb" class="outline-4">
|
||||
<h4 id="org2ef7abb"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org1db8ac3" class="outline-4">
|
||||
<h4 id="org1db8ac3"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org6e0f972" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org146d83b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -868,8 +868,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org440abb3" class="outline-4">
|
||||
<h4 id="org440abb3"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org753d33b" class="outline-4">
|
||||
<h4 id="org753d33b"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -962,12 +962,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b02af0" class="outline-3">
|
||||
<h3 id="org7b02af0"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf2673b3" class="outline-3">
|
||||
<h3 id="orgf2673b3"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org5402828" class="outline-4">
|
||||
<h4 id="org5402828"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org90e99c6" class="outline-4">
|
||||
<h4 id="org90e99c6"><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>
|
||||
@ -991,8 +991,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8266db4" class="outline-4">
|
||||
<h4 id="org8266db4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8720b2f" class="outline-4">
|
||||
<h4 id="org8720b2f"><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_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1076,10 +1076,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5ff40a" class="outline-4">
|
||||
<h4 id="orgb5ff40a"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org2497502" class="outline-4">
|
||||
<h4 id="org2497502"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org0eda74e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51145f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1251,8 +1251,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1cccb5" class="outline-4">
|
||||
<h4 id="orgf1cccb5"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org374a67e" class="outline-4">
|
||||
<h4 id="org374a67e"><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
|
||||
@ -1398,8 +1398,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0a20cd" class="outline-3">
|
||||
<h3 id="orgf0a20cd"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orga348f46" class="outline-3">
|
||||
<h3 id="orga348f46"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -1416,19 +1416,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0265af7" class="outline-4">
|
||||
<h4 id="org0265af7"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgea05702" class="outline-4">
|
||||
<h4 id="orgea05702"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6650ea" class="outline-3">
|
||||
<h3 id="orgd6650ea"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgaec0933" class="outline-3">
|
||||
<h3 id="orgaec0933"><span class="section-number-3">2.4</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#org9605677">1. Context</a>
|
||||
<li><a href="#orgec3c86e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1752a9">1.1. Data structure</a></li>
|
||||
<li><a href="#org5f4171e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfdedd74">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbad16c2">1.4. Test</a></li>
|
||||
<li><a href="#org27536f6">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f551de">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb5d3b3a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc7b0edc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b73d17">2. Computation</a>
|
||||
<li><a href="#org87f9da2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org00fb290">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org380f8b0">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5e8f7a5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc2dfed9">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc4b1d21">2.1.3. Test</a></li>
|
||||
<li><a href="#org17bd676">2.1.1. Get</a></li>
|
||||
<li><a href="#org2e8663b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc17c6c2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4632e8">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org1c96e9f">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgafe003c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgee696ee">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge16873d">2.2.3. Test</a></li>
|
||||
<li><a href="#org083f0b1">2.2.1. Get</a></li>
|
||||
<li><a href="#org9843c2a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0a9979d">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-org9605677" class="outline-2">
|
||||
<h2 id="org9605677"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgec3c86e" class="outline-2">
|
||||
<h2 id="orgec3c86e"><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-orgf1752a9" class="outline-3">
|
||||
<h3 id="orgf1752a9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org27536f6" class="outline-3">
|
||||
<h3 id="org27536f6"><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-org5f4171e" class="outline-3">
|
||||
<h3 id="org5f4171e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3f551de" class="outline-3">
|
||||
<h3 id="org3f551de"><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-orgfdedd74" class="outline-3">
|
||||
<h3 id="orgfdedd74"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb5d3b3a" class="outline-3">
|
||||
<h3 id="orgb5d3b3a"><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-orgbad16c2" class="outline-3">
|
||||
<h3 id="orgbad16c2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc7b0edc" class="outline-3">
|
||||
<h3 id="orgc7b0edc"><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-org0b73d17" class="outline-2">
|
||||
<h2 id="org0b73d17"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org87f9da2" class="outline-2">
|
||||
<h2 id="org87f9da2"><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-org00fb290" class="outline-3">
|
||||
<h3 id="org00fb290"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org380f8b0" class="outline-3">
|
||||
<h3 id="org380f8b0"><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-org5e8f7a5" class="outline-4">
|
||||
<h4 id="org5e8f7a5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org17bd676" class="outline-4">
|
||||
<h4 id="org17bd676"><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-orgc2dfed9" class="outline-4">
|
||||
