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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-04-10 Wed 14:39 -->
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<!-- 2024-05-08 Wed 11:57 -->
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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: 2024-04-10 Wed 14:39</p>
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||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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|
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-04-10 Wed 14:39 -->
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||||
<!-- 2024-05-08 Wed 11:57 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2669a3a">1. Installing QMCkl</a>
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||||
<li><a href="#orgb3d45b0">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org7e2da21">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgb24c2aa">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org54a8b84">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgf9e9095">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
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||||
<li><a href="#orga2755d4">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgb8db61b">3. Developing in QMCkl</a>
|
||||
<li><a href="#org220d54c">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc1d4bcf">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org93e72bb">3.1. Literate programming</a></li>
|
||||
<li><a href="#org9f917e4">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcd25246">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgc06a7bd">3.4. Coding rules</a></li>
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||||
<li><a href="#org8c0be75">3.5. Design of the library</a></li>
|
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<li><a href="#org4b68844">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orga74d9e3">3.7. Application programming interface</a></li>
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||||
<li><a href="#org4ceb89e">3.8. Global state</a></li>
|
||||
<li><a href="#org26eafe6">3.9. Headers</a></li>
|
||||
<li><a href="#org5905bed">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd58eee1">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgbc57560">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org28ea824">3.13. Algorithms</a></li>
|
||||
<li><a href="#orga95b02c">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgcb0ffdd">3.2. Source code editing</a></li>
|
||||
<li><a href="#org9855f1c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0381d14">3.4. Coding rules</a></li>
|
||||
<li><a href="#org411e455">3.5. Design of the library</a></li>
|
||||
<li><a href="#org789f000">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org499611f">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org69f42a4">3.8. Global state</a></li>
|
||||
<li><a href="#org28b34a4">3.9. Headers</a></li>
|
||||
<li><a href="#orga47cef9">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org5fbe9e1">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgf8dc6d2">3.12. Numerical precision</a></li>
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<li><a href="#orgf481a27">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-org2669a3a" class="outline-2">
|
||||
<h2 id="org2669a3a"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb3d45b0" class="outline-2">
|
||||
<h2 id="orgb3d45b0"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org7e2da21" class="outline-3">
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||||
<h3 id="org7e2da21"><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-org54a8b84" class="outline-3">
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||||
<h3 id="org54a8b84"><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-orgb24c2aa" class="outline-3">
|
||||
<h3 id="orgb24c2aa"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgf9e9095" class="outline-3">
|
||||
<h3 id="orgf9e9095"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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||||
@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orga2755d4" class="outline-2">
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<h2 id="orga2755d4"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org220d54c" class="outline-2">
|
||||
<h2 id="org220d54c"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgb8db61b" class="outline-2">
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||||
<h2 id="orgb8db61b"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc1d4bcf" class="outline-2">
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||||
<h2 id="orgc1d4bcf"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
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||||
<div id="outline-container-org93e72bb" class="outline-3">
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<h3 id="org93e72bb"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orga95b02c" class="outline-3">
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||||
<h3 id="orga95b02c"><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-org9f917e4" class="outline-3">
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<h3 id="org9f917e4"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orgcb0ffdd" class="outline-3">
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||||
<h3 id="orgcb0ffdd"><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-orgcd25246" class="outline-3">
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||||
<h3 id="orgcd25246"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org9855f1c" class="outline-3">
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||||
<h3 id="org9855f1c"><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>
|
||||
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
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgc06a7bd" class="outline-3">
|
||||
<h3 id="orgc06a7bd"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org0381d14" class="outline-3">
|
||||
<h3 id="org0381d14"><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-org8c0be75" class="outline-3">
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||||
<h3 id="org8c0be75"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org411e455" class="outline-3">
|
||||
<h3 id="org411e455"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org4b68844" class="outline-3">
|
||||
<h3 id="org4b68844"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org789f000" class="outline-3">
|
||||
<h3 id="org789f000"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orga74d9e3" class="outline-3">
|
||||
<h3 id="orga74d9e3"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org499611f" class="outline-3">
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||||
<h3 id="org499611f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org4ceb89e" class="outline-3">
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||||
<h3 id="org4ceb89e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org69f42a4" class="outline-3">
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||||
<h3 id="org69f42a4"><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="orgb13b95f">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orge20ea45">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org26eafe6" class="outline-3">
|
||||
<h3 id="org26eafe6"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org28b34a4" class="outline-3">
|
||||
<h3 id="org28b34a4"><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-org5905bed" class="outline-3">
|
||||
<h3 id="org5905bed"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orga47cef9" class="outline-3">
|
||||
<h3 id="orga47cef9"><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="#orgb13b95f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge20ea45"><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-orgd58eee1" class="outline-3">
|
||||
<h3 id="orgd58eee1"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org5fbe9e1" class="outline-3">
|
||||
<h3 id="org5fbe9e1"><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-orgbc57560" class="outline-3">
|
||||
<h3 id="orgbc57560"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgf8dc6d2" class="outline-3">
|
||||
<h3 id="orgf8dc6d2"><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="#orgb13b95f"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge20ea45"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28ea824" class="outline-3">
|
||||
<h3 id="org28ea824"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgf481a27" class="outline-3">
|
||||
<h3 id="orgf481a27"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
258
qmckl_ao.html
258
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga8994ba">1. Introduction</a></li>
|
||||
<li><a href="#org610ac7b">2. Context</a>
|
||||
<li><a href="#org12c6987">1. Introduction</a></li>
|
||||
<li><a href="#org72762e3">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3676445">2.1. Constant data</a>
|
||||
<li><a href="#org6222d8c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgb495ae0">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org0fa1c85">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8db659d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4d8b889">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgaea2f92">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7fa9747">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9f6af0">2.1.2. Access functions</a>
|
||||
<li><a href="#org711e2d6">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8d3be2b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org55c17da">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb2317c2">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgb0b2751">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6030a4f">2.2. Computed data</a>
|
||||
<li><a href="#org3739f74">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org54209a8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0e52313">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd2d9c9c">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org43bdfd0">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgff94e22">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9ea4fb5">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c53bfe">3. Radial part</a>
|
||||
<li><a href="#org25edfc6">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8ddd4be">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf74157f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1b8497b">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orge62d1c1">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org8359fb2">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdead9a7">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52d6956">4. Polynomial part</a>
|
||||
<li><a href="#orge26c59d">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org344c65e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgecdc73c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgdb95f36">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orga0c3368">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77dd8f1">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org0bb3ff8">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org94e8a03">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org00f7c45">5.2. Values only</a>
|
||||
<li><a href="#org4d051eb">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orge185a14">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org964c286">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1ffb198">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb1193a7">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org5162f72">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9e86797">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org986e2a0">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7fafac">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgbe4d8e0">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org172a807">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org1420e50">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org1cb6086">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org46228f4">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org2cc85ff">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orge7ba948">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8994ba" class="outline-2">
|
||||
<h2 id="orga8994ba"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org12c6987" class="outline-2">
|
||||
<h2 id="org12c6987"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org610ac7b" class="outline-2">
|
||||
<h2 id="org610ac7b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org72762e3" class="outline-2">
|
||||
<h2 id="org72762e3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3676445" class="outline-3">
|
||||
<h3 id="org3676445"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org6222d8c" class="outline-3">
|
||||
<h3 id="org6222d8c"><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="orgcc5bf59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2978966" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgd648b5d"><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="org5933d81"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org4c67ab9"><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="org73cc7a1"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb495ae0" class="outline-4">
|
||||
<h4 id="orgb495ae0"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org0fa1c85" class="outline-4">
|
||||
<h4 id="org0fa1c85"><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="#org610ac7b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org72762e3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8db659d" class="outline-5">
|
||||
<h5 id="org8db659d"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgaea2f92" class="outline-5">
|
||||
<h5 id="orgaea2f92"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d8b889" class="outline-5">
|
||||
<h5 id="org4d8b889"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org7fa9747" class="outline-5">
|
||||
<h5 id="org7fa9747"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9f6af0" class="outline-4">
|
||||
<h4 id="orgc9f6af0"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org711e2d6" class="outline-4">
|
||||
<h4 id="org711e2d6"><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="#org610ac7b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org72762e3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d3be2b" class="outline-5">
|
||||
<h5 id="org8d3be2b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb2317c2" class="outline-5">
|
||||
<h5 id="orgb2317c2"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55c17da" class="outline-5">
|
||||
<h5 id="org55c17da"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgb0b2751" class="outline-5">
|
||||
<h5 id="orgb0b2751"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6030a4f" class="outline-3">
|
||||
<h3 id="org6030a4f"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org3739f74" class="outline-3">
|
||||
<h3 id="org3739f74"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54209a8" class="outline-4">
|
||||
<h4 id="org54209a8"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org43bdfd0" class="outline-4">
|
||||
<h4 id="org43bdfd0"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e52313" class="outline-4">
|
||||
<h4 id="org0e52313"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgff94e22" class="outline-4">
|
||||
<h4 id="orgff94e22"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2d9c9c" class="outline-4">
|
||||
<h4 id="orgd2d9c9c"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org9ea4fb5" class="outline-4">
|
||||
<h4 id="org9ea4fb5"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf74157f">3.2</a>.
|
||||
See section <a href="#org8359fb2">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orgf74157f">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org1b8497b">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgdead9a7">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org1b8497b">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="#org77dd8f1">5</a>.
|
||||
See section <a href="#org0bb3ff8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org77dd8f1">5</a>.
