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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-01-20 Fri 17:50 -->
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<!-- 2023-01-25 Wed 10:04 -->
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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: 2023-01-20 Fri 17:50</p>
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||||
<p class="date">Created: 2023-01-25 Wed 10:04</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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<!-- 2023-01-20 Fri 17:50 -->
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||||
<!-- 2023-01-25 Wed 10:04 -->
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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">
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||||
<ul>
|
||||
<li><a href="#org277cebd">1. Installing QMCkl</a>
|
||||
<li><a href="#org5bc7a03">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org2d068cf">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orged06818">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org3dacbc5">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org32792ad">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="#org76aba87">2. Using QMCkl</a></li>
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||||
<li><a href="#orgeafaf15">3. Developing in QMCkl</a>
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||||
<li><a href="#org34858ea">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc48a730">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org25ce3d2">3.1. Literate programming</a></li>
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||||
<li><a href="#org03814ea">3.2. Source code editing</a></li>
|
||||
<li><a href="#org5f19c02">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org6a378fd">3.4. Coding rules</a></li>
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||||
<li><a href="#orgf012524">3.5. Design of the library</a></li>
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<li><a href="#org7e744d3">3.6. Naming conventions</a></li>
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||||
<li><a href="#org88dc59a">3.7. Application programming interface</a></li>
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||||
<li><a href="#org71d44a9">3.8. Global state</a></li>
|
||||
<li><a href="#org2ddea23">3.9. Headers</a></li>
|
||||
<li><a href="#org5ad214a">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgdd77021">3.11. High-level functions</a></li>
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||||
<li><a href="#org4439bd7">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgeb50446">3.13. Algorithms</a></li>
|
||||
<li><a href="#org8dfed2e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org81c2eef">3.2. Source code editing</a></li>
|
||||
<li><a href="#org5fff621">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5873d73">3.4. Coding rules</a></li>
|
||||
<li><a href="#org752ed36">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgec9b35f">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org77dd9d5">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgf01119e">3.8. Global state</a></li>
|
||||
<li><a href="#org080017f">3.9. Headers</a></li>
|
||||
<li><a href="#orga9ea469">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd2fff00">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgb54ea5d">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgf58e523">3.13. Algorithms</a></li>
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||||
</ul>
|
||||
</li>
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||||
</ul>
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</div>
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||||
</div>
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|
||||
<div id="outline-container-org277cebd" class="outline-2">
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||||
<h2 id="org277cebd"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org5bc7a03" class="outline-2">
|
||||
<h2 id="org5bc7a03"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org2d068cf" class="outline-3">
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||||
<h3 id="org2d068cf"><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-org3dacbc5" class="outline-3">
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||||
<h3 id="org3dacbc5"><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-orged06818" class="outline-3">
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||||
<h3 id="orged06818"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org32792ad" class="outline-3">
|
||||
<h3 id="org32792ad"><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>
|
||||
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-org76aba87" class="outline-2">
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<h2 id="org76aba87"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org34858ea" class="outline-2">
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||||
<h2 id="org34858ea"><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>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-orgeafaf15" class="outline-2">
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||||
<h2 id="orgeafaf15"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc48a730" class="outline-2">
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||||
<h2 id="orgc48a730"><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-org25ce3d2" class="outline-3">
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<h3 id="org25ce3d2"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org8dfed2e" class="outline-3">
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||||
<h3 id="org8dfed2e"><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-org03814ea" class="outline-3">
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<h3 id="org03814ea"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org81c2eef" class="outline-3">
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||||
<h3 id="org81c2eef"><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-org5f19c02" class="outline-3">
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||||
<h3 id="org5f19c02"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org5fff621" class="outline-3">
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||||
<h3 id="org5fff621"><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-org6a378fd" class="outline-3">
|
||||
<h3 id="org6a378fd"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5873d73" class="outline-3">
|
||||
<h3 id="org5873d73"><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>
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||||
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||||
<div id="outline-container-orgf012524" class="outline-3">
|
||||
<h3 id="orgf012524"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org752ed36" class="outline-3">
|
||||
<h3 id="org752ed36"><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).
|
||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org7e744d3" class="outline-3">
|
||||
<h3 id="org7e744d3"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgec9b35f" class="outline-3">
|
||||
<h3 id="orgec9b35f"><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
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org88dc59a" class="outline-3">
|
||||
<h3 id="org88dc59a"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org77dd9d5" class="outline-3">
|
||||
<h3 id="org77dd9d5"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
|
||||
<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-org71d44a9" class="outline-3">
|
||||
<h3 id="org71d44a9"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgf01119e" class="outline-3">
|
||||
<h3 id="orgf01119e"><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="org2e85f95">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgea178ac">=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-org2ddea23" class="outline-3">
|
||||
<h3 id="org2ddea23"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org080017f" class="outline-3">
|
||||
<h3 id="org080017f"><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-org5ad214a" class="outline-3">
|
||||
<h3 id="org5ad214a"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orga9ea469" class="outline-3">
|
||||
<h3 id="orga9ea469"><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="#org2e85f95"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgea178ac"><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-orgdd77021" class="outline-3">
|
||||
<h3 id="orgdd77021"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgd2fff00" class="outline-3">
|
||||
<h3 id="orgd2fff00"><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-org4439bd7" class="outline-3">
|
||||
<h3 id="org4439bd7"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb54ea5d" class="outline-3">
|
||||
<h3 id="orgb54ea5d"><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="#org2e85f95"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgea178ac"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb50446" class="outline-3">
|
||||
<h3 id="orgeb50446"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgf58e523" class="outline-3">
|
||||
<h3 id="orgf58e523"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#orga710692">1. Introduction</a></li>
|
||||
<li><a href="#orgd6333c0">2. Context</a>
|
||||
<li><a href="#org022bf8a">1. Introduction</a></li>
|
||||
<li><a href="#org3be2a13">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7ac5bfa">2.1. Constant data</a>
|
||||
<li><a href="#org93f0a63">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org341d008">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org6239f34">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8241ebe">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf909db6">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org127140e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf9e4f56">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd90c69">2.1.2. Access functions</a>
|
||||
<li><a href="#orgea5a307">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org56cbb1f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org9db7fce">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgdf4c6e2">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf4d343a">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac980ed">2.2. Computed data</a>
|
||||
<li><a href="#orgc5bad19">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org5a5f62e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga5b78b2">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga08b53b">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org26f19ee">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org05b8551">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org1fe4550">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0786dca">3. Radial part</a>
|
||||
<li><a href="#orgc638b2d">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3f96682">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org308f4a6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org632eaf6">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgd1601bd">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org3b13a2e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1f7b47d">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f274fa">4. Polynomial part</a>
|
||||
<li><a href="#org10fbb6f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0613904">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org79c17d9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orge48f700">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7a7a7e6">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b5323c">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org8fdd11c">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org641a375">5.1. Values only</a>
|
||||
<li><a href="#org4bf5078">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org09903c4">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5180f3e">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org52b32c2">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgca81f42">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5b341f5">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org62c0a1e">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89e5f68">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org4151ea3">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7b66d9">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org52880fc">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgee79b3e">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org14b3a2e">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org33eef15">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org917afc8">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-orga710692" class="outline-2">
|
||||
<h2 id="orga710692"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org022bf8a" class="outline-2">
|
||||
<h2 id="org022bf8a"><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-orgd6333c0" class="outline-2">
|
||||
<h2 id="orgd6333c0"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org3be2a13" class="outline-2">
|
||||
<h2 id="org3be2a13"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7ac5bfa" class="outline-3">
|
||||
<h3 id="org7ac5bfa"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org93f0a63" class="outline-3">
|
||||
<h3 id="org93f0a63"><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="org8f364ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org675d792" 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="org6b28fb6"><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="org2cfd87c"><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="org24e6737"><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="orgb5b00fc"><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-org341d008" class="outline-4">
|
||||
<h4 id="org341d008"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org6239f34" class="outline-4">
|
||||
<h4 id="org6239f34"><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="#orgd6333c0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3be2a13">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8241ebe" class="outline-5">
|
||||
<h5 id="org8241ebe"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org127140e" class="outline-5">
|
||||
<h5 id="org127140e"><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-orgf909db6" class="outline-5">
|
||||
<h5 id="orgf909db6"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf9e4f56" class="outline-5">
|
||||
<h5 id="orgf9e4f56"><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-orgdd90c69" class="outline-4">
|
||||
<h4 id="orgdd90c69"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgea5a307" class="outline-4">
|
||||
<h4 id="orgea5a307"><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="#orgd6333c0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3be2a13">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56cbb1f" class="outline-5">
|
||||
<h5 id="org56cbb1f"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgdf4c6e2" class="outline-5">
|
||||
<h5 id="orgdf4c6e2"><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-org9db7fce" class="outline-5">
|
||||
<h5 id="org9db7fce"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf4d343a" class="outline-5">
|
||||
<h5 id="orgf4d343a"><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-orgac980ed" class="outline-3">
|
||||
<h3 id="orgac980ed"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc5bad19" class="outline-3">
|
||||
<h3 id="orgc5bad19"><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-org5a5f62e" class="outline-4">
|
||||
<h4 id="org5a5f62e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org26f19ee" class="outline-4">
|
||||
<h4 id="org26f19ee"><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-orga5b78b2" class="outline-4">
|
||||
<h4 id="orga5b78b2"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org05b8551" class="outline-4">
|
||||
<h4 id="org05b8551"><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-orga08b53b" class="outline-4">
|
||||
<h4 id="orga08b53b"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org1fe4550" class="outline-4">
|
||||
<h4 id="org1fe4550"><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="#org308f4a6">3.2</a>.
|
||||
See section <a href="#org3b13a2e">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org308f4a6">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org632eaf6">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org1f7b47d">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#org632eaf6">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="#org4b5323c">5</a>.
|
||||
See section <a href="#org8fdd11c">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="#org4b5323c">5</a>.