<h4 id="orgc2dfed9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2e8663b" class="outline-4">
|
||||
<h4 id="org2e8663b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1bc510a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8c6590" 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-orgc4b1d21" class="outline-4">
|
||||
<h4 id="orgc4b1d21"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc17c6c2" class="outline-4">
|
||||
<h4 id="orgc17c6c2"><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-orge4632e8" class="outline-3">
|
||||
<h3 id="orge4632e8"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org1c96e9f" class="outline-3">
|
||||
<h3 id="org1c96e9f"><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-orgafe003c" class="outline-4">
|
||||
<h4 id="orgafe003c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org083f0b1" class="outline-4">
|
||||
<h4 id="org083f0b1"><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-orgee696ee" class="outline-4">
|
||||
<h4 id="orgee696ee"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9843c2a" class="outline-4">
|
||||
<h4 id="org9843c2a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5faf3a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb4e0bce" 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-orge16873d" class="outline-4">
|
||||
<h4 id="orge16873d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0a9979d" class="outline-4">
|
||||
<h4 id="org0a9979d"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#org1510c1c">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0db6a2d">2. Precision</a></li>
|
||||
<li><a href="#org975c879">3. Range</a></li>
|
||||
<li><a href="#org37ffe6c">4. Helper functions</a></li>
|
||||
<li><a href="#org78ad920">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0a5a4de">2. Precision</a></li>
|
||||
<li><a href="#org4e657fd">3. Range</a></li>
|
||||
<li><a href="#org51cc201">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1510c1c" class="outline-2">
|
||||
<h2 id="org1510c1c"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org78ad920" class="outline-2">
|
||||
<h2 id="org78ad920"><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="org5276e42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5563a6f" 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-org0db6a2d" class="outline-2">
|
||||
<h2 id="org0db6a2d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org0a5a4de" class="outline-2">
|
||||
<h2 id="org0a5a4de"><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-org975c879" class="outline-2">
|
||||
<h2 id="org975c879"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org4e657fd" class="outline-2">
|
||||
<h2 id="org4e657fd"><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-org37ffe6c" class="outline-2">
|
||||
<h2 id="org37ffe6c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org51cc201" class="outline-2">
|
||||
<h2 id="org51cc201"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#orga0b3028">1. Context</a>
|
||||
<li><a href="#orgb647087">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3e6c849">1.1. Data structure</a></li>
|
||||
<li><a href="#org057247b">1.2. Access functions</a>
|
||||
<li><a href="#org40b3e4c">1.1. Data structure</a></li>
|
||||
<li><a href="#org80a66f9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgaeac554">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgb4ae1ea">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org2ab8bf8">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org452cf2c">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge79c4c3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6965350">1.4. Test</a></li>
|
||||
<li><a href="#org82c188c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org85b7b83">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0b3028" class="outline-2">
|
||||
<h2 id="orga0b3028"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb647087" class="outline-2">
|
||||
<h2 id="orgb647087"><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-org3e6c849" class="outline-3">
|
||||
<h3 id="org3e6c849"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org40b3e4c" class="outline-3">
|
||||
<h3 id="org40b3e4c"><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-org057247b" class="outline-3">
|
||||
<h3 id="org057247b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org80a66f9" class="outline-3">
|
||||
<h3 id="org80a66f9"><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-orgaeac554" class="outline-4">
|
||||
<h4 id="orgaeac554"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org2ab8bf8" class="outline-4">
|
||||
<h4 id="org2ab8bf8"><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-orgb4ae1ea" class="outline-4">
|
||||
<h4 id="orgb4ae1ea"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org452cf2c" class="outline-4">
|
||||
<h4 id="org452cf2c"><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-orge79c4c3" class="outline-3">
|
||||
<h3 id="orge79c4c3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org82c188c" class="outline-3">
|
||||
<h3 id="org82c188c"><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-org6965350" class="outline-3">
|
||||
<h3 id="org6965350"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org85b7b83" class="outline-3">
|
||||
<h3 id="org85b7b83"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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>
|
||||
@ -346,86 +346,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga09f36d">1. Headers</a></li>
|
||||
<li><a href="#orgc4ad4cc">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org988838e">1. Headers</a></li>
|
||||
<li><a href="#orgb7748bb">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org8df276f">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orga13e8e0">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaad3940">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga28255f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd011844">2.1.3. C source</a></li>
|
||||
<li><a href="#orgea48376">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge493b30">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org272c587">2.1.2. C header</a></li>
|
||||
<li><a href="#org84d19c7">2.1.3. C source</a></li>
|
||||
<li><a href="#orge403151">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2185bd5">3. Woodbury 2x2</a>
|
||||