|
||||
the current coordinates. See section <a href="#org0bb3ff8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c53bfe" class="outline-2">
|
||||
<h2 id="org4c53bfe"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org25edfc6" class="outline-2">
|
||||
<h2 id="org25edfc6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8ddd4be" class="outline-3">
|
||||
<h3 id="org8ddd4be"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orge62d1c1" class="outline-3">
|
||||
<h3 id="orge62d1c1"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf74157f" class="outline-3">
|
||||
<h3 id="orgf74157f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org8359fb2" class="outline-3">
|
||||
<h3 id="org8359fb2"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org99e1627" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc85d1e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b8497b" class="outline-3">
|
||||
<h3 id="org1b8497b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgdead9a7" class="outline-3">
|
||||
<h3 id="orgdead9a7"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org2649af1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4727fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2164,6 +2164,7 @@ Requirements:
|
||||
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
|
||||
! <span style="color: #b22222;">The shift below avoids having an exact zero on a node of the orbital</span>
|
||||
x = coord(ipoint,1) - nucl_coord(inucl,1)
|
||||
y = coord(ipoint,2) - nucl_coord(inucl,2)
|
||||
z = coord(ipoint,3) - nucl_coord(inucl,3)
|
||||
@ -2228,8 +2229,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52d6956" class="outline-2">
|
||||
<h2 id="org52d6956"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge26c59d" class="outline-2">
|
||||
<h2 id="orge26c59d"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2249,8 +2250,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org344c65e" class="outline-3">
|
||||
<h3 id="org344c65e"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgdb95f36" class="outline-3">
|
||||
<h3 id="orgdb95f36"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2262,7 +2263,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org2e8a662" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80b2306" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2404,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecdc73c" class="outline-3">
|
||||
<h3 id="orgecdc73c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orga0c3368" class="outline-3">
|
||||
<h3 id="orga0c3368"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2450,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org56c9101" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d122fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2660,8 +2661,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
|
||||
! <span style="color: #b22222;">The shift below is such that polynomials will not make the AO equal to zero at the nodes of the orbitals</span>
|
||||
<span style="color: #a020f0;">do</span> i=1,3
|
||||
Y(i) = X(i) - R(i)
|
||||
Y(i) = X(i) - R(i) + 1.d-20
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (lmax == 0) <span style="color: #a020f0;">then</span>
|
||||
@ -2963,6 +2965,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">if</span> (ldl < 3) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_7;
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">m</span>;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">shift</span>=1.e-20;
|
||||
|
||||
<span style="color: #a020f0;">switch</span> (lmax) {
|
||||
<span style="color: #a020f0;">case</span> 0:
|
||||
@ -3000,7 +3003,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ldv == 4) {
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[20] = {1.0, X[0]-R[0], X[1]-R[1], X[2]-R[2],
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[20] = {1.0, X[0]-R[0]+shift, X[1]-R[1]+shift, X[2]-R[2]+shift,
|
||||
0.0, 1.0, 0.0, 0.0,
|
||||
0.0, 0.0, 1.0, 0.0,
|
||||
0.0, 0.0, 0.0, 1.0,
|
||||
@ -3024,9 +3027,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
vgl5[k] = 0.0;
|
||||
}
|
||||
vgl1[0] = 1.0;
|
||||
vgl1[1] = X[0]-R[0];
|
||||
vgl1[2] = X[1]-R[1];
|
||||
vgl1[3] = X[2]-R[2];
|
||||
vgl1[1] = X[0]-R[0]+shift;
|
||||
vgl1[2] = X[1]-R[1]+shift;
|
||||
vgl1[3] = X[2]-R[2]+shift;
|
||||
vgl2[1] = 1.0;
|
||||
vgl3[2] = 1.0;
|
||||
vgl4[3] = 1.0;
|
||||
@ -3068,10 +3071,11 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ldv == 50) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[50] = {
|
||||
1.0, Y[0], Y[1], Y[2], Y[0] * Y[0],
|
||||
Y[0] * Y[1], Y[0] * Y[2], Y[1] * Y[1], Y[1] * Y[2], Y[2] * Y[2],
|
||||
0.0, 1.0, 0.0, 0.0, Y[0] + Y[0],
|
||||
Y[1], Y[2], 0.0, 0.0, 0.0,
|
||||
1.0, Y[0]+shift, Y[1]+shift, Y[2]+shift,
|
||||
Y[0] * Y[0]+shift, Y[0] * Y[1]+shift, Y[0] * Y[2]+shift,
|
||||
Y[1] * Y[1]+shift, Y[1] * Y[2]+shift, Y[2] * Y[2]+shift,
|
||||
0.0, 1.0, 0.0, 0.0,
|
||||
Y[0] + Y[0], Y[1], Y[2], 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 1.0, 0.0, 0.0,
|
||||
Y[0], 0.0, Y[1] + Y[1], Y[2], 0.0,
|
||||
0.0, 0.0, 0.0, 1.0, 0.0,
|
||||
@ -3087,10 +3091,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + 3*ldv;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv << 2);
|
||||
|
||||
vgl1[0] = 1.0 ; vgl1[1] = Y[0] ; vgl1[2] = Y[1];
|
||||
vgl1[3] = Y[2] ; vgl1[4] = Y[0]*Y[0]; vgl1[5] = Y[0]*Y[1];
|
||||
vgl1[6] = Y[0]*Y[2]; vgl1[7] = Y[1]*Y[1]; vgl1[8] = Y[1]*Y[2];
|
||||
vgl1[9] = Y[2]*Y[2];
|
||||
vgl1[0] = 1.0 ; vgl1[1] = Y[0]+shift ; vgl1[2] = Y[1]+shift;
|
||||
vgl1[3] = Y[2]+shift ; vgl1[4] = Y[0]*Y[0]+shift; vgl1[5] = Y[0]*Y[1]+shift;
|
||||
vgl1[6] = Y[0]*Y[2]+shift; vgl1[7] = Y[1]*Y[1]+shift; vgl1[8] = Y[1]*Y[2]+shift;
|
||||
vgl1[9] = Y[2]*Y[2]+shift;
|
||||
|
||||
vgl2[0] = 0.0 ; vgl2[1] = 1.0 ; vgl2[2] = 0.0 ;
|
||||
vgl2[3] = 0.0 ; vgl2[4] = Y[0]+Y[0]; vgl2[5] = Y[1];
|
||||
@ -3128,7 +3132,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">Y</span>[3] = { X[0]-R[0],
|
||||
X[1]-R[1],
|
||||
X[2]-R[2] };
|
||||
X[2]-R[2]};
|
||||
|
||||
assert(size_max > lmax+3);
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">pows</span>[3][size_max];
|
||||
@ -3166,9 +3170,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
vgl5[k] = 0.0;
|
||||
}
|
||||
vgl1[0] = 1.0;
|
||||
vgl1[1] = Y[0];
|
||||
vgl1[2] = Y[1];
|
||||
vgl1[3] = Y[2];
|
||||
vgl1[1] = Y[0]+shift;
|
||||
vgl1[2] = Y[1]+shift;
|
||||
vgl1[3] = Y[2]+shift;
|
||||
|
||||
vgl2[1] = 1.0;
|
||||
vgl3[2] = 1.0;
|
||||
@ -3195,7 +3199,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
l[m][1] = b;
|
||||
l[m][2] = c;
|
||||
|
||||
vgl1[m] = xy * pows[2][c+2];
|
||||
vgl1[m] = xy * pows[2][c+2]+shift;
|
||||
|
||||
xy *= dc;
|
||||
xz *= db;
|
||||
@ -3242,12 +3246,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77dd8f1" class="outline-2">
|
||||
<h2 id="org77dd8f1"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org0bb3ff8" class="outline-2">
|
||||
<h2 id="org0bb3ff8"><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-org94e8a03" class="outline-3">
|
||||
<h3 id="org94e8a03"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org4d051eb" class="outline-3">
|
||||
<h3 id="org4d051eb"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3413,14 +3417,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00f7c45" class="outline-3">
|
||||
<h3 id="org00f7c45"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orge185a14" class="outline-3">
|
||||
<h3 id="orge185a14"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org964c286" class="outline-4">
|
||||
<h4 id="org964c286"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org5162f72" class="outline-4">
|
||||
<h4 id="org5162f72"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgb5e8ffc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge81db7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3660,10 +3664,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ffb198" class="outline-4">
|
||||
<h4 id="org1ffb198"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org9e86797" class="outline-4">
|
||||
<h4 id="org9e86797"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org22c35c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e1a21c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3821,8 +3825,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1193a7" class="outline-4">
|
||||
<h4 id="orgb1193a7"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org986e2a0" class="outline-4">
|
||||
<h4 id="org986e2a0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3871,14 +3875,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7fafac" class="outline-3">
|
||||
<h3 id="orgf7fafac"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgbe4d8e0" class="outline-3">
|
||||
<h3 id="orgbe4d8e0"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-org172a807" class="outline-4">
|
||||
<h4 id="org172a807"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org46228f4" class="outline-4">
|
||||
<h4 id="org46228f4"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org8c2c373" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org934a077" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4146,10 +4150,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1420e50" class="outline-4">
|
||||
<h4 id="org1420e50"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2cc85ff" class="outline-4">
|
||||
<h4 id="org2cc85ff"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orge4548be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org766478a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4308,8 +4312,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1cb6086" class="outline-4">
|
||||
<h4 id="org1cb6086"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orge7ba948" class="outline-4">
|
||||
<h4 id="orge7ba948"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4361,7 +4365,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb916bb8">-</a></li>
|
||||
<li><a href="#org5fb3c06">1. Data types</a>
|
||||
<li><a href="#org39a3a5e">-</a></li>
|
||||
<li><a href="#orgb03cc33">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org7f2594c">1.1. Vector</a></li>
|
||||
<li><a href="#org61f5c2c">1.2. Matrix</a></li>
|
||||
<li><a href="#org045e2c4">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfa8f38d">1.4. Reshaping</a>
|
||||
<li><a href="#org7f4ed21">1.1. Vector</a></li>
|
||||
<li><a href="#org7aa737c">1.2. Matrix</a></li>
|
||||
<li><a href="#org8e5b412">1.3. Tensor</a></li>
|
||||
<li><a href="#orge119e2a">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org285ba5d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org881f985">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6187e7f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgcd27bd1">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb2d73eb">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org8f40974">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orge48d2e2">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgcdcde97">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc51065b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc71d8d6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd2db42e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org40bd106">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd41f0f7">1.5. Access macros</a></li>
|
||||
<li><a href="#org4c03f4a">1.6. Set all elements</a>
|
||||
<li><a href="#org4af2d4c">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb349b9b">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org127c81c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6c17609">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9a74061">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org972c469">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7c2b190">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8b1abe2">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38bb765">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org666bcb1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgf5e8997">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgd2d43db">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org418ff74">2. Matrix operations</a>
|
||||
<li><a href="#orgfb32016">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orge5dece8">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgebb8319">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orge227cef">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org77a7ab3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgd85fd7a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgc88c2e0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga03dde7">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org4946a8b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6d972eb">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org02a0799">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd77ed00">2.5.1. C interface</a></li>
|
||||
<li><a href="#org80408ad">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf26275">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgf895eb5">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org092c1c1">3. Utilities</a></li>
|
||||
<li><a href="#org574c0ec">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb916bb8" class="outline-2">
|
||||
<h2 id="orgb916bb8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb916bb8">
|
||||
<div id="outline-container-org39a3a5e" class="outline-2">
|
||||
<h2 id="org39a3a5e">-</h2>
|
||||
<div class="outline-text-2" id="text-org39a3a5e">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fb3c06" class="outline-2">
|
||||
<h2 id="org5fb3c06"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgb03cc33" class="outline-2">
|
||||
<h2 id="orgb03cc33"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7f2594c" class="outline-3">
|
||||
<h3 id="org7f2594c"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org7f4ed21" class="outline-3">
|
||||
<h3 id="org7f4ed21"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61f5c2c" class="outline-3">
|
||||
<h3 id="org61f5c2c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org7aa737c" class="outline-3">
|
||||
<h3 id="org7aa737c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org045e2c4" class="outline-3">
|
||||
<h3 id="org045e2c4"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org8e5b412" class="outline-3">
|
||||
<h3 id="org8e5b412"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa8f38d" class="outline-3">
|
||||
<h3 id="orgfa8f38d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orge119e2a" class="outline-3">
|
||||
<h3 id="orge119e2a"><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-org285ba5d" class="outline-4">
|
||||
<h4 id="org285ba5d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orge48d2e2" class="outline-4">
|
||||
<h4 id="orge48d2e2"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org881f985" class="outline-4">
|
||||
<h4 id="org881f985"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgcdcde97" class="outline-4">
|
||||
<h4 id="orgcdcde97"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6187e7f" class="outline-4">
|
||||
<h4 id="org6187e7f"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgc51065b" class="outline-4">
|
||||
<h4 id="orgc51065b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd27bd1" class="outline-4">
|
||||
<h4 id="orgcd27bd1"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgc71d8d6" class="outline-4">
|
||||
<h4 id="orgc71d8d6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2d73eb" class="outline-4">
|
||||
<h4 id="orgb2d73eb"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgd2db42e" class="outline-4">
|
||||
<h4 id="orgd2db42e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f40974" class="outline-4">
|
||||
<h4 id="org8f40974"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org40bd106" class="outline-4">
|
||||
<h4 id="org40bd106"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd41f0f7" class="outline-3">
|
||||
<h3 id="orgd41f0f7"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org4af2d4c" class="outline-3">
|
||||
<h3 id="org4af2d4c"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c03f4a" class="outline-3">
|
||||
<h3 id="org4c03f4a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgb349b9b" class="outline-3">
|
||||
<h3 id="orgb349b9b"><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-org127c81c" class="outline-4">
|
||||
<h4 id="org127c81c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org972c469" class="outline-4">
|
||||
<h4 id="org972c469"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c17609" class="outline-4">
|
||||
<h4 id="org6c17609"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org7c2b190" class="outline-4">
|
||||
<h4 id="org7c2b190"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a74061" class="outline-4">
|
||||
<h4 id="org9a74061"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org8b1abe2" class="outline-4">
|
||||
<h4 id="org8b1abe2"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38bb765" class="outline-3">
|
||||
<h3 id="org38bb765"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgf5e8997" class="outline-3">
|
||||
<h3 id="orgf5e8997"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org666bcb1" class="outline-3">
|
||||
<h3 id="org666bcb1"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgd2d43db" class="outline-3">
|
||||
<h3 id="orgd2d43db"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org418ff74" class="outline-2">