|
||||
the current coordinates. See section <a href="#org8fdd11c">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0786dca" class="outline-2">
|
||||
<h2 id="org0786dca"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgc638b2d" class="outline-2">
|
||||
<h2 id="orgc638b2d"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3f96682" class="outline-3">
|
||||
<h3 id="org3f96682"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgd1601bd" class="outline-3">
|
||||
<h3 id="orgd1601bd"><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-org308f4a6" class="outline-3">
|
||||
<h3 id="org308f4a6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org3b13a2e" class="outline-3">
|
||||
<h3 id="org3b13a2e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1a54528" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee43e4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org632eaf6" class="outline-3">
|
||||
<h3 id="org632eaf6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org1f7b47d" class="outline-3">
|
||||
<h3 id="org1f7b47d"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org09e0d76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3f807c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f274fa" class="outline-2">
|
||||
<h2 id="org7f274fa"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org10fbb6f" class="outline-2">
|
||||
<h2 id="org10fbb6f"><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-org0613904" class="outline-3">
|
||||
<h3 id="org0613904"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orge48f700" class="outline-3">
|
||||
<h3 id="orge48f700"><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="org51a1267" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf748a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79c17d9" class="outline-3">
|
||||
<h3 id="org79c17d9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7a7a7e6" class="outline-3">
|
||||
<h3 id="org7a7a7e6"><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="orgd641cd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org839d9e1" 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-org4b5323c" class="outline-2">
|
||||
<h2 id="org4b5323c"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org8fdd11c" class="outline-2">
|
||||
<h2 id="org8fdd11c"><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-org641a375" class="outline-3">
|
||||
<h3 id="org641a375"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org4bf5078" class="outline-3">
|
||||
<h3 id="org4bf5078"><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-org09903c4" class="outline-4">
|
||||
<h4 id="org09903c4"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgca81f42" class="outline-4">
|
||||
<h4 id="orgca81f42"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org7462044" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19e5f2e" 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-org5180f3e" class="outline-4">
|
||||
<h4 id="org5180f3e"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5b341f5" class="outline-4">
|
||||
<h4 id="org5b341f5"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgdf8c856" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4d1a3c" 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-org52b32c2" class="outline-4">
|
||||
<h4 id="org52b32c2"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org62c0a1e" class="outline-4">
|
||||
<h4 id="org62c0a1e"><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-org89e5f68" class="outline-3">
|
||||
<h3 id="org89e5f68"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org4151ea3" class="outline-3">
|
||||
<h3 id="org4151ea3"><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-orgd7b66d9" class="outline-4">
|
||||
<h4 id="orgd7b66d9"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org14b3a2e" class="outline-4">
|
||||
<h4 id="org14b3a2e"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgd458d8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org567d9af" 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-org52880fc" class="outline-4">
|
||||
<h4 id="org52880fc"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org33eef15" class="outline-4">
|
||||
<h4 id="org33eef15"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org4177748" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a0e29d" 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-orgee79b3e" class="outline-4">
|
||||
<h4 id="orgee79b3e"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org917afc8" class="outline-4">
|
||||
<h4 id="org917afc8"><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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</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>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org5f0cd41">-</a></li>
|
||||
<li><a href="#org6bc3db8">1. Data types</a>
|
||||
<li><a href="#orgc95870b">-</a></li>
|
||||
<li><a href="#orgb85a56e">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org5b1d31e">1.1. Vector</a></li>
|
||||
<li><a href="#org615637e">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd7e5cc8">1.3. Tensor</a></li>
|
||||
<li><a href="#org45ab97f">1.4. Reshaping</a>
|
||||
<li><a href="#orgbbe80d0">1.1. Vector</a></li>
|
||||
<li><a href="#org405b105">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd3ef008">1.3. Tensor</a></li>
|
||||
<li><a href="#orgf8f1d72">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orga9a761f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgc29aff4">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4352d50">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgdee3388">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgbd8872c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org39db2ad">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf409cf0">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgb724730">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org1b837bc">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5677d63">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb1912f9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc830826">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89736c2">1.5. Access macros</a></li>
|
||||
<li><a href="#org9ec4238">1.6. Set all elements</a>
|
||||
<li><a href="#orga34d6f3">1.5. Access macros</a></li>
|
||||
<li><a href="#orgd4f199b">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org151fb65">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgea0ca82">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org65d7f10">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org9d6f996">1.6.1. Vector</a></li>
|
||||
<li><a href="#org09789ef">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org428c80d">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0834218">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgaf9aadc">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fb99e2">2. Matrix operations</a>
|
||||
<li><a href="#org4c8bda0">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org36c839a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6a568ab">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc46c61c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4105e7d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org036f2d5">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org5955e76">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9560a56">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org7aa5a99">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5d7c0ca">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org78b5026">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8cf232d">2.5.1. C interface</a></li>
|
||||
<li><a href="#org34376da">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f7b1f7">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org8ce3b27">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f0cd41" class="outline-2">
|
||||
<h2 id="org5f0cd41">-</h2>
|
||||
<div class="outline-text-2" id="text-org5f0cd41">
|
||||
<div id="outline-container-orgc95870b" class="outline-2">
|
||||
<h2 id="orgc95870b">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc95870b">
|
||||
<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-org6bc3db8" class="outline-2">
|
||||
<h2 id="org6bc3db8"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgb85a56e" class="outline-2">
|
||||
<h2 id="orgb85a56e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5b1d31e" class="outline-3">
|
||||
<h3 id="org5b1d31e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgbbe80d0" class="outline-3">
|
||||
<h3 id="orgbbe80d0"><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-org615637e" class="outline-3">
|
||||
<h3 id="org615637e"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org405b105" class="outline-3">
|
||||
<h3 id="org405b105"><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-orgd7e5cc8" class="outline-3">
|
||||
<h3 id="orgd7e5cc8"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd3ef008" class="outline-3">
|
||||
<h3 id="orgd3ef008"><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-org45ab97f" class="outline-3">
|
||||
<h3 id="org45ab97f"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgf8f1d72" class="outline-3">
|
||||
<h3 id="orgf8f1d72"><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-orga9a761f" class="outline-4">
|
||||
<h4 id="orga9a761f"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf409cf0" class="outline-4">
|
||||
<h4 id="orgf409cf0"><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-orgc29aff4" class="outline-4">
|
||||
<h4 id="orgc29aff4"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgb724730" class="outline-4">
|
||||
<h4 id="orgb724730"><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-org4352d50" class="outline-4">
|
||||
<h4 id="org4352d50"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org1b837bc" class="outline-4">
|
||||
<h4 id="org1b837bc"><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-orgdee3388" class="outline-4">
|
||||
<h4 id="orgdee3388"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5677d63" class="outline-4">
|
||||
<h4 id="org5677d63"><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-orgbd8872c" class="outline-4">
|
||||
<h4 id="orgbd8872c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgb1912f9" class="outline-4">
|
||||
<h4 id="orgb1912f9"><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-org39db2ad" class="outline-4">
|
||||
<h4 id="org39db2ad"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgc830826" class="outline-4">
|
||||
<h4 id="orgc830826"><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-org89736c2" class="outline-3">
|
||||
<h3 id="org89736c2"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orga34d6f3" class="outline-3">
|
||||
<h3 id="orga34d6f3"><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-org9ec4238" class="outline-3">
|
||||
<h3 id="org9ec4238"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgd4f199b" class="outline-3">
|
||||
<h3 id="orgd4f199b"><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-org151fb65" class="outline-4">
|
||||
<h4 id="org151fb65"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org9d6f996" class="outline-4">
|
||||
<h4 id="org9d6f996"><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-orgea0ca82" class="outline-4">
|
||||
<h4 id="orgea0ca82"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org09789ef" class="outline-4">
|
||||
<h4 id="org09789ef"><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-org65d7f10" class="outline-4">
|
||||
<h4 id="org65d7f10"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org428c80d" class="outline-4">
|
||||
<h4 id="org428c80d"><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-org0834218" class="outline-3">
|
||||
<h3 id="org0834218"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgaf9aadc" class="outline-3">
|
||||
<h3 id="orgaf9aadc"><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-org1fb99e2" class="outline-2">
|
||||
<h2 id="org1fb99e2"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org4c8bda0" class="outline-2">
|
||||
<h2 id="org4c8bda0"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org36c839a" class="outline-3">
|
||||
<h3 id="org36c839a"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org5955e76" class="outline-3">
|
||||
<h3 id="org5955e76"><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="orgf7022d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8f5a96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a568ab" class="outline-3">
|
||||
<h3 id="org6a568ab"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org9560a56" class="outline-3">
|
||||
<h3 id="org9560a56"><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="orga404b11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8cb92d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc46c61c" class="outline-3">
|
||||
<h3 id="orgc46c61c"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org7aa5a99" class="outline-3">
|
||||
<h3 id="org7aa5a99"><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="org011d692" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org306215b" 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-org4105e7d" class="outline-3">
|
||||
<h3 id="org4105e7d"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5d7c0ca" class="outline-3">
|
||||
<h3 id="org5d7c0ca"><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="orgc03bcdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57c0510" 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-org036f2d5" class="outline-3">
|
||||
<h3 id="org036f2d5"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org78b5026" class="outline-3">
|
||||
<h3 id="org78b5026"><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="orgeb49597" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2dd6c9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cf232d" class="outline-4">
|
||||
<h4 id="org8cf232d"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org34376da" class="outline-4">
|
||||
<h4 id="org34376da"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f7b1f7" class="outline-3">
|
||||
<h3 id="org8f7b1f7"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org8ce3b27" class="outline-3">
|
||||