<li><a href="#org4706f6a">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org7c83e8b">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org87b5705">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org83baa06">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org19b94b7">3.1.2. C header</a></li>
|
||||
<li><a href="#org4a619a4">3.1.3. C source</a></li>
|
||||
<li><a href="#orge394c18">3.1.4. Performance</a></li>
|
||||
<li><a href="#org15f1fa1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org6f2cb86">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdd33ca5">3.1.3. C source</a></li>
|
||||
<li><a href="#org17a4c9e">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcaba0ce">4. Woodbury 3x3</a>
|
||||
<li><a href="#org8e078c6">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org6814f23">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org07c6f59">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org26202cb">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orga68ed15">4.1.2. C header</a></li>
|
||||
<li><a href="#org4f4e7cf">4.1.3. C source</a></li>
|
||||
<li><a href="#orgf8bbfa2">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgaa89e00">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org00f5e80">4.1.2. C header</a></li>
|
||||
<li><a href="#org54925f8">4.1.3. C source</a></li>
|
||||
<li><a href="#org31825e4">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b6a577">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org5750fd5">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5065ce6">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgcb790a3">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org35b3b97">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org53eab2c">5.1.2. C header</a></li>
|
||||
<li><a href="#org310ca55">5.1.3. C source</a></li>
|
||||
<li><a href="#org40b64c6">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge07459c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org059fe64">5.1.2. C header</a></li>
|
||||
<li><a href="#org7b97549">5.1.3. C source</a></li>
|
||||
<li><a href="#org667fbb0">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2cd8348">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org52a9511">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org6107eb1">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgf6c1491">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org00b1918">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org84a8104">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf62d339">6.1.3. C source</a></li>
|
||||
<li><a href="#orgfe225d6">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org0d0a09a">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc8b4532">6.1.2. C header</a></li>
|
||||
<li><a href="#orgdcb6c80">6.1.3. C source</a></li>
|
||||
<li><a href="#org47bc58a">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3371912">7. Helper Functions</a>
|
||||
<li><a href="#orgf6d40d6">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7161ed">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgeca2951">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5b9d99a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4a96b9">7.1.2. C header</a></li>
|
||||
<li><a href="#orgf67ad33">7.1.3. C source</a></li>
|
||||
<li><a href="#org742b9d9">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgf06a08e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org8eec518">7.1.2. C header</a></li>
|
||||
<li><a href="#orgc423ee0">7.1.3. C source</a></li>
|
||||
<li><a href="#orga510b1d">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org96d774d">8. End of files</a></li>
|
||||
<li><a href="#org0a330e2">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09f36d" class="outline-2">
|
||||
<h2 id="orga09f36d"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org988838e" class="outline-2">
|
||||
<h2 id="org988838e"><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>
|
||||
@ -444,12 +444,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4ad4cc" class="outline-2">
|
||||
<h2 id="orgc4ad4cc"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgb7748bb" class="outline-2">
|
||||
<h2 id="orgb7748bb"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8df276f" class="outline-3">
|
||||
<h3 id="org8df276f"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orga13e8e0" class="outline-3">
|
||||
<h3 id="orga13e8e0"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -491,7 +491,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org02c9ad9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98cf9b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -570,8 +570,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaad3940" class="outline-4">
|
||||
<h4 id="orgaad3940"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge493b30" class="outline-4">
|
||||
<h4 id="orge493b30"><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>
|
||||
@ -586,8 +586,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga28255f" class="outline-4">
|
||||
<h4 id="orga28255f"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org272c587" class="outline-4">
|
||||
<h4 id="org272c587"><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_sherman_morrison</span> (
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd011844" class="outline-4">
|
||||
<h4 id="orgd011844"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org84d19c7" class="outline-4">
|
||||
<h4 id="org84d19c7"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -676,8 +676,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea48376" class="outline-4">
|
||||
<h4 id="orgea48376"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge403151" class="outline-4">
|
||||
<h4 id="orge403151"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -689,12 +689,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2185bd5" class="outline-2">
|
||||
<h2 id="org2185bd5"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org4706f6a" class="outline-2">
|
||||
<h2 id="org4706f6a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7c83e8b" class="outline-3">
|
||||
<h3 id="org7c83e8b"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org87b5705" class="outline-3">
|
||||
<h3 id="org87b5705"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -718,7 +718,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org3e1bfbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org532d1d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83baa06" class="outline-4">
|
||||
