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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-27 Wed 20:19 -->
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<!-- 2023-10-06 Fri 09:34 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
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||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-27 Wed 20:19 -->
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||||
<!-- 2023-10-06 Fri 09:34 -->
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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="#org0eacbc5">1. Installing QMCkl</a>
|
||||
<li><a href="#org2c7377f">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org0b35797">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8147518">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgfe9c62c">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org249ad38">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
|
||||
<li><a href="#orgc43bbf4">2. Using QMCkl</a></li>
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||||
<li><a href="#org935710d">3. Developing in QMCkl</a>
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||||
<li><a href="#org87c88ca">2. Using QMCkl</a></li>
|
||||
<li><a href="#org6e13972">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org906c936">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgff72f45">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgf60096c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgbec1a86">3.4. Coding rules</a></li>
|
||||
<li><a href="#org1bb38f3">3.5. Design of the library</a></li>
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||||
<li><a href="#org9a75189">3.6. Naming conventions</a></li>
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<li><a href="#org0078441">3.7. Application programming interface</a></li>
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<li><a href="#orga966334">3.8. Global state</a></li>
|
||||
<li><a href="#org6aa584f">3.9. Headers</a></li>
|
||||
<li><a href="#orga4dfe47">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgbe12bb4">3.11. High-level functions</a></li>
|
||||
<li><a href="#org7c83129">3.12. Numerical precision</a></li>
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||||
<li><a href="#org140ba1a">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgbaedbf0">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgfc2706f">3.2. Source code editing</a></li>
|
||||
<li><a href="#orge667a38">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org479c55e">3.4. Coding rules</a></li>
|
||||
<li><a href="#org995925d">3.5. Design of the library</a></li>
|
||||
<li><a href="#orge7b5ef6">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org15b20bf">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org6d2e7ec">3.8. Global state</a></li>
|
||||
<li><a href="#org309a9f4">3.9. Headers</a></li>
|
||||
<li><a href="#org9162f50">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org159c61a">3.11. High-level functions</a></li>
|
||||
<li><a href="#org10eaea5">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org655b463">3.13. Algorithms</a></li>
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||||
</ul>
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||||
</li>
|
||||
</ul>
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</div>
|
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</div>
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||||
<div id="outline-container-org0eacbc5" class="outline-2">
|
||||
<h2 id="org0eacbc5"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org2c7377f" class="outline-2">
|
||||
<h2 id="org2c7377f"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
|
||||
The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org0b35797" class="outline-3">
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||||
<h3 id="org0b35797"><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-orgfe9c62c" class="outline-3">
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||||
<h3 id="orgfe9c62c"><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-org8147518" class="outline-3">
|
||||
<h3 id="org8147518"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org249ad38" class="outline-3">
|
||||
<h3 id="org249ad38"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-orgc43bbf4" class="outline-2">
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<h2 id="orgc43bbf4"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org87c88ca" class="outline-2">
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||||
<h2 id="org87c88ca"><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-org935710d" class="outline-2">
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||||
<h2 id="org935710d"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org6e13972" class="outline-2">
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||||
<h2 id="org6e13972"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
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||||
</div>
|
||||
<div id="outline-container-org906c936" class="outline-3">
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<h3 id="org906c936"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgbaedbf0" class="outline-3">
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||||
<h3 id="orgbaedbf0"><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-orgff72f45" class="outline-3">
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<h3 id="orgff72f45"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgfc2706f" class="outline-3">
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||||
<h3 id="orgfc2706f"><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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||||
|
||||
<div id="outline-container-orgf60096c" class="outline-3">
|
||||
<h3 id="orgf60096c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orge667a38" class="outline-3">
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||||
<h3 id="orge667a38"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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||||
<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgbec1a86" class="outline-3">
|
||||
<h3 id="orgbec1a86"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org479c55e" class="outline-3">
|
||||
<h3 id="org479c55e"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<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-org1bb38f3" class="outline-3">
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||||
<h3 id="org1bb38f3"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org995925d" class="outline-3">
|
||||
<h3 id="org995925d"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org9a75189" class="outline-3">
|
||||
<h3 id="org9a75189"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orge7b5ef6" class="outline-3">
|
||||
<h3 id="orge7b5ef6"><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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||||
|
||||
<div id="outline-container-org0078441" class="outline-3">
|
||||
<h3 id="org0078441"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org15b20bf" class="outline-3">
|
||||
<h3 id="org15b20bf"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orga966334" class="outline-3">
|
||||
<h3 id="orga966334"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org6d2e7ec" class="outline-3">
|
||||
<h3 id="org6d2e7ec"><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="orge589b87">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgce4e55f">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6aa584f" class="outline-3">
|
||||
<h3 id="org6aa584f"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org309a9f4" class="outline-3">
|
||||
<h3 id="org309a9f4"><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-orga4dfe47" class="outline-3">
|
||||
<h3 id="orga4dfe47"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org9162f50" class="outline-3">
|
||||