|
||||
<h2 id="org418ff74"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgfb32016" class="outline-2">
|
||||
<h2 id="orgfb32016"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge5dece8" class="outline-3">
|
||||
<h3 id="orge5dece8"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgc88c2e0" class="outline-3">
|
||||
<h3 id="orgc88c2e0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org7161745" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fb65be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebb8319" class="outline-3">
|
||||
<h3 id="orgebb8319"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orga03dde7" class="outline-3">
|
||||
<h3 id="orga03dde7"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="orga367dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96da318" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge227cef" class="outline-3">
|
||||
<h3 id="orge227cef"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org4946a8b" class="outline-3">
|
||||
<h3 id="org4946a8b"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb108cc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7723bac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77a7ab3" class="outline-3">
|
||||
<h3 id="org77a7ab3"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6d972eb" class="outline-3">
|
||||
<h3 id="org6d972eb"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org155e407" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga75f34a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd85fd7a" class="outline-3">
|
||||
<h3 id="orgd85fd7a"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org02a0799" class="outline-3">
|
||||
<h3 id="org02a0799"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org8ff2913" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc22ac41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd77ed00" class="outline-4">
|
||||
<h4 id="orgd77ed00"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org80408ad" class="outline-4">
|
||||
<h4 id="org80408ad"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf26275" class="outline-3">
|
||||
<h3 id="orgdf26275"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgf895eb5" class="outline-3">
|
||||
<h3 id="orgf895eb5"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org092c1c1" class="outline-2">
|
||||
<h2 id="org092c1c1"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org574c0ec" class="outline-2">
|
||||
<h2 id="org574c0ec"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org9a496fb">1. Context handling</a>
|
||||
<li><a href="#org3aea2fe">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org5908aa0">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b82c01">1.2. Creation</a></li>
|
||||
<li><a href="#org285b592">1.3. Locking</a></li>
|
||||
<li><a href="#org39da0db">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org819f4a8">1.5. Destroy</a></li>
|
||||
<li><a href="#org9fe3087">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf206821">1.2. Creation</a></li>
|
||||
<li><a href="#orge87a918">1.3. Locking</a></li>
|
||||
<li><a href="#org0df62cb">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8b488af">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a496fb" class="outline-2">
|
||||
<h2 id="org9a496fb"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org3aea2fe" class="outline-2">
|
||||
<h2 id="org3aea2fe"><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="orgb630510"><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="org47cc685"><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-org5908aa0" class="outline-3">
|
||||
<h3 id="org5908aa0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9fe3087" class="outline-3">
|
||||
<h3 id="org9fe3087"><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="#org7b82c01"><code>qmckl_context_create</code></a> <a href="#org819f4a8"><code>qmckl_context_destroy</code></a> and <a href="#org39da0db"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgf206821"><code>qmckl_context_create</code></a> <a href="#org8b488af"><code>qmckl_context_destroy</code></a> and <a href="#org0df62cb"><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-org7b82c01" class="outline-3">
|
||||
<h3 id="org7b82c01"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgf206821" class="outline-3">
|
||||
<h3 id="orgf206821"><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-org285b592" class="outline-3">
|
||||
<h3 id="org285b592"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orge87a918" class="outline-3">
|
||||
<h3 id="orge87a918"><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-org39da0db" class="outline-3">
|
||||
<h3 id="org39da0db"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org0df62cb" class="outline-3">
|
||||
<h3 id="org0df62cb"><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-org819f4a8" class="outline-3">
|
||||
<h3 id="org819f4a8"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org8b488af" class="outline-3">
|
||||
<h3 id="org8b488af"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#orgae2d172">1. Context</a>
|
||||
<li><a href="#orgb815856">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0c6158f">1.1. Data structure</a></li>
|
||||
<li><a href="#org90a5798">1.2. Access functions</a></li>
|
||||
<li><a href="#org2535c64">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org31b34f1">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1c8ccf0">1.5. Test</a></li>
|
||||
<li><a href="#org72a116c">1.1. Data structure</a></li>
|
||||
<li><a href="#org12796ce">1.2. Access functions</a></li>
|
||||
<li><a href="#org5a14413">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org185dee2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org48405c7">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6232aad">2. Computation</a>
|
||||
<li><a href="#org1fea7f0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org62749bf">2.1. Determinant matrix</a>
|
||||
<li><a href="#org109d296">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3257946">2.1.1. Get</a></li>
|
||||
<li><a href="#org8497ecc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5a183dd">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org61aa358">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2bb2a43">2.1.5. Test</a></li>
|
||||
<li><a href="#orgecb6ba5">2.1.1. Get</a></li>
|
||||
<li><a href="#org7673495">2.1.2. Provide</a></li>
|
||||
<li><a href="#org880ed39">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0dfb5d2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org14d3d4f">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a16349">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org6d50a51">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3874830">2.2.1. Get</a></li>
|
||||
<li><a href="#org21be28f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd7d561f">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgae61c77">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga7f4a71">2.2.1. Get</a></li>
|
||||
<li><a href="#org16c6e0f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org05bd425">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org10f76aa">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-orgae2d172" class="outline-2">
|
||||
<h2 id="orgae2d172"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb815856" class="outline-2">
|
||||
<h2 id="orgb815856"><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-org0c6158f" class="outline-3">
|
||||
<h3 id="org0c6158f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org72a116c" class="outline-3">
|
||||
<h3 id="org72a116c"><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-org90a5798" class="outline-3">
|
||||
<h3 id="org90a5798"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org12796ce" class="outline-3">
|
||||
<h3 id="org12796ce"><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-org2535c64" class="outline-3">
|
||||
<h3 id="org2535c64"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5a14413" class="outline-3">
|
||||
<h3 id="org5a14413"><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-org31b34f1" class="outline-3">
|
||||
<h3 id="org31b34f1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org185dee2" class="outline-3">
|
||||
<h3 id="org185dee2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1c8ccf0" class="outline-3">
|
||||
<h3 id="org1c8ccf0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org48405c7" class="outline-3">
|
||||
<h3 id="org48405c7"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6232aad" class="outline-2">
|
||||
<h2 id="org6232aad"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1fea7f0" class="outline-2">
|
||||
<h2 id="org1fea7f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org62749bf" class="outline-3">
|
||||
<h3 id="org62749bf"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org109d296" class="outline-3">
|
||||
<h3 id="org109d296"><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-org3257946" class="outline-4">
|
||||
<h4 id="org3257946"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgecb6ba5" class="outline-4">
|
||||
<h4 id="orgecb6ba5"><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-org8497ecc" class="outline-4">
|
||||
<h4 id="org8497ecc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7673495" class="outline-4">
|
||||
<h4 id="org7673495"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a183dd" class="outline-4">
|
||||
<h4 id="org5a183dd"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org880ed39" class="outline-4">
|
||||
<h4 id="org880ed39"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb3465c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1619b13" 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-org61aa358" class="outline-4">
|
||||
<h4 id="org61aa358"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org0dfb5d2" class="outline-4">
|
||||
<h4 id="org0dfb5d2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgd610968" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66f763c" 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-org2bb2a43" class="outline-4">
|
||||
<h4 id="org2bb2a43"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org14d3d4f" class="outline-4">
|
||||
<h4 id="org14d3d4f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a16349" class="outline-3">
|
||||
<h3 id="org1a16349"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org6d50a51" class="outline-3">
|
||||
<h3 id="org6d50a51"><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-org3874830" class="outline-4">
|
||||
<h4 id="org3874830"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga7f4a71" class="outline-4">
|
||||
<h4 id="orga7f4a71"><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-org21be28f" class="outline-4">
|
||||
<h4 id="org21be28f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org16c6e0f" class="outline-4">
|
||||
<h4 id="org16c6e0f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7d561f" class="outline-4">
|
||||
<h4 id="orgd7d561f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org05bd425" class="outline-4">
|
||||
<h4 id="org05bd425"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org78ac9b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd47493e" 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-orgae61c77" class="outline-4">
|
||||
<h4 id="orgae61c77"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org10f76aa" class="outline-4">
|
||||
<h4 id="org10f76aa"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgafcf117" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0448eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org63116cf">1. Squared distance</a>
|
||||
<li><a href="#org59e2732">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7cd29c9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org96cb420">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org665d1a6">1.1.1. Performance</a></li>
|
||||
<li><a href="#org0b9d211">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge198765">2. Distance</a>
|
||||
<li><a href="#org764a891">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7cd38f">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org54f672e">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8f5928d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4257224">2.1.2. C header</a></li>
|
||||
<li><a href="#org112d4ab">2.1.3. Source</a></li>
|
||||
<li><a href="#orgea57727">2.1.4. Performance</a></li>
|
||||
<li><a href="#org49e7ad6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org36a46c0">2.1.2. C header</a></li>
|
||||
<li><a href="#org0d55667">2.1.3. Source</a></li>
|
||||
<li><a href="#org85478dc">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge94a1bf">3. Rescaled Distance</a>
|
||||
<li><a href="#orgce94e3b">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4d5524">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgfc118be">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc7b194e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9ffab2c">3.1.2. C header</a></li>
|
||||
<li><a href="#org68f39e3">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb5ace11">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1c88008">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org41a9c44">3.1.2. C header</a></li>
|
||||
<li><a href="#org24029c0">3.1.3. Source</a></li>
|
||||
<li><a href="#org6b6fcc2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90411a8">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb4a81f7">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org02fbb80">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org175c4d9">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63116cf" class="outline-2">
|
||||
<h2 id="org63116cf"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org59e2732" class="outline-2">
|
||||
<h2 id="org59e2732"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7cd29c9" class="outline-3">
|
||||
<h3 id="org7cd29c9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org96cb420" class="outline-3">
|
||||
<h3 id="org96cb420"><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="org7969f20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org788eebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org665d1a6" class="outline-4">
|
||||
<h4 id="org665d1a6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org0b9d211" class="outline-4">
|
||||
<h4 id="org0b9d211"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge198765" class="outline-2">
|
||||
<h2 id="orge198765"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org764a891" class="outline-2">
|
||||
<h2 id="org764a891"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf7cd38f" class="outline-3">
|
||||
<h3 id="orgf7cd38f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org54f672e" class="outline-3">
|
||||
<h3 id="org54f672e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -712,7 +712,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgade896d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge502c34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f5928d" class="outline-4">
|
||||
<h4 id="org8f5928d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org49e7ad6" class="outline-4">
|
||||
<h4 id="org49e7ad6"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4257224" class="outline-4">
|
||||
<h4 id="org4257224"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org36a46c0" class="outline-4">
|
||||
<h4 id="org36a46c0"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org112d4ab" class="outline-4">
|
||||
<h4 id="org112d4ab"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0d55667" class="outline-4">
|
||||
<h4 id="org0d55667"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea57727" class="outline-4">
|
||||
<h4 id="orgea57727"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org85478dc" class="outline-4">
|
||||
<h4 id="org85478dc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge94a1bf" class="outline-2">
|
||||
<h2 id="orge94a1bf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgce94e3b" class="outline-2">
|
||||
<h2 id="orgce94e3b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb4d5524" class="outline-3">
|
||||
<h3 id="orgb4d5524"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgfc118be" class="outline-3">
|
||||
<h3 id="orgfc118be"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1038,7 +1038,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org16b614a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0403810" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7b194e" class="outline-4">
|
||||
<h4 id="orgc7b194e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1c88008" class="outline-4">
|
||||
<h4 id="org1c88008"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ffab2c" class="outline-4">
|
||||
<h4 id="org9ffab2c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org41a9c44" class="outline-4">
|
||||
<h4 id="org41a9c44"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68f39e3" class="outline-4">
|
||||
<h4 id="org68f39e3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org24029c0" class="outline-4">
|
||||
<h4 id="org24029c0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5ace11" class="outline-4">
|
||||
<h4 id="orgb5ace11"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6b6fcc2" class="outline-4">
|
||||
<h4 id="org6b6fcc2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org90411a8" class="outline-2">