<h4 id="org83baa06"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org15f1fa1" class="outline-4">
|
||||
<h4 id="org15f1fa1"><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>
|
||||
@ -805,8 +805,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19b94b7" class="outline-4">
|
||||
<h4 id="org19b94b7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6f2cb86" class="outline-4">
|
||||
<h4 id="org6f2cb86"><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_woodbury_2</span> (
|
||||
@ -823,8 +823,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a619a4" class="outline-4">
|
||||
<h4 id="org4a619a4"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdd33ca5" class="outline-4">
|
||||
<h4 id="orgdd33ca5"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -911,8 +911,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge394c18" class="outline-4">
|
||||
<h4 id="orge394c18"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org17a4c9e" class="outline-4">
|
||||
<h4 id="org17a4c9e"><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 most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -923,12 +923,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaba0ce" class="outline-2">
|
||||
<h2 id="orgcaba0ce"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org8e078c6" class="outline-2">
|
||||
<h2 id="org8e078c6"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6814f23" class="outline-3">
|
||||
<h3 id="org6814f23"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org07c6f59" class="outline-3">
|
||||
<h3 id="org07c6f59"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -949,7 +949,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org6c259f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org607c1fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1021,8 +1021,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26202cb" class="outline-4">
|
||||
<h4 id="org26202cb"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaa89e00" class="outline-4">
|
||||
<h4 id="orgaa89e00"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1036,8 +1036,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga68ed15" class="outline-4">
|
||||
<h4 id="orga68ed15"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org00f5e80" class="outline-4">
|
||||
<h4 id="org00f5e80"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1054,8 +1054,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f4e7cf" class="outline-4">
|
||||
<h4 id="org4f4e7cf"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org54925f8" class="outline-4">
|
||||
<h4 id="org54925f8"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1157,8 +1157,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8bbfa2" class="outline-4">
|
||||
<h4 id="orgf8bbfa2"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org31825e4" class="outline-4">
|
||||
<h4 id="org31825e4"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1169,12 +1169,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b6a577" class="outline-2">
|
||||
<h2 id="org2b6a577"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org5750fd5" class="outline-2">
|
||||
<h2 id="org5750fd5"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org5065ce6" class="outline-3">
|
||||
<h3 id="org5065ce6"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgcb790a3" class="outline-3">
|
||||
<h3 id="orgcb790a3"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1196,7 +1196,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org6265c44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53594ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1280,8 +1280,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org35b3b97" class="outline-4">
|
||||
<h4 id="org35b3b97"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge07459c" class="outline-4">
|
||||
<h4 id="orge07459c"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1296,8 +1296,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53eab2c" class="outline-4">
|
||||
<h4 id="org53eab2c"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org059fe64" class="outline-4">
|
||||
<h4 id="org059fe64"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1315,8 +1315,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org310ca55" class="outline-4">
|
||||
<h4 id="org310ca55"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7b97549" class="outline-4">
|
||||
<h4 id="org7b97549"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1356,8 +1356,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40b64c6" class="outline-4">
|
||||
<h4 id="org40b64c6"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org667fbb0" class="outline-4">
|
||||
<h4 id="org667fbb0"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1367,12 +1367,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cd8348" class="outline-2">
|
||||
<h2 id="org2cd8348"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org52a9511" class="outline-2">
|
||||
<h2 id="org52a9511"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org6107eb1" class="outline-3">
|
||||
<h3 id="org6107eb1"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgf6c1491" class="outline-3">
|
||||
<h3 id="orgf6c1491"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1387,7 +1387,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org8b72a00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2780988" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org00b1918" class="outline-4">
|
||||
<h4 id="org00b1918"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0d0a09a" class="outline-4">
|
||||
<h4 id="org0d0a09a"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1483,8 +1483,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84a8104" class="outline-4">
|
||||
<h4 id="org84a8104"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc8b4532" class="outline-4">
|
||||
<h4 id="orgc8b4532"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1502,8 +1502,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf62d339" class="outline-4">
|
||||
<h4 id="orgf62d339"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdcb6c80" class="outline-4">
|
||||
<h4 id="orgdcb6c80"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1581,8 +1581,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe225d6" class="outline-4">
|
||||
<h4 id="orgfe225d6"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org47bc58a" class="outline-4">
|
||||
<h4 id="org47bc58a"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1592,8 +1592,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3371912" class="outline-2">