<h3 id="org9162f50"><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="#orge589b87"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgce4e55f"><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-orgbe12bb4" class="outline-3">
|
||||
<h3 id="orgbe12bb4"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org159c61a" class="outline-3">
|
||||
<h3 id="org159c61a"><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-org7c83129" class="outline-3">
|
||||
<h3 id="org7c83129"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org10eaea5" class="outline-3">
|
||||
<h3 id="org10eaea5"><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="#orge589b87"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgce4e55f"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org140ba1a" class="outline-3">
|
||||
<h3 id="org140ba1a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org655b463" class="outline-3">
|
||||
<h3 id="org655b463"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4b4e2a2">1. Introduction</a></li>
|
||||
<li><a href="#org939abbd">2. Context</a>
|
||||
<li><a href="#org0f5a22d">1. Introduction</a></li>
|
||||
<li><a href="#org8e268e7">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgee24236">2.1. Constant data</a>
|
||||
<li><a href="#orgf9d5c37">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org254c3e1">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgfb28ed3">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8f5e349">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga978cf0">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org6e1c7b1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org832e4f7">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bce901">2.1.2. Access functions</a>
|
||||
<li><a href="#org784f146">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org077dbbf">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgd4fabb6">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc12f7d7">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4f584ef">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81f7d1f">2.2. Computed data</a>
|
||||
<li><a href="#org4ad5195">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org6ade5db">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org61dda7b">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2ee8762">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orge66c9a7">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb3460fa">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org4e9224b">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56cb510">3. Radial part</a>
|
||||
<li><a href="#org798c12e">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org996782d">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org36017fa">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4e17821">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgc2db0af">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9c61764">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc9b30a8">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0890b23">4. Polynomial part</a>
|
||||
<li><a href="#orgf67f546">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgd117bd9">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6874b1b">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org4cf1fa6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org98cd323">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeff965">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org2b29f57">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orge17e47a">5.1. Values only</a>
|
||||
<li><a href="#org186fb4f">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga58d5ca">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc824563">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org72fa0a2">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org8f711ee">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org89ee4bf">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8ce7b68">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52eb17a">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org1f2db70">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0fa622">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgf7a9b76">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4ad143a">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf5a46a3">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org590ac62">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org278358f">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b4e2a2" class="outline-2">
|
||||
<h2 id="org4b4e2a2"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org0f5a22d" class="outline-2">
|
||||
<h2 id="org0f5a22d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org939abbd" class="outline-2">
|
||||
<h2 id="org939abbd"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org8e268e7" class="outline-2">
|
||||
<h2 id="org8e268e7"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgee24236" class="outline-3">
|
||||
<h3 id="orgee24236"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgf9d5c37" class="outline-3">
|
||||
<h3 id="orgf9d5c37"><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="orgfaf7c6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5f0bd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org4ef40d0"><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="orgb3523ed"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0cbde5a"><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="org17c901f"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org254c3e1" class="outline-4">
|
||||
<h4 id="org254c3e1"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgfb28ed3" class="outline-4">
|
||||
<h4 id="orgfb28ed3"><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="#org939abbd">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org8e268e7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f5e349" class="outline-5">
|
||||
<h5 id="org8f5e349"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org6e1c7b1" class="outline-5">
|
||||
<h5 id="org6e1c7b1"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga978cf0" class="outline-5">
|
||||
<h5 id="orga978cf0"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org832e4f7" class="outline-5">
|
||||
<h5 id="org832e4f7"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bce901" class="outline-4">
|
||||
<h4 id="org2bce901"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org784f146" class="outline-4">
|
||||
<h4 id="org784f146"><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="#org939abbd">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org8e268e7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org077dbbf" class="outline-5">
|
||||
<h5 id="org077dbbf"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc12f7d7" class="outline-5">
|
||||
<h5 id="orgc12f7d7"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4fabb6" class="outline-5">
|
||||
<h5 id="orgd4fabb6"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4f584ef" class="outline-5">
|
||||
<h5 id="org4f584ef"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81f7d1f" class="outline-3">
|
||||
<h3 id="org81f7d1f"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org4ad5195" class="outline-3">
|
||||
<h3 id="org4ad5195"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ade5db" class="outline-4">
|
||||
<h4 id="org6ade5db"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orge66c9a7" class="outline-4">
|
||||
<h4 id="orge66c9a7"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61dda7b" class="outline-4">
|
||||
<h4 id="org61dda7b"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb3460fa" class="outline-4">
|
||||
<h4 id="orgb3460fa"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ee8762" class="outline-4">
|
||||
<h4 id="org2ee8762"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org4e9224b" class="outline-4">
|
||||
<h4 id="org4e9224b"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org36017fa">3.2</a>.