|
||||
<h2 id="org90411a8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb4a81f7" class="outline-2">
|
||||
<h2 id="orgb4a81f7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org02fbb80" class="outline-3">
|
||||
<h3 id="org02fbb80"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org175c4d9" class="outline-3">
|
||||
<h3 id="org175c4d9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1411,7 +1411,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org5556bd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8323e2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org455805c">1. Context</a>
|
||||
<li><a href="#org40642e6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2829280">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc8ad424">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org451f09a">1.3. Access functions</a>
|
||||
<li><a href="#org22c932c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgef68b6f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge5a3a77">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1e7188b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org59841ae">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org9eb76ec">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgea6a4b6">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge81843b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orge4c6dea">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05d5121">1.4. Test</a></li>
|
||||
<li><a href="#org91ae88f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcab52a9">2. Computation</a>
|
||||
<li><a href="#org2d2d947">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org594c275">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org366085f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4bf6f50">2.1.1. Get</a></li>
|
||||
<li><a href="#org9dc9c4c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org006dfa8">2.1.3. Test</a></li>
|
||||
<li><a href="#org420d05b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfb85c0a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org54198d3">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7329336">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org46bb064">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2410792">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbf81ea6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4696a1d">2.2.3. Test</a></li>
|
||||
<li><a href="#orga08a897">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc17808b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9784fb0">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fa2370">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org7573617">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgae51282">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc09e9c2">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3995374">2.3.3. Test</a></li>
|
||||
<li><a href="#org20b9247">2.3.1. Get</a></li>
|
||||
<li><a href="#org14d6ba4">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf44ff75">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org448e803">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org32d4f7c">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4c791a0">2.4.1. Get</a></li>
|
||||
<li><a href="#org44a0bb9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org21bd699">2.4.3. Test</a></li>
|
||||
<li><a href="#org6bfebfa">2.4.1. Get</a></li>
|
||||
<li><a href="#org0a96e85">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9664759">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdb8c00">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org1f585a3">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org455805c" class="outline-2">
|
||||
<h2 id="org455805c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org40642e6" class="outline-2">
|
||||
<h2 id="org40642e6"><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-org2829280" class="outline-3">
|
||||
<h3 id="org2829280"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org22c932c" class="outline-3">
|
||||
<h3 id="org22c932c"><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-orgc8ad424" class="outline-3">
|
||||
<h3 id="orgc8ad424"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgef68b6f" class="outline-3">
|
||||
<h3 id="orgef68b6f"><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-org451f09a" class="outline-3">
|
||||
<h3 id="org451f09a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orge5a3a77" class="outline-3">
|
||||
<h3 id="orge5a3a77"><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-org1e7188b" class="outline-4">
|
||||
<h4 id="org1e7188b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgea6a4b6" class="outline-4">
|
||||
<h4 id="orgea6a4b6"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59841ae" class="outline-4">
|
||||
<h4 id="org59841ae"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orge81843b" class="outline-4">
|
||||
<h4 id="orge81843b"><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-org9eb76ec" class="outline-4">
|
||||
<h4 id="org9eb76ec"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orge4c6dea" class="outline-4">
|
||||
<h4 id="orge4c6dea"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org05d5121" class="outline-3">
|
||||
<h3 id="org05d5121"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org91ae88f" class="outline-3">
|
||||
<h3 id="org91ae88f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcab52a9" class="outline-2">
|
||||
<h2 id="orgcab52a9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2d2d947" class="outline-2">
|
||||
<h2 id="org2d2d947"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org594c275" class="outline-3">
|
||||
<h3 id="org594c275"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org366085f" class="outline-3">
|
||||
<h3 id="org366085f"><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-org4bf6f50" class="outline-4">
|
||||
<h4 id="org4bf6f50"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org420d05b" class="outline-4">
|
||||
<h4 id="org420d05b"><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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dc9c4c" class="outline-4">
|
||||
<h4 id="org9dc9c4c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfb85c0a" class="outline-4">
|
||||
<h4 id="orgfb85c0a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8ef9bda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b3196d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org006dfa8" class="outline-4">
|
||||
<h4 id="org006dfa8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org54198d3" class="outline-4">
|
||||
<h4 id="org54198d3"><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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7329336" class="outline-3">
|
||||
<h3 id="org7329336"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org46bb064" class="outline-3">
|
||||
<h3 id="org46bb064"><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
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2410792" class="outline-4">
|
||||
<h4 id="org2410792"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga08a897" class="outline-4">
|
||||
<h4 id="orga08a897"><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>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf81ea6" class="outline-4">
|
||||
<h4 id="orgbf81ea6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc17808b" class="outline-4">
|
||||
<h4 id="orgc17808b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org31536ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b8d536" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4696a1d" class="outline-4">
|
||||
<h4 id="org4696a1d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9784fb0" class="outline-4">
|
||||
<h4 id="org9784fb0"><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];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4fa2370" class="outline-3">
|
||||
<h3 id="org4fa2370"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org7573617" class="outline-3">
|
||||
<h3 id="org7573617"><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-orgae51282" class="outline-4">
|
||||
<h4 id="orgae51282"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org20b9247" class="outline-4">
|
||||
<h4 id="org20b9247"><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>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc09e9c2" class="outline-4">
|
||||
<h4 id="orgc09e9c2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org14d6ba4" class="outline-4">
|
||||
<h4 id="org14d6ba4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orge94d386" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d8832d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3995374" class="outline-4">
|
||||
<h4 id="org3995374"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgf44ff75" class="outline-4">
|
||||
<h4 id="orgf44ff75"><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">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org448e803" class="outline-3">
|
||||
<h3 id="org448e803"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org32d4f7c" class="outline-3">
|
||||
<h3 id="org32d4f7c"><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
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c791a0" class="outline-4">
|
||||
<h4 id="org4c791a0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6bfebfa" class="outline-4">
|
||||
<h4 id="org6bfebfa"><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>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44a0bb9" class="outline-4">
|
||||
<h4 id="org44a0bb9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a96e85" class="outline-4">
|
||||
<h4 id="org0a96e85"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org4029243" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd84b5e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21bd699" class="outline-4">
|
||||
<h4 id="org21bd699"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org9664759" class="outline-4">
|
||||
<h4 id="org9664759"><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];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdb8c00" class="outline-3">
|
||||
<h3 id="orgcdb8c00"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org1f585a3" class="outline-3">
|
||||
<h3 id="org1f585a3"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org3d3e5dd">-</a></li>
|
||||
<li><a href="#orgebb3fde">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf3a0b14">2. Data structure in context</a></li>
|
||||
<li><a href="#org8dde24f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org974673d">4. Get the error</a></li>
|
||||
<li><a href="#org128b148">5. Failing</a></li>
|
||||
<li><a href="#orgb5511c3">6. Last error</a>
|
||||
<li><a href="#org8dada9f">-</a></li>
|
||||
<li><a href="#org4a11ec3">1. Decoding errors</a></li>
|
||||
<li><a href="#org8954e4a">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd8875de">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga41a0e1">4. Get the error</a></li>
|
||||
<li><a href="#orga0e1cf1">5. Failing</a></li>
|
||||
<li><a href="#orgbdf7707">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgac9f858">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org46f0d9e">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a6e91f">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgf5c532f">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org2e0b5c5">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org55e0e01">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d3e5dd" class="outline-2">
|
||||
<h2 id="org3d3e5dd">-</h2>
|
||||
<div class="outline-text-2" id="text-org3d3e5dd">
|
||||
<div id="outline-container-org8dada9f" class="outline-2">
|
||||
<h2 id="org8dada9f">-</h2>
|
||||
<div class="outline-text-2" id="text-org8dada9f">
|
||||
<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="org6852101"><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="org08ab998"><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="orgb9cfccd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3cb5ce" 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-orgebb3fde" class="outline-2">
|
||||
<h2 id="orgebb3fde"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org4a11ec3" class="outline-2">
|
||||
<h2 id="org4a11ec3"><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-orgf3a0b14" class="outline-2">
|
||||
<h2 id="orgf3a0b14"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8954e4a" class="outline-2">
|
||||
<h2 id="org8954e4a"><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-org8dde24f" class="outline-2">
|
||||
<h2 id="org8dde24f"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgd8875de" class="outline-2">
|
||||
<h2 id="orgd8875de"><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-org974673d" class="outline-2">
|
||||
<h2 id="org974673d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orga41a0e1" class="outline-2">
|
||||
<h2 id="orga41a0e1"><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-org128b148" class="outline-2">
|
||||
<h2 id="org128b148"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orga0e1cf1" class="outline-2">
|
||||
<h2 id="orga0e1cf1"><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-orgb5511c3" class="outline-2">
|
||||
<h2 id="orgb5511c3"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgbdf7707" class="outline-2">
|
||||
<h2 id="orgbdf7707"><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-orgac9f858" class="outline-3">
|
||||
<h3 id="orgac9f858"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org46f0d9e" class="outline-3">
|
||||
<h3 id="org46f0d9e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a6e91f" class="outline-2">
|
||||
<h2 id="org4a6e91f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgf5c532f" class="outline-2">
|
||||
<h2 id="orgf5c532f"><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-org2e0b5c5" class="outline-3">
|
||||
<h3 id="org2e0b5c5"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org55e0e01" class="outline-3">
|
||||
<h3 id="org55e0e01"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org64b179a">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org43c8097">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga5e5629">1.1. Python</a></li>
|
||||
<li><a href="#org1579d05">1.2. C</a></li>
|
||||
<li><a href="#org5092e69">1.3. Fortran</a></li>
|
||||
<li><a href="#orgaddff59">1.1. Python</a></li>
|
||||
<li><a href="#orgcaf4245">1.2. C</a></li>
|
||||
<li><a href="#org83d4200">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1686082">2. Fortran</a>
|
||||
<li><a href="#orgbcd52d5">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbae3f0">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8bd1ae6">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgdefb1a7">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgba0b950">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64b179a" class="outline-2">
|
||||
<h2 id="org64b179a"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org43c8097" class="outline-2">
|
||||
<h2 id="org43c8097"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5e5629" class="outline-3">
|
||||
<h3 id="orga5e5629"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgaddff59" class="outline-3">
|
||||
<h3 id="orgaddff59"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1579d05" class="outline-3">
|
||||
<h3 id="org1579d05"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgcaf4245" class="outline-3">
|
||||
<h3 id="orgcaf4245"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5092e69" class="outline-3">
|
||||
<h3 id="org5092e69"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org83d4200" class="outline-3">
|
||||
<h3 id="org83d4200"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1686082" class="outline-2">
|
||||
<h2 id="org1686082"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgbcd52d5" class="outline-2">
|
||||
<h2 id="orgbcd52d5"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbbae3f0" class="outline-3">
|
||||
<h3 id="orgbbae3f0"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgdefb1a7" class="outline-3">
|
||||
<h3 id="orgdefb1a7"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org905b95e"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org0594e32"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bd1ae6" class="outline-3">
|
||||
<h3 id="org8bd1ae6"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgba0b950" class="outline-3">
|
||||
<h3 id="orgba0b950"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org311d31a">1. Context</a>
|
||||
<li><a href="#org6785fb6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9cd484">1.1. Data structure</a></li>
|
||||
<li><a href="#org0987d42">1.2. Access functions</a></li>
|
||||
<li><a href="#org0910708">1.1. Data structure</a></li>
|
||||
<li><a href="#org10de339">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9448265">2. Computation</a>
|
||||
<li><a href="#orgaae9041">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org10f22de">2.1. Kinetic energy</a>
|
||||
<li><a href="#org1ca407b">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga8b1967">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1cc581">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge8f12af">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfc70182">2.1.4. Test</a></li>
|
||||