<h3 id="org8ce3b27"><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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org3829f8d">1. Context handling</a>
|
||||
<li><a href="#org0b9a1ed">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org8daa27d">1.1. Data structure</a></li>
|
||||
<li><a href="#org7a4eac4">1.2. Creation</a></li>
|
||||
<li><a href="#org2e3eda1">1.3. Locking</a></li>
|
||||
<li><a href="#org80f318e">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5ba4ee3">1.5. Destroy</a></li>
|
||||
<li><a href="#orgb2c2358">1.1. Data structure</a></li>
|
||||
<li><a href="#org2b0ac86">1.2. Creation</a></li>
|
||||
<li><a href="#orgf5f0c0f">1.3. Locking</a></li>
|
||||
<li><a href="#org705d511">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4d75cd6">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3829f8d" class="outline-2">
|
||||
<h2 id="org3829f8d"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org0b9a1ed" class="outline-2">
|
||||
<h2 id="org0b9a1ed"><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="org7125876"><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="org84641ab"><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-org8daa27d" class="outline-3">
|
||||
<h3 id="org8daa27d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb2c2358" class="outline-3">
|
||||
<h3 id="orgb2c2358"><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="#org7a4eac4"><code>qmckl_context_create</code></a> <a href="#org5ba4ee3"><code>qmckl_context_destroy</code></a> and <a href="#org80f318e"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org2b0ac86"><code>qmckl_context_create</code></a> <a href="#org4d75cd6"><code>qmckl_context_destroy</code></a> and <a href="#org705d511"><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-org7a4eac4" class="outline-3">
|
||||
<h3 id="org7a4eac4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2b0ac86" class="outline-3">
|
||||
<h3 id="org2b0ac86"><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-org2e3eda1" class="outline-3">
|
||||
<h3 id="org2e3eda1"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf5f0c0f" class="outline-3">
|
||||
<h3 id="orgf5f0c0f"><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-org80f318e" class="outline-3">
|
||||
<h3 id="org80f318e"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org705d511" class="outline-3">
|
||||
<h3 id="org705d511"><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-org5ba4ee3" class="outline-3">
|
||||
<h3 id="org5ba4ee3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org4d75cd6" class="outline-3">
|
||||
<h3 id="org4d75cd6"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org7ffa184">1. Context</a>
|
||||
<li><a href="#orgdffb685">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4bcc8c7">1.1. Data structure</a></li>
|
||||
<li><a href="#org7316179">1.2. Access functions</a></li>
|
||||
<li><a href="#orga78cd1b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1101cb0">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf87791f">1.5. Test</a></li>
|
||||
<li><a href="#org2a38e57">1.1. Data structure</a></li>
|
||||
<li><a href="#org6e8d2fd">1.2. Access functions</a></li>
|
||||
<li><a href="#org58a6528">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga2cf8cd">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc10dd5b">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8de860a">2. Computation</a>
|
||||
<li><a href="#org5d146fc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org00f7463">2.1. Determinant matrix</a>
|
||||
<li><a href="#org184bafd">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge379664">2.1.1. Get</a></li>
|
||||
<li><a href="#org090b30c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org48c2d6f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org1ceb69a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4218467">2.1.5. Test</a></li>
|
||||
<li><a href="#orgcbec8ad">2.1.1. Get</a></li>
|
||||
<li><a href="#org3b9697f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org62f1242">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfec9a00">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orge1120d2">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0838a0b">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga8fbc54">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8df2920">2.2.1. Get</a></li>
|
||||
<li><a href="#org6e0a998">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgba88c56">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6a37fde">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgef11a5c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbdf3a68">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga1bb800">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2a7a7d8">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-org7ffa184" class="outline-2">
|
||||
<h2 id="org7ffa184"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdffb685" class="outline-2">
|
||||
<h2 id="orgdffb685"><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-org4bcc8c7" class="outline-3">
|
||||
<h3 id="org4bcc8c7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2a38e57" class="outline-3">
|
||||
<h3 id="org2a38e57"><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-org7316179" class="outline-3">
|
||||
<h3 id="org7316179"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6e8d2fd" class="outline-3">
|
||||
<h3 id="org6e8d2fd"><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-orga78cd1b" class="outline-3">
|
||||
<h3 id="orga78cd1b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org58a6528" class="outline-3">
|
||||
<h3 id="org58a6528"><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-org1101cb0" class="outline-3">
|
||||
<h3 id="org1101cb0"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orga2cf8cd" class="outline-3">
|
||||
<h3 id="orga2cf8cd"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf87791f" class="outline-3">
|
||||
<h3 id="orgf87791f"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgc10dd5b" class="outline-3">
|
||||
<h3 id="orgc10dd5b"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8de860a" class="outline-2">
|
||||
<h2 id="org8de860a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5d146fc" class="outline-2">
|
||||
<h2 id="org5d146fc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org00f7463" class="outline-3">
|
||||
<h3 id="org00f7463"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org184bafd" class="outline-3">
|
||||
<h3 id="org184bafd"><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-orge379664" class="outline-4">
|
||||
<h4 id="orge379664"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcbec8ad" class="outline-4">
|
||||
<h4 id="orgcbec8ad"><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-org090b30c" class="outline-4">
|
||||
<h4 id="org090b30c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3b9697f" class="outline-4">
|
||||
<h4 id="org3b9697f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48c2d6f" class="outline-4">
|
||||
<h4 id="org48c2d6f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org62f1242" class="outline-4">
|
||||
<h4 id="org62f1242"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge7b9c80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcbd1ee7" 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-org1ceb69a" class="outline-4">
|
||||
<h4 id="org1ceb69a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgfec9a00" class="outline-4">
|
||||
<h4 id="orgfec9a00"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgff76b8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5fe587" 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-org4218467" class="outline-4">
|
||||
<h4 id="org4218467"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orge1120d2" class="outline-4">
|
||||
<h4 id="orge1120d2"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0838a0b" class="outline-3">
|
||||
<h3 id="org0838a0b"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga8fbc54" class="outline-3">
|
||||
<h3 id="orga8fbc54"><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-org8df2920" class="outline-4">
|
||||
<h4 id="org8df2920"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgef11a5c" class="outline-4">
|
||||
<h4 id="orgef11a5c"><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-org6e0a998" class="outline-4">
|
||||
<h4 id="org6e0a998"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbdf3a68" class="outline-4">
|
||||
<h4 id="orgbdf3a68"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba88c56" class="outline-4">
|
||||
<h4 id="orgba88c56"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga1bb800" class="outline-4">
|
||||
<h4 id="orga1bb800"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org93e81f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ca2626" 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-org6a37fde" class="outline-4">
|
||||
<h4 id="org6a37fde"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2a7a7d8" class="outline-4">
|
||||
<h4 id="org2a7a7d8"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org323c989" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c72513" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org24a2a81">1. Squared distance</a>
|
||||
<li><a href="#org93fa9e2">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7487bb6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8053345">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3d966bf">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgf10c5d5">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedc48fd">2. Distance</a>
|
||||
<li><a href="#orgf6e81fc">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org57fbb20">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org747ac75">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org02ce575">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org31b67fb">2.1.2. C header</a></li>
|
||||
<li><a href="#org2a27cf8">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb9583e9">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd88df3c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6dbcc1b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbbfa3d1">2.1.3. Source</a></li>
|
||||
<li><a href="#org9a80ea2">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a8f565">3. Rescaled Distance</a>
|
||||
<li><a href="#org6384c7f">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org31939c5">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org5e55edc">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org82dfad2">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfebde41">3.1.2. C header</a></li>
|
||||
<li><a href="#org183b837">3.1.3. Source</a></li>
|
||||
<li><a href="#org331bb29">3.1.4. Performance</a></li>
|
||||
<li><a href="#org5c3c288">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org6bee7be">3.1.2. C header</a></li>
|
||||
<li><a href="#orge0ac807">3.1.3. Source</a></li>
|
||||
<li><a href="#orgcd614a1">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org212e8c1">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org52694c7">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org86a04c0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org95fca43">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24a2a81" class="outline-2">
|
||||
<h2 id="org24a2a81"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org93fa9e2" class="outline-2">
|
||||
<h2 id="org93fa9e2"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7487bb6" class="outline-3">
|
||||
<h3 id="org7487bb6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8053345" class="outline-3">
|
||||
<h3 id="org8053345"><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="orgbc9f2b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1bbd2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d966bf" class="outline-4">
|
||||
<h4 id="org3d966bf"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgf10c5d5" class="outline-4">
|
||||
<h4 id="orgf10c5d5"><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-orgedc48fd" class="outline-2">
|
||||
<h2 id="orgedc48fd"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgf6e81fc" class="outline-2">
|
||||
<h2 id="orgf6e81fc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org57fbb20" class="outline-3">
|
||||
<h3 id="org57fbb20"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org747ac75" class="outline-3">
|
||||
<h3 id="org747ac75"><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="orgcbb6c6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org393d6ff" 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-org02ce575" class="outline-4">
|
||||
<h4 id="org02ce575"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd88df3c" class="outline-4">
|
||||
<h4 id="orgd88df3c"><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-org31b67fb" class="outline-4">
|
||||
<h4 id="org31b67fb"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6dbcc1b" class="outline-4">
|
||||
<h4 id="org6dbcc1b"><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-org2a27cf8" class="outline-4">
|
||||
<h4 id="org2a27cf8"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbbfa3d1" class="outline-4">
|
||||
<h4 id="orgbbfa3d1"><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-orgb9583e9" class="outline-4">
|
||||
<h4 id="orgb9583e9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9a80ea2" class="outline-4">
|
||||
<h4 id="org9a80ea2"><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-org3a8f565" class="outline-2">
|
||||
<h2 id="org3a8f565"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org6384c7f" class="outline-2">
|
||||
<h2 id="org6384c7f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org31939c5" class="outline-3">
|
||||
<h3 id="org31939c5"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org5e55edc" class="outline-3">
|
||||
<h3 id="org5e55edc"><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="org31c2b56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72299b1" 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-org82dfad2" class="outline-4">
|
||||
<h4 id="org82dfad2"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5c3c288" class="outline-4">
|
||||
<h4 id="org5c3c288"><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-orgfebde41" class="outline-4">
|
||||
<h4 id="orgfebde41"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6bee7be" class="outline-4">