|
||||
See section <a href="#org9c61764">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org36017fa">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org4e17821">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgc9b30a8">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org4e17821">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="#orgeeff965">5</a>.
|
||||
See section <a href="#org2b29f57">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orgeeff965">5</a>.
|
||||
the current coordinates. See section <a href="#org2b29f57">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56cb510" class="outline-2">
|
||||
<h2 id="org56cb510"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org798c12e" class="outline-2">
|
||||
<h2 id="org798c12e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org996782d" class="outline-3">
|
||||
<h3 id="org996782d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgc2db0af" class="outline-3">
|
||||
<h3 id="orgc2db0af"><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-org36017fa" class="outline-3">
|
||||
<h3 id="org36017fa"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org9c61764" class="outline-3">
|
||||
<h3 id="org9c61764"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1f0585f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78e7bf1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1968,10 +1968,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e17821" class="outline-3">
|
||||
<h3 id="org4e17821"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgc9b30a8" class="outline-3">
|
||||
<h3 id="orgc9b30a8"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org12b886c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16056d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0890b23" class="outline-2">
|
||||
<h2 id="org0890b23"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgf67f546" class="outline-2">
|
||||
<h2 id="orgf67f546"><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
|
||||
@ -2248,8 +2248,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd117bd9" class="outline-3">
|
||||
<h3 id="orgd117bd9"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org4cf1fa6" class="outline-3">
|
||||
<h3 id="org4cf1fa6"><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>
|
||||
@ -2261,7 +2261,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgdb83f48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea89cbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2404,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6874b1b" class="outline-3">
|
||||
<h3 id="org6874b1b"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org98cd323" class="outline-3">
|
||||
<h3 id="org98cd323"><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 \(\mathbf{R}_i\)
|
||||
@ -2450,7 +2450,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orge12746d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda1b67b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,18 +3245,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeff965" class="outline-2">
|
||||
<h2 id="orgeeff965"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org2b29f57" class="outline-2">
|
||||
<h2 id="org2b29f57"><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-orge17e47a" class="outline-3">
|
||||
<h3 id="orge17e47a"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org186fb4f" class="outline-3">
|
||||
<h3 id="org186fb4f"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-orga58d5ca" class="outline-4">
|
||||
<h4 id="orga58d5ca"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org8f711ee" class="outline-4">
|
||||
<h4 id="org8f711ee"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgd9a4834" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org854fb3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3496,10 +3496,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc824563" class="outline-4">
|
||||
<h4 id="orgc824563"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org89ee4bf" class="outline-4">
|
||||
<h4 id="org89ee4bf"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org6d63742" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8d460f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3657,8 +3657,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72fa0a2" class="outline-4">
|
||||
<h4 id="org72fa0a2"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8ce7b68" class="outline-4">
|
||||
<h4 id="org8ce7b68"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3707,14 +3707,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52eb17a" class="outline-3">
|
||||
<h3 id="org52eb17a"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org1f2db70" class="outline-3">
|
||||
<h3 id="org1f2db70"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc0fa622" class="outline-4">
|
||||
<h4 id="orgc0fa622"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgf5a46a3" class="outline-4">
|
||||
<h4 id="orgf5a46a3"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org13b8a47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2bd3176" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3982,10 +3982,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7a9b76" class="outline-4">
|
||||
<h4 id="orgf7a9b76"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org590ac62" class="outline-4">
|
||||
<h4 id="org590ac62"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgadaf76f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f05a21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4144,8 +4144,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ad143a" class="outline-4">
|
||||
<h4 id="org4ad143a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org278358f" class="outline-4">
|
||||