|
||||
<h2 id="org3371912"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf6d40d6" class="outline-2">
|
||||
<h2 id="orgf6d40d6"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1601,8 +1601,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7161ed" class="outline-3">
|
||||
<h3 id="orgc7161ed"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgeca2951" class="outline-3">
|
||||
<h3 id="orgeca2951"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1622,7 +1622,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgdc9cac5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ebea07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1716,8 +1716,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b9d99a" class="outline-4">
|
||||
<h4 id="org5b9d99a"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf06a08e" class="outline-4">
|
||||
<h4 id="orgf06a08e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1734,8 +1734,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4a96b9" class="outline-4">
|
||||
<h4 id="orgc4a96b9"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8eec518" class="outline-4">
|
||||
<h4 id="org8eec518"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1755,8 +1755,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf67ad33" class="outline-4">
|
||||
<h4 id="orgf67ad33"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc423ee0" class="outline-4">
|
||||
<h4 id="orgc423ee0"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1834,8 +1834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org742b9d9" class="outline-4">
|
||||
<h4 id="org742b9d9"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga510b1d" class="outline-4">
|
||||
<h4 id="orga510b1d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1846,8 +1846,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96d774d" class="outline-2">
|
||||
<h2 id="org96d774d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org0a330e2" class="outline-2">
|
||||
<h2 id="org0a330e2"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<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);
|
||||
@ -1861,7 +1861,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<!-- 2022-12-01 Thu 08:55 -->
|
||||
<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="#org71a2b6c">1. CHBrClF</a>
|
||||
<li><a href="#org8502f3a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org637b8bd">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4230ffd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org75281bf">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1cc0218">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org6cce0fd">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7f8aae2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3c044df">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgbf91718">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2eac884">2. N2</a>
|
||||
<li><a href="#orgcf93802">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org5cd3ea7">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4a9212d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org93c797c">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org52178f8">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga965a11">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1010ac4">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71a2b6c" class="outline-2">
|
||||
<h2 id="org71a2b6c"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org8502f3a" class="outline-2">
|
||||
<h2 id="org8502f3a"><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-org637b8bd" class="outline-3">
|
||||
<h3 id="org637b8bd"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6cce0fd" class="outline-3">
|
||||
<h3 id="org6cce0fd"><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-org4230ffd" class="outline-3">
|
||||
<h3 id="org4230ffd"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7f8aae2" class="outline-3">
|
||||
<h3 id="org7f8aae2"><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-org75281bf" class="outline-3">
|
||||
<h3 id="org75281bf"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org3c044df" class="outline-3">
|
||||
<h3 id="org3c044df"><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-org1cc0218" class="outline-3">
|
||||
<h3 id="org1cc0218"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgbf91718" class="outline-3">
|
||||
<h3 id="orgbf91718"><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-org2eac884" class="outline-2">
|
||||
<h2 id="org2eac884"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgcf93802" class="outline-2">
|
||||
<h2 id="orgcf93802"><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-org5cd3ea7" class="outline-3">
|
||||
<h3 id="org5cd3ea7"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org52178f8" class="outline-3">
|
||||
<h3 id="org52178f8"><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-org4a9212d" class="outline-3">
|
||||
<h3 id="org4a9212d"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga965a11" class="outline-3">
|
||||
<h3 id="orga965a11"><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-org93c797c" class="outline-3">
|
||||
<h3 id="org93c797c"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org1010ac4" class="outline-3">
|
||||
<h3 id="org1010ac4"><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: 2022-11-24 Thu 15:23</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:55</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#org5569b48">1. Local functions</a>
|
||||
<li><a href="#org3b4a9bf">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org45db0cc">1.1. Open file</a></li>
|
||||
<li><a href="#org7fd6de0">1.2. Electron</a></li>
|
||||
<li><a href="#orgef7b3b5">1.3. Nucleus</a>
|
||||
<li><a href="#org97b01d9">1.1. Open file</a></li>
|
||||
<li><a href="#org7192988">1.2. Electron</a></li>
|
||||