|
||||
<h4 id="org6bee7be"><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-org183b837" class="outline-4">
|
||||
<h4 id="org183b837"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge0ac807" class="outline-4">
|
||||
<h4 id="orge0ac807"><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-org331bb29" class="outline-4">
|
||||
<h4 id="org331bb29"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgcd614a1" class="outline-4">
|
||||
<h4 id="orgcd614a1"><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-org212e8c1" class="outline-2">
|
||||
<h2 id="org212e8c1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org52694c7" class="outline-2">
|
||||
<h2 id="org52694c7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org86a04c0" class="outline-3">
|
||||
<h3 id="org86a04c0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org95fca43" class="outline-3">
|
||||
<h3 id="org95fca43"><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="org97abab8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd49a2d" 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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org357fc01">1. Context</a>
|
||||
<li><a href="#org98bf1f2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6a81219">1.1. Data structure</a></li>
|
||||
<li><a href="#orge04a513">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd9a3f0f">1.3. Access functions</a>
|
||||
<li><a href="#org4013777">1.1. Data structure</a></li>
|
||||
<li><a href="#org253cdb0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc324547">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org54ce488">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgcb0dbf5">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2d97e50">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org3d47245">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org3045286">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf6ff226">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9ab2fd">1.4. Test</a></li>
|
||||
<li><a href="#org8bf99cf">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd9b5cb">2. Computation</a>
|
||||
<li><a href="#org6f9338e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org12808dd">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgeb4a42a">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org63b637b">2.1.1. Get</a></li>
|
||||
<li><a href="#org47c638a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3f00dde">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf281458">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc8c1690">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6e40614">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcecdaca">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org09900be">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4b470a5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcb99665">2.2.2. Compute</a></li>
|
||||
<li><a href="#org877b789">2.2.3. Test</a></li>
|
||||
<li><a href="#org3fc27f1">2.2.1. Get</a></li>
|
||||
<li><a href="#org320221f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org33a2ad9">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1436745">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org6156a2b">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4800d8a">2.3.1. Get</a></li>
|
||||
<li><a href="#org4915f6e">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0d8751a">2.3.3. Test</a></li>
|
||||
<li><a href="#org7c218e4">2.3.1. Get</a></li>
|
||||
<li><a href="#org6075da7">2.3.2. Compute</a></li>
|
||||
<li><a href="#org890f59e">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org515a9f3">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org3dbae2b">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgfadb870">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd84674b">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5e6ddeb">2.4.3. Test</a></li>
|
||||
<li><a href="#orgc4c9ecd">2.4.1. Get</a></li>
|
||||
<li><a href="#org9c54147">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgadb2383">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24b76e8">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org6f7da73">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org357fc01" class="outline-2">
|
||||
<h2 id="org357fc01"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org98bf1f2" class="outline-2">
|
||||
<h2 id="org98bf1f2"><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-org6a81219" class="outline-3">
|
||||
<h3 id="org6a81219"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4013777" class="outline-3">
|
||||
<h3 id="org4013777"><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-orge04a513" class="outline-3">
|
||||
<h3 id="orge04a513"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org253cdb0" class="outline-3">
|
||||
<h3 id="org253cdb0"><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-orgd9a3f0f" class="outline-3">
|
||||
<h3 id="orgd9a3f0f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgc324547" class="outline-3">
|
||||
<h3 id="orgc324547"><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-org54ce488" class="outline-4">
|
||||
<h4 id="org54ce488"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3d47245" class="outline-4">
|
||||
<h4 id="org3d47245"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb0dbf5" class="outline-4">
|
||||
<h4 id="orgcb0dbf5"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org3045286" class="outline-4">
|
||||
<h4 id="org3045286"><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-org2d97e50" class="outline-4">
|
||||
<h4 id="org2d97e50"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgf6ff226" class="outline-4">
|
||||
<h4 id="orgf6ff226"><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-orgd9ab2fd" class="outline-3">
|
||||
<h3 id="orgd9ab2fd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8bf99cf" class="outline-3">
|
||||
<h3 id="org8bf99cf"><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-orgbd9b5cb" class="outline-2">
|
||||
<h2 id="orgbd9b5cb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6f9338e" class="outline-2">
|
||||
<h2 id="org6f9338e"><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-org12808dd" class="outline-3">
|
||||
<h3 id="org12808dd"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgeb4a42a" class="outline-3">
|
||||
<h3 id="orgeb4a42a"><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-org63b637b" class="outline-4">
|
||||
<h4 id="org63b637b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf281458" class="outline-4">
|
||||
<h4 id="orgf281458"><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-org47c638a" class="outline-4">
|
||||
<h4 id="org47c638a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc8c1690" class="outline-4">
|
||||
<h4 id="orgc8c1690"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge9d465f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41d2a54" 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-org3f00dde" class="outline-4">
|
||||
<h4 id="org3f00dde"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org6e40614" class="outline-4">
|
||||
<h4 id="org6e40614"><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-orgcecdaca" class="outline-3">
|
||||
<h3 id="orgcecdaca"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org09900be" class="outline-3">
|
||||
<h3 id="org09900be"><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-org4b470a5" class="outline-4">
|
||||
<h4 id="org4b470a5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3fc27f1" class="outline-4">
|
||||
<h4 id="org3fc27f1"><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-orgcb99665" class="outline-4">
|
||||
<h4 id="orgcb99665"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org320221f" class="outline-4">
|
||||
<h4 id="org320221f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1c875de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3225ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org877b789" class="outline-4">
|
||||
<h4 id="org877b789"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org33a2ad9" class="outline-4">
|
||||
<h4 id="org33a2ad9"><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-org1436745" class="outline-3">
|
||||
<h3 id="org1436745"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org6156a2b" class="outline-3">
|
||||
<h3 id="org6156a2b"><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-org4800d8a" class="outline-4">
|
||||
<h4 id="org4800d8a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7c218e4" class="outline-4">
|
||||
<h4 id="org7c218e4"><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-org4915f6e" class="outline-4">
|
||||
<h4 id="org4915f6e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org6075da7" class="outline-4">
|
||||
<h4 id="org6075da7"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgc41e90c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeaf5427" 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-org0d8751a" class="outline-4">
|
||||
<h4 id="org0d8751a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org890f59e" class="outline-4">
|
||||
<h4 id="org890f59e"><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-org515a9f3" class="outline-3">
|
||||
<h3 id="org515a9f3"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org3dbae2b" class="outline-3">
|
||||
<h3 id="org3dbae2b"><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-orgfadb870" class="outline-4">
|
||||
<h4 id="orgfadb870"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4c9ecd" class="outline-4">
|
||||
<h4 id="orgc4c9ecd"><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-orgd84674b" class="outline-4">
|
||||
<h4 id="orgd84674b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org9c54147" class="outline-4">
|
||||
<h4 id="org9c54147"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org638c388" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org005107e" 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-org5e6ddeb" class="outline-4">
|
||||
<h4 id="org5e6ddeb"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgadb2383" class="outline-4">
|
||||
<h4 id="orgadb2383"><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-org24b76e8" class="outline-3">
|
||||
<h3 id="org24b76e8"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org6f7da73" class="outline-3">
|
||||
<h3 id="org6f7da73"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org42f26ca">-</a></li>
|
||||
<li><a href="#org9942112">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf8a9bff">2. Data structure in context</a></li>
|
||||
<li><a href="#org43ffb46">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5c3d96e">4. Get the error</a></li>
|
||||
<li><a href="#orgc33635c">5. Failing</a></li>
|
||||
<li><a href="#orgade54fa">6. Last error</a>
|
||||
<li><a href="#org7462b1f">-</a></li>
|
||||
<li><a href="#org99d5875">1. Decoding errors</a></li>
|
||||
<li><a href="#orge2061b2">2. Data structure in context</a></li>
|
||||
<li><a href="#org23542d5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbf71633">4. Get the error</a></li>
|
||||
<li><a href="#orgde072a3">5. Failing</a></li>
|
||||
<li><a href="#orgd2301cf">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org7abdccf">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org09907a3">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c94797">7. Helper functions for debugging</a>
|
||||
<li><a href="#org8f738f6">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org1a962ad">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org20584ab">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42f26ca" class="outline-2">
|
||||
<h2 id="org42f26ca">-</h2>
|
||||
<div class="outline-text-2" id="text-org42f26ca">
|
||||
<div id="outline-container-org7462b1f" class="outline-2">
|
||||
<h2 id="org7462b1f">-</h2>
|
||||
<div class="outline-text-2" id="text-org7462b1f">
|
||||
<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="orgf28e96a"><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="org47a53ed"><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="orge127e9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49bd015" 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-org9942112" class="outline-2">
|
||||
<h2 id="org9942112"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org99d5875" class="outline-2">
|
||||
<h2 id="org99d5875"><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-orgf8a9bff" class="outline-2">
|
||||
<h2 id="orgf8a9bff"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge2061b2" class="outline-2">
|
||||
<h2 id="orge2061b2"><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-org43ffb46" class="outline-2">
|
||||
<h2 id="org43ffb46"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org23542d5" class="outline-2">
|
||||
<h2 id="org23542d5"><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-org5c3d96e" class="outline-2">
|
||||
<h2 id="org5c3d96e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbf71633" class="outline-2">
|
||||
<h2 id="orgbf71633"><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-orgc33635c" class="outline-2">
|
||||
<h2 id="orgc33635c"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgde072a3" class="outline-2">
|
||||
<h2 id="orgde072a3"><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-orgade54fa" class="outline-2">
|
||||
<h2 id="orgade54fa"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgd2301cf" class="outline-2">
|
||||
<h2 id="orgd2301cf"><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-org7abdccf" class="outline-3">
|
||||
<h3 id="org7abdccf"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org09907a3" class="outline-3">
|
||||
<h3 id="org09907a3"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c94797" class="outline-2">
|
||||
<h2 id="org5c94797"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org8f738f6" class="outline-2">
|
||||
<h2 id="org8f738f6"><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-org1a962ad" class="outline-3">
|
||||
<h3 id="org1a962ad"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org20584ab" class="outline-3">
|
||||
<h3 id="org20584ab"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org9b7be88">1. Python</a>
|
||||