<h4 id="org278358f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4197,7 +4197,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#orgc01e610">-</a></li>
|
||||
<li><a href="#org558de3e">1. Data types</a>
|
||||
<li><a href="#org3e7a5b1">-</a></li>
|
||||
<li><a href="#org1eeed73">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org2350d10">1.1. Vector</a></li>
|
||||
<li><a href="#orge3d0888">1.2. Matrix</a></li>
|
||||
<li><a href="#orgaad98f2">1.3. Tensor</a></li>
|
||||
<li><a href="#orgf302de3">1.4. Reshaping</a>
|
||||
<li><a href="#orgea93909">1.1. Vector</a></li>
|
||||
<li><a href="#orgd179093">1.2. Matrix</a></li>
|
||||
<li><a href="#org3912a65">1.3. Tensor</a></li>
|
||||
<li><a href="#org2243791">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org46146a3">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org34dc1dc">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org82a2ff6">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org338bd80">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga781d7e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org0a3dbd3">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org719a04d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgdd70505">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9de6e80">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgea808ca">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org22e2ef6">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org3ad4bda">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4e132f">1.5. Access macros</a></li>
|
||||
<li><a href="#org53c6e12">1.6. Set all elements</a>
|
||||
<li><a href="#orgd30558d">1.5. Access macros</a></li>
|
||||
<li><a href="#org5475a23">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1f7484">1.6.1. Vector</a></li>
|
||||
<li><a href="#org5a7c0c7">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org05083b7">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org739d323">1.6.1. Vector</a></li>
|
||||
<li><a href="#org5ebb335">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org928af86">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org222e927">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org4d20183">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org471c20c">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org431f66c">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09d8348">2. Matrix operations</a>
|
||||
<li><a href="#org949ad35">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org1f045d8">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc365b8d">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgbbf74db">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1039292">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org78c34b6">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgb00f543">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org8b47bef">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org50a580b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgcb11ac3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orge06ac3c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7fb2a6b">2.5.1. C interface</a></li>
|
||||
<li><a href="#org9b949d8">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf294d0d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgcdf5dc4">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6815de0">3. Utilities</a></li>
|
||||
<li><a href="#orga7b21c6">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc01e610" class="outline-2">
|
||||
<h2 id="orgc01e610">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc01e610">
|
||||
<div id="outline-container-org3e7a5b1" class="outline-2">
|
||||
<h2 id="org3e7a5b1">-</h2>
|
||||
<div class="outline-text-2" id="text-org3e7a5b1">
|
||||
<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-org558de3e" class="outline-2">
|
||||
<h2 id="org558de3e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org1eeed73" class="outline-2">
|
||||
<h2 id="org1eeed73"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2350d10" class="outline-3">
|
||||
<h3 id="org2350d10"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgea93909" class="outline-3">
|
||||
<h3 id="orgea93909"><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-orge3d0888" class="outline-3">
|
||||
<h3 id="orge3d0888"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgd179093" class="outline-3">
|
||||
<h3 id="orgd179093"><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-orgaad98f2" class="outline-3">
|
||||
<h3 id="orgaad98f2"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org3912a65" class="outline-3">
|
||||
<h3 id="org3912a65"><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-orgf302de3" class="outline-3">
|
||||
<h3 id="orgf302de3"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2243791" class="outline-3">
|
||||
<h3 id="org2243791"><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-org46146a3" class="outline-4">
|
||||
<h4 id="org46146a3"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org719a04d" class="outline-4">
|
||||
<h4 id="org719a04d"><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-org34dc1dc" class="outline-4">
|
||||
<h4 id="org34dc1dc"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgdd70505" class="outline-4">
|
||||
<h4 id="orgdd70505"><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-org82a2ff6" class="outline-4">
|
||||
<h4 id="org82a2ff6"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org9de6e80" class="outline-4">
|
||||
<h4 id="org9de6e80"><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-org338bd80" class="outline-4">
|
||||
<h4 id="org338bd80"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgea808ca" class="outline-4">
|
||||