<li><a href="#orgbadee36">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc2aa26e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org93b9006">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org2f0800d">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbb5f28">2.2. Potential energy</a>
|
||||
<li><a href="#org6533b8e">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org95664e5">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ea1b21">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgffc5b6d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4a8017c">2.2.4. Test</a></li>
|
||||
<li><a href="#org2c12111">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaf1be49">2.2.2. Provide</a></li>
|
||||
<li><a href="#org763101b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9d1043e">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3f2057">2.3. Local energy</a>
|
||||
<li><a href="#org95f8b3f">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6d815e5">2.3.1. Get</a></li>
|
||||
<li><a href="#org3c77e59">2.3.2. Provide</a></li>
|
||||
<li><a href="#org76601b5">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge4bf0d0">2.3.4. Test</a></li>
|
||||
<li><a href="#org6b6d172">2.3.1. Get</a></li>
|
||||
<li><a href="#org7a0968f">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc5539f1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgcd239e8">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7b9b06">2.4. Drift vector</a>
|
||||
<li><a href="#org7c54763">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org6249857">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb4860d0">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga556da2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2b229ab">2.4.4. Test</a></li>
|
||||
<li><a href="#org2fc6a07">2.4.1. Get</a></li>
|
||||
<li><a href="#orga8d5317">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4ae2eae">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgaf71cfb">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-org311d31a" class="outline-2">
|
||||
<h2 id="org311d31a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6785fb6" class="outline-2">
|
||||
<h2 id="org6785fb6"><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-orgf9cd484" class="outline-3">
|
||||
<h3 id="orgf9cd484"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0910708" class="outline-3">
|
||||
<h3 id="org0910708"><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-org0987d42" class="outline-3">
|
||||
<h3 id="org0987d42"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org10de339" class="outline-3">
|
||||
<h3 id="org10de339"><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-org9448265" class="outline-2">
|
||||
<h2 id="org9448265"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgaae9041" class="outline-2">
|
||||
<h2 id="orgaae9041"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org10f22de" class="outline-3">
|
||||
<h3 id="org10f22de"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org1ca407b" class="outline-3">
|
||||
<h3 id="org1ca407b"><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-orga8b1967" class="outline-4">
|
||||
<h4 id="orga8b1967"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbadee36" class="outline-4">
|
||||
<h4 id="orgbadee36"><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-orgd1cc581" class="outline-4">
|
||||
<h4 id="orgd1cc581"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc2aa26e" class="outline-4">
|
||||
<h4 id="orgc2aa26e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8f12af" class="outline-4">
|
||||
<h4 id="orge8f12af"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org93b9006" class="outline-4">
|
||||
<h4 id="org93b9006"><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="org286fb05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4efc821" 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-orgfc70182" class="outline-4">
|
||||
<h4 id="orgfc70182"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org2f0800d" class="outline-4">
|
||||
<h4 id="org2f0800d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfbb5f28" class="outline-3">
|
||||
<h3 id="orgfbb5f28"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org6533b8e" class="outline-3">
|
||||
<h3 id="org6533b8e"><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-org95664e5" class="outline-4">
|
||||
<h4 id="org95664e5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2c12111" class="outline-4">
|
||||
<h4 id="org2c12111"><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-org9ea1b21" class="outline-4">
|
||||
<h4 id="org9ea1b21"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaf1be49" class="outline-4">
|
||||
<h4 id="orgaf1be49"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffc5b6d" class="outline-4">
|
||||
<h4 id="orgffc5b6d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org763101b" class="outline-4">
|
||||
<h4 id="org763101b"><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="orgdd97ba8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc1166a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a8017c" class="outline-4">
|
||||
<h4 id="org4a8017c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org9d1043e" class="outline-4">
|
||||
<h4 id="org9d1043e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb3f2057" class="outline-3">
|
||||
<h3 id="orgb3f2057"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org95f8b3f" class="outline-3">
|
||||
<h3 id="org95f8b3f"><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-org6d815e5" class="outline-4">
|
||||
<h4 id="org6d815e5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6b6d172" class="outline-4">
|
||||
<h4 id="org6b6d172"><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-org3c77e59" class="outline-4">
|
||||
<h4 id="org3c77e59"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org7a0968f" class="outline-4">
|
||||
<h4 id="org7a0968f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76601b5" class="outline-4">
|
||||
<h4 id="org76601b5"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgc5539f1" class="outline-4">
|
||||
<h4 id="orgc5539f1"><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="org058007e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1661e6e" 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-orge4bf0d0" class="outline-4">
|
||||
<h4 id="orge4bf0d0"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgcd239e8" class="outline-4">
|
||||
<h4 id="orgcd239e8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga7b9b06" class="outline-3">
|
||||
<h3 id="orga7b9b06"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7c54763" class="outline-3">
|
||||
<h3 id="org7c54763"><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-org6249857" class="outline-4">
|
||||
<h4 id="org6249857"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2fc6a07" class="outline-4">
|
||||
<h4 id="org2fc6a07"><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-orgb4860d0" class="outline-4">
|
||||
<h4 id="orgb4860d0"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orga8d5317" class="outline-4">
|
||||
<h4 id="orga8d5317"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga556da2" class="outline-4">
|
||||
<h4 id="orga556da2"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org4ae2eae" class="outline-4">
|
||||
<h4 id="org4ae2eae"><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="org9aeb0b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcdc6931" 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-org2b229ab" class="outline-4">
|
||||
<h4 id="org2b229ab"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgaf71cfb" class="outline-4">
|
||||
<h4 id="orgaf71cfb"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#orgcf09fbe">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge35a188">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1a6865b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcfdedfc">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org612b560">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6ded438">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga56e945">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2e3294f">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf09fbe" class="outline-2">
|
||||
<h2 id="orgcf09fbe"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org612b560" class="outline-2">
|
||||
<h2 id="org612b560"><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-orge35a188" class="outline-2">
|
||||
<h2 id="orge35a188"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6ded438" class="outline-2">
|
||||
<h2 id="org6ded438"><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-org1a6865b" class="outline-2">
|
||||
<h2 id="org1a6865b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orga56e945" class="outline-2">
|
||||
<h2 id="orga56e945"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcfdedfc" class="outline-2">
|
||||
<h2 id="orgcfdedfc"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org2e3294f" class="outline-2">
|
||||
<h2 id="org2e3294f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
195
qmckl_mo.html
195
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcd102d9">1. Context</a>
|
||||
<li><a href="#orgb66a1f5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org94ecdae">1.1. Data structure</a></li>
|
||||
<li><a href="#org443437c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc0be4fb">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org7e96d36">1.4. Access functions</a>
|
||||
<li><a href="#org6581e65">1.1. Data structure</a></li>
|
||||
<li><a href="#org14ebf93">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org01d3390">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgdcb2127">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga4773f7">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf64fc9b">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6633471">1.5. Update</a>
|
||||
<li><a href="#org6034502">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orga82ef6c">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgf712615">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3545d5e">2. Computation</a>
|
||||
<li><a href="#org6c4aad2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcce8dd6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgf246ced">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgf6cac2d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org1b20590">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3998c3d">2.2.1. Get</a></li>
|
||||
<li><a href="#org5e2ed23">2.2.2. Provide</a></li>
|
||||
<li><a href="#org08d70a7">2.2.3. Compute</a></li>
|
||||
<li><a href="#org24307b4">2.2.4. HPC version</a>
|
||||
<li><a href="#org7a983e8">2.2.1. Get</a></li>
|
||||
<li><a href="#org7baa9af">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9baad09">2.2.3. Compute</a></li>
|
||||
<li><a href="#org5083261">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org8d41cbb">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org9965849">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgc022af7">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org5fbc841">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbabc72c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgacb405a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org342402c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgce0e80a">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge05abd9">2.3.3. Compute</a></li>
|
||||
<li><a href="#org9e3bb65">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc0d3528">2.3.2. Provide</a></li>
|
||||
<li><a href="#org01fecde">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03bc773">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org48746fe">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org093c98b">2.4.1. Compute</a></li>
|
||||
<li><a href="#org3d0c652">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org652f9ac">2.4.1. Compute</a></li>
|
||||
<li><a href="#org542bc7e">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72e0ed9">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1d2b029">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org58e11ff">2.5.1. Compute</a></li>
|
||||
<li><a href="#org1dbc8f0">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org585b28e">2.5.1. Compute</a></li>
|
||||
<li><a href="#org2c553a6">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fdfc08">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org524cbc2">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org795517e">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org723b302">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9bb42cb">2.7. Test</a></li>
|
||||
<li><a href="#orgaa4689a">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd102d9" class="outline-2">
|
||||
<h2 id="orgcd102d9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb66a1f5" class="outline-2">
|
||||
<h2 id="orgb66a1f5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94ecdae" class="outline-3">
|
||||
<h3 id="org94ecdae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6581e65" class="outline-3">
|
||||
<h3 id="org6581e65"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org443437c" class="outline-3">
|
||||
<h3 id="org443437c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org14ebf93" class="outline-3">
|
||||
<h3 id="org14ebf93"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0be4fb" class="outline-3">
|
||||
<h3 id="orgc0be4fb"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org01d3390" class="outline-3">
|
||||
<h3 id="org01d3390"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e96d36" class="outline-3">
|
||||
<h3 id="org7e96d36"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgdcb2127" class="outline-3">
|
||||
<h3 id="orgdcb2127"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4773f7" class="outline-4">
|
||||
<h4 id="orga4773f7"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf64fc9b" class="outline-4">
|
||||
<h4 id="orgf64fc9b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6633471" class="outline-3">
|
||||
<h3 id="org6633471"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org6034502" class="outline-3">
|
||||
<h3 id="org6034502"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga82ef6c" class="outline-4">
|
||||
<h4 id="orga82ef6c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgf712615" class="outline-4">
|
||||
<h4 id="orgf712615"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3545d5e" class="outline-2">
|
||||
<h2 id="org3545d5e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6c4aad2" class="outline-2">
|
||||
<h2 id="org6c4aad2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcce8dd6" class="outline-3">
|
||||
<h3 id="orgcce8dd6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgf6cac2d" class="outline-3">
|
||||
<h3 id="orgf6cac2d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf246ced" class="outline-3">
|
||||
<h3 id="orgf246ced"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org1b20590" class="outline-3">
|
||||
<h3 id="org1b20590"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org3998c3d" class="outline-4">
|
||||
<h4 id="org3998c3d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7a983e8" class="outline-4">
|
||||
<h4 id="org7a983e8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e2ed23" class="outline-4">
|
||||
<h4 id="org5e2ed23"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7baa9af" class="outline-4">
|
||||
<h4 id="org7baa9af"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08d70a7" class="outline-4">
|
||||
<h4 id="org08d70a7"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org9baad09" class="outline-4">
|
||||
<h4 id="org9baad09"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org1b59726" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ef2d2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24307b4" class="outline-4">
|
||||
<h4 id="org24307b4"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org5083261" class="outline-4">
|
||||
<h4 id="org5083261"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8d41cbb" class="outline-5">
|
||||
<h5 id="org8d41cbb"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orgc022af7" class="outline-5">
|
||||
<h5 id="orgc022af7"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9965849" class="outline-5">
|
||||
<h5 id="org9965849"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org5fbc841" class="outline-5">
|
||||
<h5 id="org5fbc841"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbabc72c" class="outline-3">
|
||||
<h3 id="orgbabc72c"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgacb405a" class="outline-3">
|
||||
<h3 id="orgacb405a"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org342402c" class="outline-4">
|
||||
<h4 id="org342402c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9e3bb65" class="outline-4">
|
||||
<h4 id="org9e3bb65"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce0e80a" class="outline-4">
|
||||
<h4 id="orgce0e80a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc0d3528" class="outline-4">
|
||||
<h4 id="orgc0d3528"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge05abd9" class="outline-4">
|
||||
<h4 id="orge05abd9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org01fecde" class="outline-4">
|
||||
<h4 id="org01fecde"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org7a4852f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14d481d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1423,7 +1423,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