<li><a href="#org4c011e6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org12d8559">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org990460e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgdb30b96">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org9c573d9">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org965bc93">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org502abf8">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a68a73">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org0a07fdd">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org1fdf3e1">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3b90670">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2beb9fb">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga894cd0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4741e6f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org148a94a">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org10f4382">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org934276d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org87f5c85">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf353169">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga87d376">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8da3d79">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org75bf3be">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6287f82">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd38db21">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0ce42b8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org63447f1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgaa3272e">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org420d05d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge137fb2">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgeb1c596">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org029d9c5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgca96c33">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org6d3a323">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbf85406">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgd964e81">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org4b29a85">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgeaa9e9e">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ac77e5">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org43bf6f8">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org2825e67">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9d2a29c">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgb87a835">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd4f31dd">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6219ca9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgd99dfc3">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce19718">2. Read everything</a></li>
|
||||
<li><a href="#org7f015c8">3. Test</a>
|
||||
<li><a href="#org5023d8d">2. Read everything</a></li>
|
||||
<li><a href="#orgbafb5fa">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org11d379f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgea8de8f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf5b7619">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgcab96a3">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgab1b1a6">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org97fa541">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org8d3706c">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgcf86b10">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-org5569b48" class="outline-2">
|
||||
<h2 id="org5569b48"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3b4a9bf" class="outline-2">
|
||||
<h2 id="org3b4a9bf"><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-org45db0cc" class="outline-3">
|
||||
<h3 id="org45db0cc"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org97b01d9" class="outline-3">
|
||||
<h3 id="org97b01d9"><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-org7fd6de0" class="outline-3">
|
||||
<h3 id="org7fd6de0"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org7192988" class="outline-3">
|
||||
<h3 id="org7192988"><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-orgef7b3b5" class="outline-3">
|
||||
<h3 id="orgef7b3b5"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org4c011e6" class="outline-3">
|
||||
<h3 id="org4c011e6"><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-org12d8559" class="outline-4">
|
||||
<h4 id="org12d8559"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org9c573d9" class="outline-4">
|
||||
<h4 id="org9c573d9"><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-org990460e" class="outline-4">
|
||||
<h4 id="org990460e"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org965bc93" class="outline-4">
|
||||
<h4 id="org965bc93"><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-orgdb30b96" class="outline-4">
|
||||
<h4 id="orgdb30b96"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org502abf8" class="outline-4">
|
||||
<h4 id="org502abf8"><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-org9a68a73" class="outline-3">
|
||||
<h3 id="org9a68a73"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org0a07fdd" class="outline-3">
|
||||
<h3 id="org0a07fdd"><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-org1fdf3e1" class="outline-4">
|
||||
<h4 id="org1fdf3e1"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd38db21" class="outline-4">
|
||||
<h4 id="orgd38db21"><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-org3b90670" class="outline-4">
|
||||
<h4 id="org3b90670"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0ce42b8" class="outline-4">
|
||||
<h4 id="org0ce42b8"><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-org2beb9fb" class="outline-4">
|
||||
<h4 id="org2beb9fb"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org63447f1" class="outline-4">
|
||||
<h4 id="org63447f1"><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-orga894cd0" class="outline-4">
|
||||
<h4 id="orga894cd0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgaa3272e" class="outline-4">
|
||||
<h4 id="orgaa3272e"><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-org4741e6f" class="outline-4">
|
||||
<h4 id="org4741e6f"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org420d05d" class="outline-4">
|
||||
<h4 id="org420d05d"><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-org148a94a" class="outline-4">
|
||||
<h4 id="org148a94a"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orge137fb2" class="outline-4">
|
||||
<h4 id="orge137fb2"><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-org10f4382" class="outline-4">
|
||||
<h4 id="org10f4382"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgeb1c596" class="outline-4">
|
||||
<h4 id="orgeb1c596"><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-org934276d" class="outline-4">
|
||||
<h4 id="org934276d"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org029d9c5" class="outline-4">