<h4 id="orgea808ca"><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-orga781d7e" class="outline-4">
|
||||
<h4 id="orga781d7e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org22e2ef6" class="outline-4">
|
||||
<h4 id="org22e2ef6"><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-org0a3dbd3" class="outline-4">
|
||||
<h4 id="org0a3dbd3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org3ad4bda" class="outline-4">
|
||||
<h4 id="org3ad4bda"><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-orge4e132f" class="outline-3">
|
||||
<h3 id="orge4e132f"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd30558d" class="outline-3">
|
||||
<h3 id="orgd30558d"><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-org53c6e12" class="outline-3">
|
||||
<h3 id="org53c6e12"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org5475a23" class="outline-3">
|
||||
<h3 id="org5475a23"><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-orgd1f7484" class="outline-4">
|
||||
<h4 id="orgd1f7484"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org739d323" class="outline-4">
|
||||
<h4 id="org739d323"><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-org5a7c0c7" class="outline-4">
|
||||
<h4 id="org5a7c0c7"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org5ebb335" class="outline-4">
|
||||
<h4 id="org5ebb335"><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-org05083b7" class="outline-4">
|
||||
<h4 id="org05083b7"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org928af86" class="outline-4">
|
||||
<h4 id="org928af86"><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-org222e927" class="outline-3">
|
||||
<h3 id="org222e927"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org471c20c" class="outline-3">
|
||||
<h3 id="org471c20c"><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-org4d20183" class="outline-3">
|
||||
<h3 id="org4d20183"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org431f66c" class="outline-3">
|
||||
<h3 id="org431f66c"><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-org09d8348" class="outline-2">
|
||||
<h2 id="org09d8348"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org949ad35" class="outline-2">
|
||||
<h2 id="org949ad35"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1f045d8" class="outline-3">
|
||||
<h3 id="org1f045d8"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgb00f543" class="outline-3">
|
||||
<h3 id="orgb00f543"><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="org226da15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org393f826" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc365b8d" class="outline-3">
|
||||
<h3 id="orgc365b8d"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org8b47bef" class="outline-3">
|
||||
<h3 id="org8b47bef"><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="orgf00e020" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94b3541" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbf74db" class="outline-3">
|
||||
<h3 id="orgbbf74db"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org50a580b" class="outline-3">
|
||||
<h3 id="org50a580b"><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="org7952c86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ef2a28" 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-org1039292" class="outline-3">
|
||||
<h3 id="org1039292"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgcb11ac3" class="outline-3">
|
||||
<h3 id="orgcb11ac3"><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="org27119cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf12bcbf" 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-org78c34b6" class="outline-3">
|
||||
<h3 id="org78c34b6"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orge06ac3c" class="outline-3">
|
||||
<h3 id="orge06ac3c"><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="org133d05a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org069536a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fb2a6b" class="outline-4">
|
||||
<h4 id="org7fb2a6b"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org9b949d8" class="outline-4">
|
||||
<h4 id="org9b949d8"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf294d0d" class="outline-3">
|
||||
<h3 id="orgf294d0d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgcdf5dc4" class="outline-3">
|
||||
<h3 id="orgcdf5dc4"><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-org6815de0" class="outline-2">
|
||||
<h2 id="org6815de0"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orga7b21c6" class="outline-2">
|
||||
<h2 id="orga7b21c6"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org4bd098c">1. Context handling</a>
|
||||
<li><a href="#org66e2168">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8e30b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org3e8e5a5">1.2. Creation</a></li>
|
||||
<li><a href="#orgaba1da0">1.3. Locking</a></li>
|
||||
<li><a href="#orga45b292">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd9c8286">1.5. Destroy</a></li>
|
||||
<li><a href="#org3a96477">1.1. Data structure</a></li>
|
||||
<li><a href="#org8909de8">1.2. Creation</a></li>
|
||||
<li><a href="#orge1af240">1.3. Locking</a></li>
|
||||
<li><a href="#orgbde6597">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org238e078">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bd098c" class="outline-2">
|
||||
<h2 id="org4bd098c"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org66e2168" class="outline-2">
|
||||
<h2 id="org66e2168"><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="org20ec3b6"><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="orgaed9927"><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-orgd8e30b5" class="outline-3">
|
||||