! <span style="color: #b22222;">info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &</span>
|
||||
! <span style="color: #b22222;">print *, 'coucou'</span>
|
||||
! <span style="color: #b22222;">info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num, 1.d0, &</span>
|
||||
! <span style="color: #b22222;">coefficient_t, int(size(coefficient_t,1),8), &</span>
|
||||
! <span style="color: #b22222;">ao_vgl, int(size(ao_vgl,1),8), 0.d0, &</span>
|
||||
! <span style="color: #b22222;">mo_vgl, int(size(mo_vgl,1),8))</span>
|
||||
@ -1478,14 +1479,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03bc773" class="outline-3">
|
||||
<h3 id="org03bc773"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org48746fe" class="outline-3">
|
||||
<h3 id="org48746fe"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org093c98b" class="outline-4">
|
||||
<h4 id="org093c98b"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org652f9ac" class="outline-4">
|
||||
<h4 id="org652f9ac"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org16e4ffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80af0af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1725,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d0c652" class="outline-4">
|
||||
<h4 id="org3d0c652"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org542bc7e" class="outline-4">
|
||||
<h4 id="org542bc7e"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1863,14 +1864,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72e0ed9" class="outline-3">
|
||||
<h3 id="org72e0ed9"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1d2b029" class="outline-3">
|
||||
<h3 id="org1d2b029"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org58e11ff" class="outline-4">
|
||||
<h4 id="org58e11ff"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org585b28e" class="outline-4">
|
||||
<h4 id="org585b28e"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgecad202" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org819bd21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2167,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dbc8f0" class="outline-4">
|
||||
<h4 id="org1dbc8f0"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2c553a6" class="outline-4">
|
||||
<h4 id="org2c553a6"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2366,8 +2367,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fdfc08" class="outline-3">
|
||||
<h3 id="org8fdfc08"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org524cbc2" class="outline-3">
|
||||
<h3 id="org524cbc2"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2384,19 +2385,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org795517e" class="outline-4">
|
||||
<h4 id="org795517e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org723b302" class="outline-4">
|
||||
<h4 id="org723b302"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bb42cb" class="outline-3">
|
||||
<h3 id="org9bb42cb"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgaa4689a" class="outline-3">
|
||||
<h3 id="orgaa4689a"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org97984c0">1. Context</a>
|
||||
<li><a href="#org2420286">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge52a8ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org524ae15">1.2. Access functions</a></li>
|
||||
<li><a href="#org0142783">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2056993">1.4. Test</a></li>
|
||||
<li><a href="#org22f3319">1.1. Data structure</a></li>
|
||||
<li><a href="#org3ec6a37">1.2. Access functions</a></li>
|
||||
<li><a href="#org5bbb3e6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6e0ecbe">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga62decc">2. Computation</a>
|
||||
<li><a href="#orgfd3ce75">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org97227eb">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org48615f7">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7d7c3f">2.1.1. Get</a></li>
|
||||
<li><a href="#org0eafe23">2.1.2. Compute</a></li>
|
||||
<li><a href="#org875e97d">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb4c17f9">2.1.1. Get</a></li>
|
||||
<li><a href="#org2bebc56">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3a4db0f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1254ef">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org7b2ec33">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb896909">2.2.1. Get</a></li>
|
||||
<li><a href="#org56ce944">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7628143">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd2cfd8f">2.2.1. Get</a></li>
|
||||
<li><a href="#org5fcca9c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0f0c340">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-org97984c0" class="outline-2">
|
||||
<h2 id="org97984c0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2420286" class="outline-2">
|
||||
<h2 id="org2420286"><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-orge52a8ca" class="outline-3">
|
||||
<h3 id="orge52a8ca"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org22f3319" class="outline-3">
|
||||
<h3 id="org22f3319"><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-org524ae15" class="outline-3">
|
||||
<h3 id="org524ae15"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3ec6a37" class="outline-3">
|
||||
<h3 id="org3ec6a37"><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-org0142783" class="outline-3">
|
||||
<h3 id="org0142783"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5bbb3e6" class="outline-3">
|
||||
<h3 id="org5bbb3e6"><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-org2056993" class="outline-3">
|
||||
<h3 id="org2056993"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6e0ecbe" class="outline-3">
|
||||
<h3 id="org6e0ecbe"><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-orga62decc" class="outline-2">
|
||||
<h2 id="orga62decc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfd3ce75" class="outline-2">
|
||||
<h2 id="orgfd3ce75"><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-org97227eb" class="outline-3">
|
||||
<h3 id="org97227eb"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org48615f7" class="outline-3">
|
||||
<h3 id="org48615f7"><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-orgd7d7c3f" class="outline-4">
|
||||
<h4 id="orgd7d7c3f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb4c17f9" class="outline-4">
|
||||
<h4 id="orgb4c17f9"><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-org0eafe23" class="outline-4">
|
||||
<h4 id="org0eafe23"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2bebc56" class="outline-4">
|
||||
<h4 id="org2bebc56"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4f5a964" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org30028b9" 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-org875e97d" class="outline-4">
|
||||
<h4 id="org875e97d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3a4db0f" class="outline-4">
|
||||
<h4 id="org3a4db0f"><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-orgf1254ef" class="outline-3">
|
||||
<h3 id="orgf1254ef"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org7b2ec33" class="outline-3">
|
||||
<h3 id="org7b2ec33"><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-orgb896909" class="outline-4">
|
||||
<h4 id="orgb896909"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd2cfd8f" class="outline-4">
|
||||
<h4 id="orgd2cfd8f"><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-org56ce944" class="outline-4">
|
||||
<h4 id="org56ce944"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5fcca9c" class="outline-4">
|
||||
<h4 id="org5fcca9c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdda50e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org632cc4a" 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-org7628143" class="outline-4">
|
||||
<h4 id="org7628143"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0f0c340" class="outline-4">
|
||||
<h4 id="org0f0c340"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb30e395">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcf5bcde">2. Precision</a></li>
|
||||
<li><a href="#org014ccf1">3. Range</a></li>
|
||||
<li><a href="#orgc049f07">4. Helper functions</a>
|
||||
<li><a href="#org7941a7e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb0d99e3">2. Precision</a></li>
|
||||
<li><a href="#org625ad2c">3. Range</a></li>
|
||||
<li><a href="#org9ca9f4b">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9031ab2">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgf38c4fb">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org65a87da">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc8a4bc6">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15848f9">5. Approximate functions</a>
|
||||
<li><a href="#org3b46dcb">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4fef8d9">5.1. Exponential</a></li>
|
||||
<li><a href="#orgd962e17">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orgb30e395" class="outline-2">
|
||||
<h2 id="orgb30e395"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7941a7e" class="outline-2">
|
||||
<h2 id="org7941a7e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org5b6b858" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeccc12d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf5bcde" class="outline-2">
|
||||
<h2 id="orgcf5bcde"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgb0d99e3" class="outline-2">
|
||||
<h2 id="orgb0d99e3"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org014ccf1" class="outline-2">
|
||||
<h2 id="org014ccf1"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org625ad2c" class="outline-2">
|
||||
<h2 id="org625ad2c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc049f07" class="outline-2">
|
||||
<h2 id="orgc049f07"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org9ca9f4b" class="outline-2">
|
||||
<h2 id="org9ca9f4b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9031ab2" class="outline-3">
|
||||
<h3 id="org9031ab2"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org65a87da" class="outline-3">
|
||||
<h3 id="org65a87da"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf38c4fb" class="outline-3">
|
||||
<h3 id="orgf38c4fb"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orgc8a4bc6" class="outline-3">
|
||||
<h3 id="orgc8a4bc6"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15848f9" class="outline-2">
|
||||
<h2 id="org15848f9"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org3b46dcb" class="outline-2">
|
||||
<h2 id="org3b46dcb"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org4fef8d9" class="outline-3">
|
||||
<h3 id="org4fef8d9"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgd962e17" class="outline-3">
|
||||
<h3 id="orgd962e17"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org2fedf3a">1. Context</a>
|
||||
<li><a href="#org679a2dc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8a89d58">1.1. Data structure</a></li>
|
||||
<li><a href="#orgda224d2">1.2. Access functions</a>
|
||||
<li><a href="#org16ec92e">1.1. Data structure</a></li>
|
||||
<li><a href="#org4db9a80">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0ab027f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgea48554">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org22e552a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga491bdf">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e8d7a7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2e3b005">1.4. Test</a></li>
|
||||
<li><a href="#orgd17ae6c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9036d8a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fedf3a" class="outline-2">
|
||||
<h2 id="org2fedf3a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org679a2dc" class="outline-2">
|
||||
<h2 id="org679a2dc"><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-org8a89d58" class="outline-3">
|
||||
<h3 id="org8a89d58"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org16ec92e" class="outline-3">
|
||||
<h3 id="org16ec92e"><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-orgda224d2" class="outline-3">
|
||||
<h3 id="orgda224d2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4db9a80" class="outline-3">
|
||||
<h3 id="org4db9a80"><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-org0ab027f" class="outline-4">
|
||||
<h4 id="org0ab027f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org22e552a" class="outline-4">
|
||||
<h4 id="org22e552a"><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-orgea48554" class="outline-4">
|
||||
<h4 id="orgea48554"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orga491bdf" class="outline-4">
|
||||
<h4 id="orga491bdf"><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-org2e8d7a7" class="outline-3">
|
||||
<h3 id="org2e8d7a7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd17ae6c" class="outline-3">
|
||||
<h3 id="orgd17ae6c"><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-org2e3b005" class="outline-3">
|
||||
<h3 id="org2e3b005"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9036d8a" class="outline-3">
|
||||
<h3 id="org9036d8a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfb5dfb5">1. Headers</a></li>
|
||||
<li><a href="#org3d2dfe1">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org20c2c70">1. Headers</a></li>
|
||||
<li><a href="#org8b737dd">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org58a3306">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgd640375">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaa29369">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org85bba85">2.1.2. API</a></li>
|
||||
<li><a href="#org05d0ba5">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf5380a5">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org39f4b77">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org65965a6">2.1.2. API</a></li>
|
||||
<li><a href="#org8cb4b61">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf4c54ee">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org35a3f30">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgd702c70">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79dfe57">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfa89900">2.1.6. C sources</a></li>
|
||||
<li><a href="#org4c2f523">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org12711d1">2.1.8. Performance</a></li>
|
||||
<li><a href="#org1ae17e4">2.1.9. Tests</a></li>
|
||||
<li><a href="#org8c2907f">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9208a3c">2.1.6. C sources</a></li>
|
||||
<li><a href="#org4fa925d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3330239">2.1.8. Performance</a></li>
|
||||
<li><a href="#org5393589">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fc5ead">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgb79617b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org1594591">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org6855652">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org17c2967">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org51502f4">3.1.2. API</a></li>
|
||||
<li><a href="#orgf51ac91">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orga8234ad">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgcf97130">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org92178b1">3.1.2. API</a></li>
|
||||
<li><a href="#org1ede0bd">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc0ced4c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4e2a5c8">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org60cca4d">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51e5016">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgddc960c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgd2c0eeb">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org71c1a6c">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgfab3b28">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6c1dc7a">3.1.6. C sources</a></li>
|
||||
<li><a href="#org30aac79">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9ee4de3">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4cdf2d">4. Woodbury 2x2</a>
|
||||
<li><a href="#orge94a6c5">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org3930e2f">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org25db403">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge6ab90a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orge1af751">4.1.2. API</a></li>
|
||||
<li><a href="#org074ed60">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd6b4630">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2e11e7e">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org192e054">4.1.2. API</a></li>
|
||||
<li><a href="#orgdcc2ad0">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org5135fc3">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1bf327d">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf2f5df7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdedb90e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgff2e594">4.1.6. C sources</a></li>
|
||||
<li><a href="#org95bf6e2">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1bbd8dd">4.1.8. Performance</a></li>
|
||||
<li><a href="#org8b15b14">4.1.9. Tests</a></li>
|
||||
<li><a href="#org18b57fc">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org60bfa72">4.1.6. C sources</a></li>