|
||||
<h4 id="org029d9c5"><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-org87f5c85" class="outline-4">
|
||||
<h4 id="org87f5c85"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgca96c33" class="outline-4">
|
||||
<h4 id="orgca96c33"><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-orgf353169" class="outline-4">
|
||||
<h4 id="orgf353169"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org6d3a323" class="outline-4">
|
||||
<h4 id="org6d3a323"><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-orga87d376" class="outline-4">
|
||||
<h4 id="orga87d376"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgbf85406" class="outline-4">
|
||||
<h4 id="orgbf85406"><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-org8da3d79" class="outline-4">
|
||||
<h4 id="org8da3d79"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgd964e81" class="outline-4">
|
||||
<h4 id="orgd964e81"><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-org75bf3be" class="outline-4">
|
||||
<h4 id="org75bf3be"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org4b29a85" class="outline-4">
|
||||
<h4 id="org4b29a85"><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-org6287f82" class="outline-4">
|
||||
<h4 id="org6287f82"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgeaa9e9e" class="outline-4">
|
||||
<h4 id="orgeaa9e9e"><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-org9ac77e5" class="outline-3">
|
||||
<h3 id="org9ac77e5"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org43bf6f8" class="outline-3">
|
||||
<h3 id="org43bf6f8"><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-org2825e67" class="outline-4">
|
||||
<h4 id="org2825e67"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgb87a835" class="outline-4">
|
||||
<h4 id="orgb87a835"><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-org9d2a29c" class="outline-4">
|
||||
<h4 id="org9d2a29c"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgd4f31dd" class="outline-4">
|
||||
<h4 id="orgd4f31dd"><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-org6219ca9" class="outline-3">
|
||||
<h3 id="org6219ca9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgd99dfc3" class="outline-3">
|
||||
<h3 id="orgd99dfc3"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgce19718" class="outline-2">
|
||||
<h2 id="orgce19718"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org5023d8d" class="outline-2">
|
||||
<h2 id="org5023d8d"><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-org7f015c8" class="outline-2">
|
||||
<h2 id="org7f015c8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgbafb5fa" class="outline-2">
|
||||
<h2 id="orgbafb5fa"><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-org11d379f" class="outline-4">
|
||||
<h4 id="org11d379f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgab1b1a6" class="outline-4">
|
||||
<h4 id="orgab1b1a6"><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-orgea8de8f" class="outline-4">
|
||||
<h4 id="orgea8de8f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org97fa541" class="outline-4">
|
||||
<h4 id="org97fa541"><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-orgf5b7619" class="outline-4">
|
||||
<h4 id="orgf5b7619"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org8d3706c" class="outline-4">
|
||||
<h4 id="org8d3706c"><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-orgcab96a3" class="outline-4">
|
||||
<h4 id="orgcab96a3"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgcf86b10" class="outline-4">
|
||||
<h4 id="orgcf86b10"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</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>
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<!-- 2022-12-01 Thu 08:54 -->
|
||||
<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="#orgfdbfaab">1. Verificarlo probes</a>
|
||||
<li><a href="#org7f0e060">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org64fb172">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6b77434">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3a4eb3b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8599375">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0818d43">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge413e17">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd7be547">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org578b8a0">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3631fb2">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb8aff8f">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="#org5d1cfd3">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org04fbe2f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdbfaab" class="outline-2">
|
||||
<h2 id="orgfdbfaab"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org7f0e060" class="outline-2">
|
||||
<h2 id="org7f0e060"><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-org64fb172" class="outline-3">
|
||||
<h3 id="org64fb172"><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-orge413e17" class="outline-3">
|
||||
<h3 id="orge413e17"><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-org6b77434" class="outline-3">
|
||||
<h3 id="org6b77434"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgd7be547" class="outline-3">
|
||||
<h3 id="orgd7be547"><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-org3a4eb3b" class="outline-3">
|
||||
<h3 id="org3a4eb3b"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org578b8a0" class="outline-3">
|
||||
<h3 id="org578b8a0"><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-org8599375" class="outline-3">
|
||||
<h3 id="org8599375"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org3631fb2" class="outline-3">
|
||||
<h3 id="org3631fb2"><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-org0818d43" class="outline-3">
|
||||
<h3 id="org0818d43"><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-orgb8aff8f" class="outline-3">
|
||||
<h3 id="orgb8aff8f"><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-org5d1cfd3" class="outline-2">
|
||||
<h2 id="org5d1cfd3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org04fbe2f" class="outline-2">
|
||||
<h2 id="org04fbe2f"><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: 2022-11-24 Thu 15:22</p>
|
||||
<p class="date">Created: 2022-12-01 Thu 08:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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