<h3 id="orgd8e30b5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3a96477" class="outline-3">
|
||||
<h3 id="org3a96477"><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="#org3e8e5a5"><code>qmckl_context_create</code></a> <a href="#orgd9c8286"><code>qmckl_context_destroy</code></a> and <a href="#orga45b292"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org8909de8"><code>qmckl_context_create</code></a> <a href="#org238e078"><code>qmckl_context_destroy</code></a> and <a href="#orgbde6597"><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-org3e8e5a5" class="outline-3">
|
||||
<h3 id="org3e8e5a5"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org8909de8" class="outline-3">
|
||||
<h3 id="org8909de8"><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-orgaba1da0" class="outline-3">
|
||||
<h3 id="orgaba1da0"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orge1af240" class="outline-3">
|
||||
<h3 id="orge1af240"><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-orga45b292" class="outline-3">
|
||||
<h3 id="orga45b292"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgbde6597" class="outline-3">
|
||||
<h3 id="orgbde6597"><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-orgd9c8286" class="outline-3">
|
||||
<h3 id="orgd9c8286"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org238e078" class="outline-3">
|
||||
<h3 id="org238e078"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org6aed90f">1. Context</a>
|
||||
<li><a href="#org4dc13a0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9f208d1">1.1. Data structure</a></li>
|
||||
<li><a href="#org2687272">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf1a6cd0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7189a91">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2a34dc8">1.5. Test</a></li>
|
||||
<li><a href="#orgfbe75de">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc29ba9d">1.2. Access functions</a></li>
|
||||
<li><a href="#org72ee72b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7045d9c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge7e4029">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f63258">2. Computation</a>
|
||||
<li><a href="#org1692130">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8bbd7bb">2.1. Determinant matrix</a>
|
||||
<li><a href="#org4cd1128">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org5c3734f">2.1.1. Get</a></li>
|
||||
<li><a href="#orga69c81b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgce5c791">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0aa9336">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0a7f41a">2.1.5. Test</a></li>
|
||||
<li><a href="#orgdaf94d0">2.1.1. Get</a></li>
|
||||
<li><a href="#org103acd3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9f249a0">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org8f56013">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb302f85">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org993fa46">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgc746a97">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org23dc148">2.2.1. Get</a></li>
|
||||
<li><a href="#org23ea144">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf8fc444">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org57a0dc9">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org39f1b5f">2.2.1. Get</a></li>
|
||||
<li><a href="#org4e0ac05">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6dc7e46">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd822588">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-org6aed90f" class="outline-2">
|
||||
<h2 id="org6aed90f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4dc13a0" class="outline-2">
|
||||
<h2 id="org4dc13a0"><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-org9f208d1" class="outline-3">
|
||||
<h3 id="org9f208d1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfbe75de" class="outline-3">
|
||||
<h3 id="orgfbe75de"><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-org2687272" class="outline-3">
|
||||
<h3 id="org2687272"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc29ba9d" class="outline-3">
|
||||
<h3 id="orgc29ba9d"><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-orgf1a6cd0" class="outline-3">
|
||||
<h3 id="orgf1a6cd0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org72ee72b" class="outline-3">
|
||||
<h3 id="org72ee72b"><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-org7189a91" class="outline-3">
|
||||
<h3 id="org7189a91"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org7045d9c" class="outline-3">
|
||||
<h3 id="org7045d9c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2a34dc8" class="outline-3">
|
||||
<h3 id="org2a34dc8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orge7e4029" class="outline-3">
|
||||
<h3 id="orge7e4029"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1f63258" class="outline-2">
|
||||
<h2 id="org1f63258"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1692130" class="outline-2">
|
||||
<h2 id="org1692130"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8bbd7bb" class="outline-3">
|
||||
<h3 id="org8bbd7bb"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org4cd1128" class="outline-3">
|
||||
<h3 id="org4cd1128"><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-org5c3734f" class="outline-4">
|
||||
<h4 id="org5c3734f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdaf94d0" class="outline-4">
|
||||
<h4 id="orgdaf94d0"><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-orga69c81b" class="outline-4">
|
||||
<h4 id="orga69c81b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org103acd3" class="outline-4">
|
||||
<h4 id="org103acd3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce5c791" class="outline-4">
|
||||