|
||||
<li><a href="#org981724a">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5c099c9">4.1.8. Performance</a></li>
|
||||
<li><a href="#org73547d2">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7f5d38">5. Woodbury 3x3</a>
|
||||
<li><a href="#org27e8497">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgefe21ed">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orge30a8f7">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6331646">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org7c8edd2">5.1.2. API</a></li>
|
||||
<li><a href="#orgb7e3e11">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org5daafc7">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge0df623">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org744b5c8">5.1.2. API</a></li>
|
||||
<li><a href="#org45c1c8f">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org0cc7e04">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org80efd6b">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org70d5ff3">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7773f8b">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org66b33ec">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgc44118a">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc21b317">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgf7e6473">5.1.9. Tests</a></li>
|
||||
<li><a href="#org0d00528">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org491819a">5.1.6. C sources</a></li>
|
||||
<li><a href="#org5359896">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgaa077ec">5.1.8. Performance</a></li>
|
||||
<li><a href="#org6485b49">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad4a233">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org61cb1b1">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org94e2b95">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgba256bf">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9bc6cc4">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org21a053c">6.1.2. API</a></li>
|
||||
<li><a href="#orgfbd795d">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org2a6211b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgb0999c3">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org82eab61">6.1.2. API</a></li>
|
||||
<li><a href="#orgd0f6ef8">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orga64f6ca">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0713d08">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org5cb078e">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b40f6f">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org25026fa">6.1.6. C source</a></li>
|
||||
<li><a href="#orgb11a8c6">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org278e932">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org67fa755">6.1.9. Test</a></li>
|
||||
<li><a href="#org821dd67">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2fa6200">6.1.6. C source</a></li>
|
||||
<li><a href="#org90a9486">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8046f96">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org9831187">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8afd36f">7. End of files</a></li>
|
||||
<li><a href="#org20efebd">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb5dfb5" class="outline-2">
|
||||
<h2 id="orgfb5dfb5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org20c2c70" class="outline-2">
|
||||
<h2 id="org20c2c70"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3d2dfe1" class="outline-2">
|
||||
<h2 id="org3d2dfe1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org8b737dd" class="outline-2">
|
||||
<h2 id="org8b737dd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org58a3306" class="outline-3">
|
||||
<h3 id="org58a3306"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgd640375" class="outline-3">
|
||||
<h3 id="orgd640375"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa29369" class="outline-4">
|
||||
<h4 id="orgaa29369"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org39f4b77" class="outline-4">
|
||||
<h4 id="org39f4b77"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85bba85" class="outline-4">
|
||||
<h4 id="org85bba85"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org65965a6" class="outline-4">
|
||||
<h4 id="org65965a6"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org89d40a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5710fca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05d0ba5" class="outline-4">
|
||||
<h4 id="org05d0ba5"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8cb4b61" class="outline-4">
|
||||
<h4 id="org8cb4b61"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5380a5" class="outline-4">
|
||||
<h4 id="orgf5380a5"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf4c54ee" class="outline-4">
|
||||
<h4 id="orgf4c54ee"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35a3f30" class="outline-5">
|
||||
<h5 id="org35a3f30"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd702c70" class="outline-5">
|
||||
<h5 id="orgd702c70"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79dfe57" class="outline-4">
|
||||
<h4 id="org79dfe57"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8c2907f" class="outline-4">
|
||||
<h4 id="org8c2907f"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa89900" class="outline-4">
|
||||
<h4 id="orgfa89900"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org9208a3c" class="outline-4">
|
||||
<h4 id="org9208a3c"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org0a7679e"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org89cc5fb"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org4af0393"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgbc1dcec"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org985cf00"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5eed72b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c2f523" class="outline-4">
|
||||
<h4 id="org4c2f523"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4fa925d" class="outline-4">
|
||||
<h4 id="org4fa925d"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12711d1" class="outline-4">
|
||||
<h4 id="org12711d1"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3330239" class="outline-4">
|
||||
<h4 id="org3330239"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1ae17e4" class="outline-4">
|
||||
<h4 id="org1ae17e4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org5393589" class="outline-4">
|
||||
<h4 id="org5393589"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1fc5ead" class="outline-2">
|
||||
<h2 id="org1fc5ead"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgb79617b" class="outline-2">
|
||||
<h2 id="orgb79617b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1594591" class="outline-3">
|
||||
<h3 id="org1594591"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org6855652" class="outline-3">
|
||||
<h3 id="org6855652"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17c2967" class="outline-4">
|
||||
<h4 id="org17c2967"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgcf97130" class="outline-4">
|
||||
<h4 id="orgcf97130"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51502f4" class="outline-4">
|
||||
<h4 id="org51502f4"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org92178b1" class="outline-4">
|
||||
<h4 id="org92178b1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org19c1623" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20d6aee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf51ac91" class="outline-4">
|
||||
<h4 id="orgf51ac91"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1ede0bd" class="outline-4">
|
||||
<h4 id="org1ede0bd"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8234ad" class="outline-4">
|
||||
<h4 id="orga8234ad"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgc0ced4c" class="outline-4">
|
||||
<h4 id="orgc0ced4c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e2a5c8" class="outline-5">
|
||||
<h5 id="org4e2a5c8"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org60cca4d" class="outline-5">
|
||||
<h5 id="org60cca4d"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51e5016" class="outline-4">
|
||||
<h4 id="org51e5016"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgfab3b28" class="outline-4">
|
||||
<h4 id="orgfab3b28"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddc960c" class="outline-4">
|
||||
<h4 id="orgddc960c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6c1dc7a" class="outline-4">
|
||||
<h4 id="org6c1dc7a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3236,7 +3236,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org608111e"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org29f0e0f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org80adb2e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgabadcab"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3412,7 +3412,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org5e23243"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org2cd949b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2c0eeb" class="outline-4">
|
||||
<h4 id="orgd2c0eeb"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org30aac79" class="outline-4">
|
||||
<h4 id="org30aac79"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71c1a6c" class="outline-4">
|
||||
<h4 id="org71c1a6c"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9ee4de3" class="outline-4">
|
||||
<h4 id="org9ee4de3"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga4cdf2d" class="outline-2">
|
||||
<h2 id="orga4cdf2d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orge94a6c5" class="outline-2">
|
||||
<h2 id="orge94a6c5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org3930e2f" class="outline-3">
|
||||
<h3 id="org3930e2f"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org25db403" class="outline-3">
|
||||
<h3 id="org25db403"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6ab90a" class="outline-4">
|
||||
<h4 id="orge6ab90a"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2e11e7e" class="outline-4">
|
||||
<h4 id="org2e11e7e"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1af751" class="outline-4">
|
||||
<h4 id="orge1af751"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org192e054" class="outline-4">
|
||||
<h4 id="org192e054"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org7bad8be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9db921" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org074ed60" class="outline-4">
|
||||
<h4 id="org074ed60"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgdcc2ad0" class="outline-4">
|
||||
<h4 id="orgdcc2ad0"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6b4630" class="outline-4">
|
||||
<h4 id="orgd6b4630"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5135fc3" class="outline-4">
|
||||
<h4 id="org5135fc3"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bf327d" class="outline-5">
|
||||
<h5 id="org1bf327d"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf2f5df7" class="outline-5">
|
||||
<h5 id="orgf2f5df7"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdedb90e" class="outline-4">
|
||||
<h4 id="orgdedb90e"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org18b57fc" class="outline-4">
|
||||
<h4 id="org18b57fc"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff2e594" class="outline-4">
|
||||
<h4 id="orgff2e594"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org60bfa72" class="outline-4">
|
||||
<h4 id="org60bfa72"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5812,7 +5812,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org402ae3b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org995d8e9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95bf6e2" class="outline-4">
|
||||
<h4 id="org95bf6e2"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org981724a" class="outline-4">
|
||||
<h4 id="org981724a"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bbd8dd" class="outline-4">
|
||||
<h4 id="org1bbd8dd"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org5c099c9" class="outline-4">
|
||||
<h4 id="org5c099c9"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b15b14" class="outline-4">
|
||||
<h4 id="org8b15b14"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org73547d2" class="outline-4">
|
||||
<h4 id="org73547d2"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga7f5d38" class="outline-2">
|
||||
<h2 id="orga7f5d38"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org27e8497" class="outline-2">
|
||||
<h2 id="org27e8497"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgefe21ed" class="outline-3">
|
||||
<h3 id="orgefe21ed"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orge30a8f7" class="outline-3">
|
||||
<h3 id="orge30a8f7"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6331646" class="outline-4">
|
||||
<h4 id="org6331646"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge0df623" class="outline-4">
|
||||
<h4 id="orge0df623"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c8edd2" class="outline-4">
|
||||
<h4 id="org7c8edd2"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org744b5c8" class="outline-4">
|
||||
<h4 id="org744b5c8"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org27023d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7cf0f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7e3e11" class="outline-4">
|
||||
<h4 id="orgb7e3e11"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org45c1c8f" class="outline-4">
|
||||
<h4 id="org45c1c8f"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5daafc7" class="outline-4">
|
||||
<h4 id="org5daafc7"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0cc7e04" class="outline-4">
|
||||
<h4 id="org0cc7e04"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80efd6b" class="outline-5">
|
||||
<h5 id="org80efd6b"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org70d5ff3" class="outline-5">
|
||||
<h5 id="org70d5ff3"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7773f8b" class="outline-4">
|
||||
<h4 id="org7773f8b"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org0d00528" class="outline-4">
|
||||
<h4 id="org0d00528"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66b33ec" class="outline-4">
|
||||
<h4 id="org66b33ec"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org491819a" class="outline-4">
|
||||
<h4 id="org491819a"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8264,7 +8264,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org4ee34be"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org324517a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc44118a" class="outline-4">
|
||||
<h4 id="orgc44118a"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org5359896" class="outline-4">
|
||||
<h4 id="org5359896"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc21b317" class="outline-4">
|
||||
<h4 id="orgc21b317"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgaa077ec" class="outline-4">
|
||||
<h4 id="orgaa077ec"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7e6473" class="outline-4">
|
||||
<h4 id="orgf7e6473"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org6485b49" class="outline-4">
|
||||
<h4 id="org6485b49"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgad4a233" class="outline-2">
|
||||
<h2 id="orgad4a233"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org61cb1b1" class="outline-2">
|
||||
<h2 id="org61cb1b1"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org94e2b95" class="outline-3">
|
||||
<h3 id="org94e2b95"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgba256bf" class="outline-3">
|
||||
<h3 id="orgba256bf"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc6cc4" class="outline-4">
|
||||
<h4 id="org9bc6cc4"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgb0999c3" class="outline-4">
|
||||
<h4 id="orgb0999c3"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21a053c" class="outline-4">
|
||||
<h4 id="org21a053c"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org82eab61" class="outline-4">
|
||||
<h4 id="org82eab61"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org9cbd828" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06e8ebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbd795d" class="outline-4">
|
||||
<h4 id="orgfbd795d"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd0f6ef8" class="outline-4">
|
||||
<h4 id="orgd0f6ef8"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a6211b" class="outline-4">
|
||||
<h4 id="org2a6211b"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga64f6ca" class="outline-4">
|
||||
<h4 id="orga64f6ca"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0713d08" class="outline-5">
|
||||
<h5 id="org0713d08"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org5cb078e" class="outline-5">
|
||||
<h5 id="org5cb078e"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b40f6f" class="outline-4">
|
||||
<h4 id="org8b40f6f"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org821dd67" class="outline-4">
|
||||
<h4 id="org821dd67"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25026fa" class="outline-4">
|
||||
<h4 id="org25026fa"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org2fa6200" class="outline-4">
|
||||
<h4 id="org2fa6200"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org29be192"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4c6559f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb11a8c6" class="outline-4">