<li><a href="#org26a248e">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgcaa52a4">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org091ff97">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5f1bb0">2. Fortran</a>
|
||||
<li><a href="#org319d3dd">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org9b15a5f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org6d25973">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org2b409ef">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0bbca41">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b7be88" class="outline-2">
|
||||
<h2 id="org9b7be88"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org26a248e" class="outline-2">
|
||||
<h2 id="org26a248e"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcaa52a4" class="outline-3">
|
||||
<h3 id="orgcaa52a4"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org091ff97" class="outline-3">
|
||||
<h3 id="org091ff97"><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-orge5f1bb0" class="outline-2">
|
||||
<h2 id="orge5f1bb0"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org319d3dd" class="outline-2">
|
||||
<h2 id="org319d3dd"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9b15a5f" class="outline-3">
|
||||
<h3 id="org9b15a5f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org2b409ef" class="outline-3">
|
||||
<h3 id="org2b409ef"><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="org8d13cc8"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org259c283"><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-org6d25973" class="outline-3">
|
||||
<h3 id="org6d25973"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org0bbca41" class="outline-3">
|
||||
<h3 id="org0bbca41"><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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org745decc">1. Context</a>
|
||||
<li><a href="#org305b198">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1a2357a">1.1. Data structure</a></li>
|
||||
<li><a href="#org4bb15df">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd5a5e82">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ab39f1">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e1f5a4">2. Computation</a>
|
||||
<li><a href="#orgcf7aad3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org41cc006">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgb07c087">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0305ded">2.1.1. Get</a></li>
|
||||
<li><a href="#org3fd8cbc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org351f187">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgde8acc0">2.1.4. Test</a></li>
|
||||
<li><a href="#orgec0a0ce">2.1.1. Get</a></li>
|
||||
<li><a href="#org85945d5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1b1d589">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc44703f">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge957e04">2.2. Potential energy</a>
|
||||
<li><a href="#orgfae7219">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8e78251">2.2.1. Get</a></li>
|
||||
<li><a href="#org449daa3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org49a09a6">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org364faeb">2.2.4. Test</a></li>
|
||||
<li><a href="#org4f2787d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeb30397">2.2.2. Provide</a></li>
|
||||
<li><a href="#org767db1e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org191291a">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc78502f">2.3. Local energy</a>
|
||||
<li><a href="#orgc2fe360">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org45613e4">2.3.1. Get</a></li>
|
||||
<li><a href="#org6d048a2">2.3.2. Provide</a></li>
|
||||
<li><a href="#org983a5dc">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org91196d6">2.3.4. Test</a></li>
|
||||
<li><a href="#org4f120ed">2.3.1. Get</a></li>
|
||||
<li><a href="#orge839b2a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7ded50d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgde03d44">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2850a59">2.4. Drift vector</a>
|
||||
<li><a href="#org0c7ec32">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc860215">2.4.1. Get</a></li>
|
||||
<li><a href="#orgaa8451b">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6c6be20">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge8e18d4">2.4.4. Test</a></li>
|
||||
<li><a href="#org9f181d8">2.4.1. Get</a></li>
|
||||
<li><a href="#org37eefaf">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6df1e5c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5ec33c6">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-org745decc" class="outline-2">
|
||||
<h2 id="org745decc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org305b198" class="outline-2">
|
||||
<h2 id="org305b198"><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-org1a2357a" class="outline-3">
|
||||
<h3 id="org1a2357a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd5a5e82" class="outline-3">
|
||||
<h3 id="orgd5a5e82"><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-org4bb15df" class="outline-3">
|
||||
<h3 id="org4bb15df"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6ab39f1" class="outline-3">
|
||||
<h3 id="org6ab39f1"><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-org1e1f5a4" class="outline-2">
|
||||
<h2 id="org1e1f5a4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcf7aad3" class="outline-2">
|
||||
<h2 id="orgcf7aad3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org41cc006" class="outline-3">
|
||||
<h3 id="org41cc006"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgb07c087" class="outline-3">
|
||||
<h3 id="orgb07c087"><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-org0305ded" class="outline-4">
|
||||
<h4 id="org0305ded"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgec0a0ce" class="outline-4">
|
||||
<h4 id="orgec0a0ce"><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-org3fd8cbc" class="outline-4">
|
||||
<h4 id="org3fd8cbc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org85945d5" class="outline-4">
|
||||
<h4 id="org85945d5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org351f187" class="outline-4">
|
||||
<h4 id="org351f187"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1b1d589" class="outline-4">
|
||||
<h4 id="org1b1d589"><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="org354f941" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge976e5a" 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-orgde8acc0" class="outline-4">
|
||||
<h4 id="orgde8acc0"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc44703f" class="outline-4">
|
||||
<h4 id="orgc44703f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge957e04" class="outline-3">
|
||||
<h3 id="orge957e04"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgfae7219" class="outline-3">
|
||||
<h3 id="orgfae7219"><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-org8e78251" class="outline-4">
|
||||
<h4 id="org8e78251"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4f2787d" class="outline-4">
|
||||
<h4 id="org4f2787d"><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-org449daa3" class="outline-4">
|
||||
<h4 id="org449daa3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgeb30397" class="outline-4">
|
||||
<h4 id="orgeb30397"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49a09a6" class="outline-4">
|
||||
<h4 id="org49a09a6"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org767db1e" class="outline-4">
|
||||
<h4 id="org767db1e"><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="org6c1ddcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org252d200" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org364faeb" class="outline-4">
|
||||
<h4 id="org364faeb"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org191291a" class="outline-4">
|
||||
<h4 id="org191291a"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc78502f" class="outline-3">
|
||||
<h3 id="orgc78502f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc2fe360" class="outline-3">
|
||||
<h3 id="orgc2fe360"><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-org45613e4" class="outline-4">
|
||||
<h4 id="org45613e4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4f120ed" class="outline-4">
|
||||
<h4 id="org4f120ed"><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-org6d048a2" class="outline-4">
|
||||
<h4 id="org6d048a2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orge839b2a" class="outline-4">
|
||||
<h4 id="orge839b2a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org983a5dc" class="outline-4">
|
||||
<h4 id="org983a5dc"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org7ded50d" class="outline-4">
|
||||
<h4 id="org7ded50d"><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="org4b7272a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6980bd7" 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-org91196d6" class="outline-4">
|
||||
<h4 id="org91196d6"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgde03d44" class="outline-4">
|
||||
<h4 id="orgde03d44"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2850a59" class="outline-3">
|
||||
<h3 id="org2850a59"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org0c7ec32" class="outline-3">
|
||||
<h3 id="org0c7ec32"><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-orgc860215" class="outline-4">
|
||||
<h4 id="orgc860215"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9f181d8" class="outline-4">
|
||||
<h4 id="org9f181d8"><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-orgaa8451b" class="outline-4">
|
||||
<h4 id="orgaa8451b"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org37eefaf" class="outline-4">
|
||||
<h4 id="org37eefaf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c6be20" class="outline-4">
|
||||
<h4 id="org6c6be20"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org6df1e5c" class="outline-4">
|
||||
<h4 id="org6df1e5c"><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="org6684c60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org576f35e" 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-orge8e18d4" class="outline-4">
|
||||
<h4 id="orge8e18d4"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org5ec33c6" class="outline-4">
|
||||
<h4 id="org5ec33c6"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org1bab624">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgeeb086f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge9de510">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbe74c27">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org9e5be65">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org69f92db">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org4460935">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcf30f83">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bab624" class="outline-2">
|
||||
<h2 id="org1bab624"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org9e5be65" class="outline-2">
|
||||
<h2 id="org9e5be65"><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-orgeeb086f" class="outline-2">
|
||||
<h2 id="orgeeb086f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org69f92db" class="outline-2">
|
||||
<h2 id="org69f92db"><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-orge9de510" class="outline-2">
|
||||
<h2 id="orge9de510"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org4460935" class="outline-2">
|
||||
<h2 id="org4460935"><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-orgbe74c27" class="outline-2">
|
||||
<h2 id="orgbe74c27"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgcf30f83" class="outline-2">
|
||||
<h2 id="orgcf30f83"><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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</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>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org174f59d">1. Context</a>
|
||||
<li><a href="#org3065f0a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9c15e36">1.1. Data structure</a></li>
|
||||
<li><a href="#org60dd8ed">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org92ff4e1">1.3. Access functions</a>
|
||||
<li><a href="#org8697428">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb2368fc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf341561">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4e8724d">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org64b2200">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7115fb">1.4. Update</a>
|
||||
<li><a href="#orgec882fb">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org57a424c">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgce59fe6">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org110e1c9">2. Computation</a>
|
||||
<li><a href="#org5d7806e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9d61621">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org9151a55">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org27a77fc">2.1.1. Get</a></li>
|
||||
<li><a href="#orga004e6f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orged506c7">2.1.3. Compute</a></li>
|
||||
<li><a href="#orga634e0e">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgbc4dbe0">2.1.1. Get</a></li>
|
||||
<li><a href="#org8e5559c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org192a5ed">2.1.3. Compute</a></li>
|
||||
<li><a href="#org714731c">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc70c66">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org86b8dfe">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3008f69">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfffaa3a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd2f7ac7">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf24677c">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgd22e542">2.2.1. Get</a></li>
|
||||
<li><a href="#org5b41086">2.2.2. Provide</a></li>
|
||||
<li><a href="#org56a9ba1">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgfb49c7a">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63317b1">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org49f69d6">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgcea655c">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#org0a70eeb">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd9b14b">2.4. Test</a></li>
|
||||