|
||||
<h4 id="orgb11a8c6"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org90a9486" class="outline-4">
|
||||
<h4 id="org90a9486"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org278e932" class="outline-4">
|
||||
<h4 id="org278e932"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org8046f96" class="outline-4">
|
||||
<h4 id="org8046f96"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67fa755" class="outline-4">
|
||||
<h4 id="org67fa755"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org9831187" class="outline-4">
|
||||
<h4 id="org9831187"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org8afd36f" class="outline-2">
|
||||
<h2 id="org8afd36f"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org20efebd" class="outline-2">
|
||||
<h2 id="org20efebd"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org482c51c">1. CHBrClF</a>
|
||||
<li><a href="#org6bbd17e">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc54f2e3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0136ea7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgeb47057">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgc701bee">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org761bccb">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge031b7b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org409054b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org764805a">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d31a09">2. N2</a>
|
||||
<li><a href="#org9bfb262">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org8c5cad6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org373a285">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf204a48">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org2838839">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9e2603c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2641d33">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org482c51c" class="outline-2">
|
||||
<h2 id="org482c51c"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6bbd17e" class="outline-2">
|
||||
<h2 id="org6bbd17e"><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-orgc54f2e3" class="outline-3">
|
||||
<h3 id="orgc54f2e3"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org761bccb" class="outline-3">
|
||||
<h3 id="org761bccb"><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-org0136ea7" class="outline-3">
|
||||
<h3 id="org0136ea7"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge031b7b" class="outline-3">
|
||||
<h3 id="orge031b7b"><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-orgeb47057" class="outline-3">
|
||||
<h3 id="orgeb47057"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org409054b" class="outline-3">
|
||||
<h3 id="org409054b"><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-orgc701bee" class="outline-3">
|
||||
<h3 id="orgc701bee"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org764805a" class="outline-3">
|
||||
<h3 id="org764805a"><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-org1d31a09" class="outline-2">
|
||||
<h2 id="org1d31a09"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org9bfb262" class="outline-2">
|
||||
<h2 id="org9bfb262"><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-org8c5cad6" class="outline-3">
|
||||
<h3 id="org8c5cad6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2838839" class="outline-3">
|
||||
<h3 id="org2838839"><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-org373a285" class="outline-3">
|
||||
<h3 id="org373a285"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9e2603c" class="outline-3">
|
||||
<h3 id="org9e2603c"><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-orgf204a48" class="outline-3">
|
||||
<h3 id="orgf204a48"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org2641d33" class="outline-3">
|
||||
<h3 id="org2641d33"><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: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#org6bfd9ff">1. Local functions</a>
|
||||
<li><a href="#orga74c06f">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9421ab">1.1. Open file</a></li>
|
||||
<li><a href="#orgdd1c622">1.2. Electron</a></li>
|
||||
<li><a href="#org68d68d6">1.3. Nucleus</a>
|
||||
<li><a href="#orge575a4f">1.1. Open file</a></li>
|
||||
<li><a href="#org03059f9">1.2. Electron</a></li>
|
||||
<li><a href="#orgfd12a8e">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org7749f1b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbe9e0cb">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgc60777f">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orge707838">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org14bc53d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org297b3d0">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff90674">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgc019bc6">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org7a3529a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgff8c99b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org283a1e7">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org0b75ec8">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgfca4425">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org39f6d09">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb2b0a36">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org32b3ccd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgf1b130d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8caac4c">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org688b9cd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8412f7a">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga399c6d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org91fa49a">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org8792400">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org1b62e0d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5964969">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org916f22c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9f261d5">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge936590">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgc62c5c8">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgff73876">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga82a603">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5126266">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org137c6b7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga181b48">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc857e11">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgddbb92d">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30faeac">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org7c1f43b">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org9433bf2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org09ad567">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgdd2ebef">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9c2d5b9">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a83c32">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org03b0462">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org125eb64">2. Read everything</a></li>
|
||||
<li><a href="#orge3c9e17">3. Test</a>
|
||||
<li><a href="#org26cf083">2. Read everything</a></li>
|
||||
<li><a href="#org42de124">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org3eb8bdb">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgeceb2d5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgcfadbb4">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7fa02bb">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6d9e72f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org51ad910">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org002338f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3e5dfcb">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-org6bfd9ff" class="outline-2">
|
||||
<h2 id="org6bfd9ff"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga74c06f" class="outline-2">
|
||||
<h2 id="orga74c06f"><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-orgf9421ab" class="outline-3">
|
||||
<h3 id="orgf9421ab"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orge575a4f" class="outline-3">
|
||||
<h3 id="orge575a4f"><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-orgdd1c622" class="outline-3">
|
||||
<h3 id="orgdd1c622"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org03059f9" class="outline-3">
|
||||
<h3 id="org03059f9"><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-org68d68d6" class="outline-3">
|
||||
<h3 id="org68d68d6"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfd12a8e" class="outline-3">
|
||||
<h3 id="orgfd12a8e"><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-org7749f1b" class="outline-4">
|
||||
<h4 id="org7749f1b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orge707838" class="outline-4">
|
||||
<h4 id="orge707838"><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-orgbe9e0cb" class="outline-4">
|
||||
<h4 id="orgbe9e0cb"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org14bc53d" class="outline-4">
|
||||
<h4 id="org14bc53d"><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-orgc60777f" class="outline-4">
|
||||
<h4 id="orgc60777f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org297b3d0" class="outline-4">
|
||||
<h4 id="org297b3d0"><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-orgff90674" class="outline-3">
|
||||
<h3 id="orgff90674"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgc019bc6" class="outline-3">
|
||||
<h3 id="orgc019bc6"><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-org7a3529a" class="outline-4">
|
||||
<h4 id="org7a3529a"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org8792400" class="outline-4">
|
||||
<h4 id="org8792400"><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-orgff8c99b" class="outline-4">
|
||||
<h4 id="orgff8c99b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org1b62e0d" class="outline-4">
|
||||
<h4 id="org1b62e0d"><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-org283a1e7" class="outline-4">
|
||||
<h4 id="org283a1e7"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org5964969" class="outline-4">
|
||||
<h4 id="org5964969"><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-org0b75ec8" class="outline-4">
|
||||
<h4 id="org0b75ec8"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org916f22c" class="outline-4">
|
||||
<h4 id="org916f22c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfca4425" class="outline-4">
|
||||
<h4 id="orgfca4425"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org9f261d5" class="outline-4">
|
||||
<h4 id="org9f261d5"><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-org39f6d09" class="outline-4">
|
||||
<h4 id="org39f6d09"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orge936590" class="outline-4">
|
||||
<h4 id="orge936590"><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-orgb2b0a36" class="outline-4">
|
||||
<h4 id="orgb2b0a36"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgc62c5c8" class="outline-4">
|
||||
<h4 id="orgc62c5c8"><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-org32b3ccd" class="outline-4">
|
||||
<h4 id="org32b3ccd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgff73876" class="outline-4">
|
||||
<h4 id="orgff73876"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1b130d" class="outline-4">
|
||||
<h4 id="orgf1b130d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orga82a603" class="outline-4">
|
||||
<h4 id="orga82a603"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8caac4c" class="outline-4">
|
||||
<h4 id="org8caac4c"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org5126266" class="outline-4">
|
||||
<h4 id="org5126266"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org688b9cd" class="outline-4">
|
||||
<h4 id="org688b9cd"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org137c6b7" class="outline-4">
|
||||
<h4 id="org137c6b7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8412f7a" class="outline-4">
|
||||
<h4 id="org8412f7a"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orga181b48" class="outline-4">
|
||||
<h4 id="orga181b48"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga399c6d" class="outline-4">
|
||||
<h4 id="orga399c6d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgc857e11" class="outline-4">
|
||||
<h4 id="orgc857e11"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91fa49a" class="outline-4">
|
||||
<h4 id="org91fa49a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgddbb92d" class="outline-4">
|
||||
<h4 id="orgddbb92d"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org30faeac" class="outline-3">
|
||||
<h3 id="org30faeac"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org7c1f43b" class="outline-3">
|
||||
<h3 id="org7c1f43b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9433bf2" class="outline-4">
|
||||
<h4 id="org9433bf2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgdd2ebef" class="outline-4">
|
||||
<h4 id="orgdd2ebef"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09ad567" class="outline-4">
|
||||
<h4 id="org09ad567"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org9c2d5b9" class="outline-4">
|
||||
<h4 id="org9c2d5b9"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a83c32" class="outline-3">
|
||||
<h3 id="org7a83c32"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org03b0462" class="outline-3">
|
||||
<h3 id="org03b0462"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org125eb64" class="outline-2">
|
||||
<h2 id="org125eb64"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org26cf083" class="outline-2">
|
||||
<h2 id="org26cf083"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3c9e17" class="outline-2">
|
||||
<h2 id="orge3c9e17"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org42de124" class="outline-2">
|
||||
<h2 id="org42de124"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb8bdb" class="outline-4">
|
||||
<h4 id="org3eb8bdb"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6d9e72f" class="outline-4">
|
||||
<h4 id="org6d9e72f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeceb2d5" class="outline-4">
|
||||
<h4 id="orgeceb2d5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org51ad910" class="outline-4">
|
||||
<h4 id="org51ad910"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfadbb4" class="outline-4">
|
||||
<h4 id="orgcfadbb4"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org002338f" class="outline-4">
|
||||
<h4 id="org002338f"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fa02bb" class="outline-4">
|
||||
<h4 id="org7fa02bb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org3e5dfcb" class="outline-4">
|
||||
<h4 id="org3e5dfcb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<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="#orgf481662">1. Verificarlo probes</a>
|
||||
<li><a href="#orgc9e24dd">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0e76b28">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgfbf638c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org31c4b59">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7646584">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org4785cdc">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc8e847e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org26967c7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga54cce4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgfcf07a8">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdb10cc8">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="#orgf0f1e5b">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf7e1710">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf481662" class="outline-2">
|
||||
<h2 id="orgf481662"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgc9e24dd" class="outline-2">
|
||||
<h2 id="orgc9e24dd"><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-org0e76b28" class="outline-3">
|
||||
<h3 id="org0e76b28"><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-orgc8e847e" class="outline-3">
|
||||
<h3 id="orgc8e847e"><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-orgfbf638c" class="outline-3">
|
||||
<h3 id="orgfbf638c"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org26967c7" class="outline-3">
|
||||
<h3 id="org26967c7"><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-org31c4b59" class="outline-3">
|
||||
<h3 id="org31c4b59"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orga54cce4" class="outline-3">
|
||||
<h3 id="orga54cce4"><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-org7646584" class="outline-3">
|
||||
<h3 id="org7646584"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgfcf07a8" class="outline-3">
|
||||
<h3 id="orgfcf07a8"><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-org4785cdc" class="outline-3">
|
||||
<h3 id="org4785cdc"><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-orgdb10cc8" class="outline-3">
|
||||
<h3 id="orgdb10cc8"><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-orgf0f1e5b" class="outline-2">
|
||||
<h2 id="orgf0f1e5b"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf7e1710" class="outline-2">
|
||||
<h2 id="orgf7e1710"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</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