<li><a href="#org043da1f">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org174f59d" class="outline-2">
|
||||
<h2 id="org174f59d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3065f0a" class="outline-2">
|
||||
<h2 id="org3065f0a"><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-org9c15e36" class="outline-3">
|
||||
<h3 id="org9c15e36"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8697428" class="outline-3">
|
||||
<h3 id="org8697428"><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-org60dd8ed" class="outline-3">
|
||||
<h3 id="org60dd8ed"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb2368fc" class="outline-3">
|
||||
<h3 id="orgb2368fc"><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-org92ff4e1" class="outline-3">
|
||||
<h3 id="org92ff4e1"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgf341561" class="outline-3">
|
||||
<h3 id="orgf341561"><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-org4e8724d" class="outline-4">
|
||||
<h4 id="org4e8724d"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org64b2200" class="outline-4">
|
||||
<h4 id="org64b2200"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7115fb" class="outline-3">
|
||||
<h3 id="orge7115fb"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orgec882fb" class="outline-3">
|
||||
<h3 id="orgec882fb"><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-org57a424c" class="outline-4">
|
||||
<h4 id="org57a424c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgce59fe6" class="outline-4">
|
||||
<h4 id="orgce59fe6"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org110e1c9" class="outline-2">
|
||||
<h2 id="org110e1c9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5d7806e" class="outline-2">
|
||||
<h2 id="org5d7806e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9d61621" class="outline-3">
|
||||
<h3 id="org9d61621"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org9151a55" class="outline-3">
|
||||
<h3 id="org9151a55"><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-org27a77fc" class="outline-4">
|
||||
<h4 id="org27a77fc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc4dbe0" class="outline-4">
|
||||
<h4 id="orgbc4dbe0"><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-orga004e6f" class="outline-4">
|
||||
<h4 id="orga004e6f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8e5559c" class="outline-4">
|
||||
<h4 id="org8e5559c"><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-orged506c7" class="outline-4">
|
||||
<h4 id="orged506c7"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org192a5ed" class="outline-4">
|
||||
<h4 id="org192a5ed"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org607cf1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51ae429" 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-orga634e0e" class="outline-4">
|
||||
<h4 id="orga634e0e"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org714731c" class="outline-4">
|
||||
<h4 id="org714731c"><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-orgcc70c66" class="outline-3">
|
||||
<h3 id="orgcc70c66"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org86b8dfe" class="outline-3">
|
||||
<h3 id="org86b8dfe"><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-org3008f69" class="outline-4">
|
||||
<h4 id="org3008f69"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd22e542" class="outline-4">
|
||||
<h4 id="orgd22e542"><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-orgfffaa3a" class="outline-4">
|
||||
<h4 id="orgfffaa3a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org5b41086" class="outline-4">
|
||||
<h4 id="org5b41086"><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-orgd2f7ac7" class="outline-4">
|
||||
<h4 id="orgd2f7ac7"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org56a9ba1" class="outline-4">
|
||||
<h4 id="org56a9ba1"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org7477224" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22c905b" 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-orgf24677c" class="outline-4">
|
||||
<h4 id="orgf24677c"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgfb49c7a" class="outline-4">
|
||||
<h4 id="orgfb49c7a"><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-org63317b1" class="outline-3">
|
||||
<h3 id="org63317b1"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org49f69d6" class="outline-3">
|
||||
<h3 id="org49f69d6"><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-orgcea655c" class="outline-4">
|
||||
<h4 id="orgcea655c"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0a70eeb" class="outline-4">
|
||||
<h4 id="org0a70eeb"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd9b14b" class="outline-3">
|
||||
<h3 id="orgdd9b14b"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org043da1f" class="outline-3">
|
||||
<h3 id="org043da1f"><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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org52b8de9">1. Context</a>
|
||||
<li><a href="#orgb11f90c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8bcc6e3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb079d4c">1.2. Access functions</a></li>
|
||||
<li><a href="#org8c9f6cd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6694993">1.4. Test</a></li>
|
||||
<li><a href="#org210578a">1.1. Data structure</a></li>
|
||||
<li><a href="#org0df1f69">1.2. Access functions</a></li>
|
||||
<li><a href="#org626b512">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org70e9783">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org829efea">2. Computation</a>
|
||||
<li><a href="#orgea533e8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org58cc369">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org5bb59cf">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3e75ba">2.1.1. Get</a></li>
|
||||
<li><a href="#org7673e25">2.1.2. Compute</a></li>
|
||||
<li><a href="#org06ba493">2.1.3. Test</a></li>
|
||||
<li><a href="#org13d0550">2.1.1. Get</a></li>
|
||||
<li><a href="#org9f11262">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2cd0d07">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org531cd8d">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org735af6e">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6f7583d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgede9403">2.2.2. Compute</a></li>
|
||||
<li><a href="#org85f8c02">2.2.3. Test</a></li>
|
||||
<li><a href="#orgad0b415">2.2.1. Get</a></li>
|
||||
<li><a href="#org3c2f3d9">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf8e09ca">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-org52b8de9" class="outline-2">
|
||||
<h2 id="org52b8de9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb11f90c" class="outline-2">
|
||||
<h2 id="orgb11f90c"><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-org8bcc6e3" class="outline-3">
|
||||
<h3 id="org8bcc6e3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org210578a" class="outline-3">
|
||||
<h3 id="org210578a"><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-orgb079d4c" class="outline-3">
|
||||
<h3 id="orgb079d4c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0df1f69" class="outline-3">
|
||||
<h3 id="org0df1f69"><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-org8c9f6cd" class="outline-3">
|
||||
<h3 id="org8c9f6cd"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org626b512" class="outline-3">
|
||||
<h3 id="org626b512"><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-org6694993" class="outline-3">
|
||||
<h3 id="org6694993"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org70e9783" class="outline-3">
|
||||
<h3 id="org70e9783"><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-org829efea" class="outline-2">
|
||||
<h2 id="org829efea"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgea533e8" class="outline-2">
|
||||
<h2 id="orgea533e8"><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-org58cc369" class="outline-3">
|
||||
<h3 id="org58cc369"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org5bb59cf" class="outline-3">
|
||||
<h3 id="org5bb59cf"><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-orgc3e75ba" class="outline-4">
|
||||
<h4 id="orgc3e75ba"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org13d0550" class="outline-4">
|
||||
<h4 id="org13d0550"><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-org7673e25" class="outline-4">
|
||||
<h4 id="org7673e25"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9f11262" class="outline-4">
|
||||
<h4 id="org9f11262"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org79ac663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf01f46a" 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-org06ba493" class="outline-4">
|
||||
<h4 id="org06ba493"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2cd0d07" class="outline-4">
|
||||
<h4 id="org2cd0d07"><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-org531cd8d" class="outline-3">
|
||||
<h3 id="org531cd8d"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org735af6e" class="outline-3">
|
||||
<h3 id="org735af6e"><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-org6f7583d" class="outline-4">
|
||||
<h4 id="org6f7583d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgad0b415" class="outline-4">
|
||||
<h4 id="orgad0b415"><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-orgede9403" class="outline-4">
|
||||
<h4 id="orgede9403"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3c2f3d9" class="outline-4">
|
||||
<h4 id="org3c2f3d9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgd063c90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38da660" 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-org85f8c02" class="outline-4">
|
||||
<h4 id="org85f8c02"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf8e09ca" class="outline-4">
|
||||
<h4 id="orgf8e09ca"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org03ff3cb">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1f93f18">2. Precision</a></li>
|
||||
<li><a href="#orgdb715aa">3. Range</a></li>
|
||||
<li><a href="#org0c139a9">4. Helper functions</a></li>
|
||||
<li><a href="#org8a03679">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1bafc2f">2. Precision</a></li>
|
||||
<li><a href="#org84b6acb">3. Range</a></li>
|
||||
<li><a href="#org1d0ca61">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03ff3cb" class="outline-2">
|
||||
<h2 id="org03ff3cb"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org8a03679" class="outline-2">
|
||||
<h2 id="org8a03679"><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="orgede4db0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b9e392" 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-org1f93f18" class="outline-2">
|
||||
<h2 id="org1f93f18"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org1bafc2f" class="outline-2">
|
||||
<h2 id="org1bafc2f"><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-orgdb715aa" class="outline-2">
|
||||
<h2 id="orgdb715aa"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org84b6acb" class="outline-2">
|
||||
<h2 id="org84b6acb"><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-org0c139a9" class="outline-2">
|
||||
<h2 id="org0c139a9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org1d0ca61" class="outline-2">
|
||||
<h2 id="org1d0ca61"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#orgd6897fb">1. Context</a>
|
||||
<li><a href="#org797c4c8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org54fe21b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbbe604d">1.2. Access functions</a>
|
||||
<li><a href="#org88f6325">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe1e0f7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0b7a22">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgb153dab">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org617cc8e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org741d572">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org875b428">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgac40526">1.4. Test</a></li>
|
||||
<li><a href="#orgc8091c2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb5b7fb4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6897fb" class="outline-2">
|
||||
<h2 id="orgd6897fb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org797c4c8" class="outline-2">
|
||||
<h2 id="org797c4c8"><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-org54fe21b" class="outline-3">
|
||||
<h3 id="org54fe21b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org88f6325" class="outline-3">
|
||||
<h3 id="org88f6325"><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-orgbbe604d" class="outline-3">
|
||||
<h3 id="orgbbe604d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfe1e0f7" class="outline-3">
|
||||
<h3 id="orgfe1e0f7"><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-orgc0b7a22" class="outline-4">
|
||||
<h4 id="orgc0b7a22"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org617cc8e" class="outline-4">
|
||||
<h4 id="org617cc8e"><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-orgb153dab" class="outline-4">
|
||||
<h4 id="orgb153dab"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org741d572" class="outline-4">
|
||||
<h4 id="org741d572"><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-org875b428" class="outline-3">
|
||||
<h3 id="org875b428"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc8091c2" class="outline-3">
|
||||
<h3 id="orgc8091c2"><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-orgac40526" class="outline-3">
|
||||
<h3 id="orgac40526"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb5b7fb4" class="outline-3">
|
||||
<h3 id="orgb5b7fb4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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>
|
||||
@ -346,85 +346,85 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org20c56de">1. Headers</a></li>
|
||||
<li><a href="#org43cc1a2">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgfeaf0a6">1. Headers</a></li>
|
||||
<li><a href="#org08b3009">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc3b913">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orga8f3df4">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd6826e8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org51fc726">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd4ce66a">2.1.3. Performance</a></li>
|
||||
<li><a href="#org3d5dbc0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge51109f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgeb55260">2.1.3. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e58563">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgb15e5a5">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org3758e44">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgfe0b5d4">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org37a058b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdc660bd">3.1.2. C header</a></li>
|
||||
<li><a href="#org93ca9f3">3.1.3. C source</a></li>
|
||||
<li><a href="#org89dc525">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb3bfa90">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org81929a9">3.1.2. C header</a></li>
|
||||
<li><a href="#org2dca10d">3.1.3. C source</a></li>
|
||||
<li><a href="#org0fabe21">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07fc1ef">4. Woodbury 3x3</a>
|
||||
<li><a href="#org353ddd8">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orge6ba9f6">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org0826cb9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5ac8b29">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org2335dab">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb18fa48">4.1.3. C source</a></li>
|
||||
<li><a href="#org82941da">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org86f47bd">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org0150dcb">4.1.2. C header</a></li>
|
||||
<li><a href="#org2774d14">4.1.3. C source</a></li>
|
||||
<li><a href="#org03ec175">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e8d82c">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgba64ee5">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org911a89a">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org5598381">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org97f31d3">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org921c3bb">5.1.2. C header</a></li>
|
||||
<li><a href="#orge9343fb">5.1.3. C source</a></li>
|
||||
<li><a href="#orgbff4a4b">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgac738ab">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orged584e0">5.1.2. C header</a></li>
|
||||
<li><a href="#orgaa3c53e">5.1.3. C source</a></li>
|
||||
<li><a href="#orgd793cfe">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fd01e6">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgbff78e7">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org4ea8179">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgfaf1ae0">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8cee5ce">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org129bca3">6.1.2. C header</a></li>
|
||||
<li><a href="#org29392e9">6.1.3. C source</a></li>
|
||||
<li><a href="#orgeccd754">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orga35a18b">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org5e6c749">6.1.2. C header</a></li>
|
||||
<li><a href="#orgeb24ef4">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf285d24">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81f7be8">7. Helper Functions</a>
|
||||
<li><a href="#orgf309280">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org72f6e51">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgbe9a029">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0191405">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org53dc775">7.1.2. C header</a></li>
|
||||
<li><a href="#orga2055c5">7.1.3. C source</a></li>
|
||||
<li><a href="#org160f52f">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgb24fe66">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org5db7390">7.1.2. C header</a></li>
|
||||
<li><a href="#org948abc3">7.1.3. C source</a></li>
|
||||
<li><a href="#org0fb7725">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbf44f1">8. End of files</a></li>
|
||||
<li><a href="#orgf010c08">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20c56de" class="outline-2">
|
||||
<h2 id="org20c56de"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgfeaf0a6" class="outline-2">
|
||||
<h2 id="orgfeaf0a6"><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>
|
||||
@ -443,12 +443,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43cc1a2" class="outline-2">
|
||||
<h2 id="org43cc1a2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org08b3009" class="outline-2">
|
||||
<h2 id="org08b3009"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbc3b913" class="outline-3">
|
||||
<h3 id="orgbc3b913"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orga8f3df4" class="outline-3">
|
||||
<h3 id="orga8f3df4"><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
|
||||
@ -490,7 +490,7 @@ 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="orgbf59319" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga620626" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6826e8" class="outline-4">
|
||||
<h4 id="orgd6826e8"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3d5dbc0" class="outline-4">
|
||||
<h4 id="org3d5dbc0"><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>
|
||||
@ -585,8 +585,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51fc726" class="outline-4">
|
||||
<h4 id="org51fc726"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge51109f" class="outline-4">
|
||||
<h4 id="orge51109f"><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> (
|
||||
@ -704,7 +704,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb2583e0"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sherman_morrison_</span>{Dim}(
|
||||
<pre class="src src-c" id="org063c194"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sherman_morrison_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -2443,8 +2443,8 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgd4ce66a" class="outline-4">
|
||||
<h4 id="orgd4ce66a"><span class="section-number-4">2.1.3</span> Performance</h4>
|
||||
<div id="outline-container-orgeb55260" class="outline-4">
|
||||
<h4 id="orgeb55260"><span class="section-number-4">2.1.3</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -2456,12 +2456,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e58563" class="outline-2">
|
||||
<h2 id="org7e58563"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgb15e5a5" class="outline-2">
|
||||
<h2 id="orgb15e5a5"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3758e44" class="outline-3">
|
||||
<h3 id="org3758e44"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgfe0b5d4" class="outline-3">
|
||||
<h3 id="orgfe0b5d4"><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
|
||||
@ -2485,7 +2485,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org564795f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgafb0b59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2557,8 +2557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37a058b" class="outline-4">
|
||||
<h4 id="org37a058b"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb3bfa90" class="outline-4">
|
||||
<h4 id="orgb3bfa90"><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>
|
||||
@ -2572,8 +2572,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc660bd" class="outline-4">
|
||||
<h4 id="orgdc660bd"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org81929a9" class="outline-4">
|
||||
<h4 id="org81929a9"><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> (
|
||||
@ -2590,8 +2590,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93ca9f3" class="outline-4">
|
||||
<h4 id="org93ca9f3"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2dca10d" class="outline-4">
|
||||
<h4 id="org2dca10d"><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>
|
||||
@ -2678,8 +2678,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89dc525" class="outline-4">
|
||||
<h4 id="org89dc525"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0fabe21" class="outline-4">
|
||||
<h4 id="org0fabe21"><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
|
||||
@ -2690,12 +2690,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07fc1ef" class="outline-2">
|
||||
<h2 id="org07fc1ef"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org353ddd8" class="outline-2">
|
||||
<h2 id="org353ddd8"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orge6ba9f6" class="outline-3">
|
||||
<h3 id="orge6ba9f6"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org0826cb9" class="outline-3">
|
||||
<h3 id="org0826cb9"><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
|
||||
@ -2716,7 +2716,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org35fc13f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e0a084" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2788,8 +2788,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ac8b29" class="outline-4">
|
||||
<h4 id="org5ac8b29"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org86f47bd" class="outline-4">
|
||||
<h4 id="org86f47bd"><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>
|
||||
@ -2803,8 +2803,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2335dab" class="outline-4">
|
||||
<h4 id="org2335dab"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0150dcb" class="outline-4">
|
||||
<h4 id="org0150dcb"><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> (
|
||||
@ -2821,8 +2821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb18fa48" class="outline-4">
|
||||
<h4 id="orgb18fa48"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2774d14" class="outline-4">
|
||||
<h4 id="org2774d14"><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>
|
||||
@ -2924,8 +2924,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82941da" class="outline-4">
|
||||
<h4 id="org82941da"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org03ec175" class="outline-4">
|
||||
<h4 id="org03ec175"><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
|
||||
@ -2936,12 +2936,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e8d82c" class="outline-2">
|
||||
<h2 id="org0e8d82c"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgba64ee5" class="outline-2">
|
||||
<h2 id="orgba64ee5"><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-org911a89a" class="outline-3">
|
||||
<h3 id="org911a89a"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org5598381" class="outline-3">
|
||||
<h3 id="org5598381"><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
|
||||
@ -2963,7 +2963,7 @@ 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="orge228207" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfed9340" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3047,8 +3047,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org97f31d3" class="outline-4">
|
||||
<h4 id="org97f31d3"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgac738ab" class="outline-4">
|
||||
<h4 id="orgac738ab"><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>
|
||||
@ -3063,8 +3063,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org921c3bb" class="outline-4">
|
||||
<h4 id="org921c3bb"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orged584e0" class="outline-4">
|
||||
<h4 id="orged584e0"><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> (
|
||||
@ -3082,8 +3082,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9343fb" class="outline-4">
|
||||
<h4 id="orge9343fb"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgaa3c53e" class="outline-4">
|
||||
<h4 id="orgaa3c53e"><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>
|
||||
@ -3123,8 +3123,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbff4a4b" class="outline-4">
|
||||
<h4 id="orgbff4a4b"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd793cfe" class="outline-4">
|
||||
<h4 id="orgd793cfe"><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.
|
||||
@ -3134,12 +3134,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd01e6" class="outline-2">
|
||||
<h2 id="org8fd01e6"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgbff78e7" class="outline-2">
|
||||
<h2 id="orgbff78e7"><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-org4ea8179" class="outline-3">
|
||||
<h3 id="org4ea8179"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgfaf1ae0" class="outline-3">
|
||||
<h3 id="orgfaf1ae0"><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,
|
||||
@ -3154,7 +3154,7 @@ 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="orgfcaa38e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef09c76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3234,8 +3234,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8cee5ce" class="outline-4">
|
||||
<h4 id="org8cee5ce"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga35a18b" class="outline-4">
|
||||
<h4 id="orga35a18b"><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>
|
||||
@ -3250,8 +3250,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org129bca3" class="outline-4">
|
||||
<h4 id="org129bca3"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5e6c749" class="outline-4">
|
||||
<h4 id="org5e6c749"><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> (
|
||||
@ -3269,8 +3269,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29392e9" class="outline-4">
|
||||
<h4 id="org29392e9"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgeb24ef4" class="outline-4">
|
||||
<h4 id="orgeb24ef4"><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>
|
||||
@ -3348,8 +3348,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeccd754" class="outline-4">
|
||||
<h4 id="orgeccd754"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf285d24" class="outline-4">
|
||||
<h4 id="orgf285d24"><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.
|
||||
@ -3359,8 +3359,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81f7be8" class="outline-2">
|
||||
<h2 id="org81f7be8"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf309280" class="outline-2">
|
||||
<h2 id="orgf309280"><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.
|
||||
@ -3368,8 +3368,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72f6e51" class="outline-3">
|
||||
<h3 id="org72f6e51"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgbe9a029" class="outline-3">
|
||||
<h3 id="orgbe9a029"><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.
|
||||
@ -3389,7 +3389,7 @@ 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="org34b7260" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15e877a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3483,8 +3483,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0191405" class="outline-4">
|
||||
<h4 id="org0191405"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb24fe66" class="outline-4">
|
||||
<h4 id="orgb24fe66"><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>
|
||||
@ -3501,8 +3501,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53dc775" class="outline-4">
|
||||
<h4 id="org53dc775"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5db7390" class="outline-4">
|
||||
<h4 id="org5db7390"><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> (
|
||||
@ -3522,8 +3522,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2055c5" class="outline-4">
|
||||
<h4 id="orga2055c5"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org948abc3" class="outline-4">
|
||||
<h4 id="org948abc3"><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>
|
||||
@ -3601,8 +3601,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org160f52f" class="outline-4">
|
||||
<h4 id="org160f52f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0fb7725" class="outline-4">
|
||||
<h4 id="org0fb7725"><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
|
||||
@ -3613,8 +3613,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf44f1" class="outline-2">
|
||||
<h2 id="orgdbf44f1"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgf010c08" class="outline-2">
|
||||
<h2 id="orgf010c08"><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);
|
||||
@ -3628,7 +3628,7 @@ 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: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org168a764">1. CHBrClF</a>
|
||||
<li><a href="#org8db8213">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgae58847">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge626cfd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org864ffb1">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org98e9e13">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgdc8190a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge3fcb86">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org13f5aca">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgf01f120">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa8b124">2. N2</a>
|
||||
<li><a href="#org9e80fa5">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd7f363">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdf8af57">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge786065">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org20ec08a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org07b8609">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org226ed61">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org168a764" class="outline-2">
|
||||
<h2 id="org168a764"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org8db8213" class="outline-2">
|
||||
<h2 id="org8db8213"><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-orgae58847" class="outline-3">
|
||||
<h3 id="orgae58847"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgdc8190a" class="outline-3">
|
||||
<h3 id="orgdc8190a"><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-orge626cfd" class="outline-3">
|
||||
<h3 id="orge626cfd"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge3fcb86" class="outline-3">
|
||||
<h3 id="orge3fcb86"><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-org864ffb1" class="outline-3">
|
||||
<h3 id="org864ffb1"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org13f5aca" class="outline-3">
|
||||
<h3 id="org13f5aca"><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-org98e9e13" class="outline-3">
|
||||
<h3 id="org98e9e13"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf01f120" class="outline-3">
|
||||
<h3 id="orgf01f120"><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-orgfa8b124" class="outline-2">
|
||||
<h2 id="orgfa8b124"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org9e80fa5" class="outline-2">
|
||||
<h2 id="org9e80fa5"><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-orgcd7f363" class="outline-3">
|
||||
<h3 id="orgcd7f363"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org20ec08a" class="outline-3">
|
||||
<h3 id="org20ec08a"><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-orgdf8af57" class="outline-3">
|
||||
<h3 id="orgdf8af57"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org07b8609" class="outline-3">
|
||||
<h3 id="org07b8609"><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-orge786065" class="outline-3">
|
||||
<h3 id="orge786065"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org226ed61" class="outline-3">
|
||||
<h3 id="org226ed61"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#orga3ea63a">1. Local functions</a>
|
||||
<li><a href="#org8fcae99">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd87cc0">1.1. Open file</a></li>
|
||||
<li><a href="#org46e3241">1.2. Electron</a></li>
|
||||
<li><a href="#org7f6f579">1.3. Nucleus</a>
|
||||
<li><a href="#org3fe11e3">1.1. Open file</a></li>
|
||||
<li><a href="#org4fe46e0">1.2. Electron</a></li>
|
||||
<li><a href="#org6dde014">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org16726e9">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org2e1216c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org937437c">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgd7702e5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc117c5c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgdf8a6fc">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8b1d82">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org9768342">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org1843699">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org727bcac">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb90bb64">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org8c645fc">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc242dfd">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb835a47">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8174141">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgfafed23">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgff74dc0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd291f1d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org491ef76">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org555243b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgbe6751c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgae00204">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org678a612">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge70440e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org11c802b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org63a4e68">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org09e16fb">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org570bb95">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgbcf3ba7">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf9ccc08">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgdb28a87">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf9bbfc0">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org11a2198">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgad97448">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge4df51d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org37c89d2">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf971d29">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org6d6b8c7">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9e2548">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgdda90af">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org02b87b5">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org86dc339">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfadae02">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org15257da">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6cec63e">2. Read everything</a></li>
|
||||
<li><a href="#org3cd87aa">3. Test</a>
|
||||
<li><a href="#orge471a47">2. Read everything</a></li>
|
||||
<li><a href="#org4022fa8">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org9614c94">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgbf8aa66">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org742f9a8">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf423250">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge2a58a9">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org8872cd7">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge10339f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgef66e64">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-orga3ea63a" class="outline-2">
|
||||
<h2 id="orga3ea63a"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org8fcae99" class="outline-2">
|
||||
<h2 id="org8fcae99"><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-orgfd87cc0" class="outline-3">
|
||||
<h3 id="orgfd87cc0"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org3fe11e3" class="outline-3">
|
||||
<h3 id="org3fe11e3"><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-org46e3241" class="outline-3">
|
||||
<h3 id="org46e3241"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4fe46e0" class="outline-3">
|
||||
<h3 id="org4fe46e0"><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-org7f6f579" class="outline-3">
|
||||
<h3 id="org7f6f579"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org6dde014" class="outline-3">
|
||||
<h3 id="org6dde014"><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-org16726e9" class="outline-4">
|
||||
<h4 id="org16726e9"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgd7702e5" class="outline-4">
|
||||
<h4 id="orgd7702e5"><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-org2e1216c" class="outline-4">
|
||||
<h4 id="org2e1216c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgc117c5c" class="outline-4">
|
||||
<h4 id="orgc117c5c"><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-org937437c" class="outline-4">
|
||||
<h4 id="org937437c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgdf8a6fc" class="outline-4">
|
||||
<h4 id="orgdf8a6fc"><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-orge8b1d82" class="outline-3">
|
||||
<h3 id="orge8b1d82"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org9768342" class="outline-3">
|
||||
<h3 id="org9768342"><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-org1843699" class="outline-4">
|
||||
<h4 id="org1843699"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org678a612" class="outline-4">
|
||||
<h4 id="org678a612"><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-org727bcac" class="outline-4">
|
||||
<h4 id="org727bcac"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orge70440e" class="outline-4">
|
||||
<h4 id="orge70440e"><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-orgb90bb64" class="outline-4">
|
||||
<h4 id="orgb90bb64"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org11c802b" class="outline-4">
|
||||
<h4 id="org11c802b"><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-org8c645fc" class="outline-4">
|
||||
<h4 id="org8c645fc"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org63a4e68" class="outline-4">
|
||||
<h4 id="org63a4e68"><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-orgc242dfd" class="outline-4">
|
||||
<h4 id="orgc242dfd"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org09e16fb" class="outline-4">
|
||||
<h4 id="org09e16fb"><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-orgb835a47" class="outline-4">
|
||||
<h4 id="orgb835a47"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org570bb95" class="outline-4">
|
||||
<h4 id="org570bb95"><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-org8174141" class="outline-4">
|
||||
<h4 id="org8174141"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgbcf3ba7" class="outline-4">
|
||||
<h4 id="orgbcf3ba7"><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-orgfafed23" class="outline-4">
|
||||
<h4 id="orgfafed23"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgf9ccc08" class="outline-4">
|
||||
<h4 id="orgf9ccc08"><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-orgff74dc0" class="outline-4">
|
||||
<h4 id="orgff74dc0"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgdb28a87" class="outline-4">
|
||||
<h4 id="orgdb28a87"><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-orgd291f1d" class="outline-4">
|
||||
<h4 id="orgd291f1d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf9bbfc0" class="outline-4">
|
||||
<h4 id="orgf9bbfc0"><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-org491ef76" class="outline-4">
|
||||
<h4 id="org491ef76"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org11a2198" class="outline-4">
|
||||
<h4 id="org11a2198"><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-org555243b" class="outline-4">
|
||||
<h4 id="org555243b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgad97448" class="outline-4">
|
||||
<h4 id="orgad97448"><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-orgbe6751c" class="outline-4">
|
||||
<h4 id="orgbe6751c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orge4df51d" class="outline-4">
|
||||
<h4 id="orge4df51d"><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-orgae00204" class="outline-4">
|
||||
<h4 id="orgae00204"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org37c89d2" class="outline-4">
|
||||
<h4 id="org37c89d2"><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-orgf971d29" class="outline-3">
|
||||
<h3 id="orgf971d29"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org6d6b8c7" class="outline-3">
|
||||
<h3 id="org6d6b8c7"><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-orgb9e2548" class="outline-4">
|
||||
<h4 id="orgb9e2548"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org02b87b5" class="outline-4">
|
||||
<h4 id="org02b87b5"><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-orgdda90af" class="outline-4">
|
||||
<h4 id="orgdda90af"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org86dc339" class="outline-4">
|
||||
<h4 id="org86dc339"><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-orgfadae02" class="outline-3">
|
||||
<h3 id="orgfadae02"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org15257da" class="outline-3">
|
||||
<h3 id="org15257da"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6cec63e" class="outline-2">
|
||||
<h2 id="org6cec63e"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge471a47" class="outline-2">
|
||||
<h2 id="orge471a47"><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-org3cd87aa" class="outline-2">
|
||||
<h2 id="org3cd87aa"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org4022fa8" class="outline-2">
|
||||
<h2 id="org4022fa8"><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-org9614c94" class="outline-4">
|
||||
<h4 id="org9614c94"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge2a58a9" class="outline-4">
|
||||
<h4 id="orge2a58a9"><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-orgbf8aa66" class="outline-4">
|
||||
<h4 id="orgbf8aa66"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org8872cd7" class="outline-4">
|
||||
<h4 id="org8872cd7"><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-org742f9a8" class="outline-4">
|
||||
<h4 id="org742f9a8"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge10339f" class="outline-4">
|
||||
<h4 id="orge10339f"><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-orgf423250" class="outline-4">
|
||||
<h4 id="orgf423250"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgef66e64" class="outline-4">
|
||||
<h4 id="orgef66e64"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-20 Fri 17:50 -->
|
||||
<!-- 2023-01-25 Wed 10:04 -->
|
||||
<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="#org1fb62c9">1. Verificarlo probes</a>
|
||||
<li><a href="#org90ed509">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb3301e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgcc3e0f8">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf6e58c6">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org1997e40">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org5cfa696">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4c63ece">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7de3cf0">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org65f4ad4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd15f116">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb38f972">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="#orgab23fa3">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgace937f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fb62c9" class="outline-2">
|
||||
<h2 id="org1fb62c9"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org90ed509" class="outline-2">
|
||||
<h2 id="org90ed509"><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-orgeb3301e" class="outline-3">
|
||||
<h3 id="orgeb3301e"><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-org4c63ece" class="outline-3">
|
||||
<h3 id="org4c63ece"><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-orgcc3e0f8" class="outline-3">
|
||||
<h3 id="orgcc3e0f8"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org7de3cf0" class="outline-3">
|
||||
<h3 id="org7de3cf0"><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-orgf6e58c6" class="outline-3">
|
||||
<h3 id="orgf6e58c6"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org65f4ad4" class="outline-3">
|
||||
<h3 id="org65f4ad4"><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-org1997e40" class="outline-3">
|
||||
<h3 id="org1997e40"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgd15f116" class="outline-3">
|
||||
<h3 id="orgd15f116"><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-org5cfa696" class="outline-3">
|
||||
<h3 id="org5cfa696"><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-orgb38f972" class="outline-3">
|
||||
<h3 id="orgb38f972"><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-orgab23fa3" class="outline-2">
|
||||
<h2 id="orgab23fa3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgace937f" class="outline-2">
|
||||
<h2 id="orgace937f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-20 Fri 17:50</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user