<h4 id="orgce5c791"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org9f249a0" class="outline-4">
|
||||
<h4 id="org9f249a0"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org9149809" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dfa77e" 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-org0aa9336" class="outline-4">
|
||||
<h4 id="org0aa9336"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8f56013" class="outline-4">
|
||||
<h4 id="org8f56013"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgdc005bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38fd0f4" 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-org0a7f41a" class="outline-4">
|
||||
<h4 id="org0a7f41a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb302f85" class="outline-4">
|
||||
<h4 id="orgb302f85"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org993fa46" class="outline-3">
|
||||
<h3 id="org993fa46"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgc746a97" class="outline-3">
|
||||
<h3 id="orgc746a97"><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-org23dc148" class="outline-4">
|
||||
<h4 id="org23dc148"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org39f1b5f" class="outline-4">
|
||||
<h4 id="org39f1b5f"><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-org23ea144" class="outline-4">
|
||||
<h4 id="org23ea144"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org4e0ac05" class="outline-4">
|
||||
<h4 id="org4e0ac05"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8fc444" class="outline-4">
|
||||
<h4 id="orgf8fc444"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6dc7e46" class="outline-4">
|
||||
<h4 id="org6dc7e46"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org856692f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99ba5c9" 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-org57a0dc9" class="outline-4">
|
||||
<h4 id="org57a0dc9"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgd822588" class="outline-4">
|
||||
<h4 id="orgd822588"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgc25452d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge17891b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org0a274c6">1. Squared distance</a>
|
||||
<li><a href="#org38c17d4">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orge2e0d7a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org43e8dc4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge620462">1.1.1. Performance</a></li>
|
||||
<li><a href="#org7126477">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc69dbf">2. Distance</a>
|
||||
<li><a href="#org1571482">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5b1edcd">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org2961c18">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgebdde16">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgadf7cb1">2.1.2. C header</a></li>
|
||||
<li><a href="#org9d5d0e2">2.1.3. Source</a></li>
|
||||
<li><a href="#org97169ec">2.1.4. Performance</a></li>
|
||||
<li><a href="#org6606152">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f7dbd2">2.1.2. C header</a></li>
|
||||
<li><a href="#org04c986c">2.1.3. Source</a></li>
|
||||
<li><a href="#org35ea074">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2d83b3">3. Rescaled Distance</a>
|
||||
<li><a href="#org6703af2">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2081cc3">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org08ef71b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf2b0f87">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8547f41">3.1.2. C header</a></li>
|
||||
<li><a href="#org41fd271">3.1.3. Source</a></li>
|
||||
<li><a href="#org6efe789">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb02d9ad">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf8b92c8">3.1.2. C header</a></li>
|
||||
<li><a href="#org6b7e56b">3.1.3. Source</a></li>
|
||||
<li><a href="#org4d54a49">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d8b7da">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org73570fd">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org36ac520">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org18bba38">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a274c6" class="outline-2">
|
||||
<h2 id="org0a274c6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org38c17d4" class="outline-2">
|
||||
<h2 id="org38c17d4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge2e0d7a" class="outline-3">
|
||||
<h3 id="orge2e0d7a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org43e8dc4" class="outline-3">
|
||||
<h3 id="org43e8dc4"><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="org02020da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3905b1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge620462" class="outline-4">
|
||||
<h4 id="orge620462"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org7126477" class="outline-4">
|
||||
<h4 id="org7126477"><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
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcc69dbf" class="outline-2">
|
||||
<h2 id="orgcc69dbf"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org1571482" class="outline-2">
|
||||
<h2 id="org1571482"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5b1edcd" class="outline-3">
|
||||
<h3 id="org5b1edcd"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org2961c18" class="outline-3">
|
||||
<h3 id="org2961c18"><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
|
||||
@ -713,7 +713,7 @@ 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="org0fcfc72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org606694f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebdde16" class="outline-4">
|
||||
<h4 id="orgebdde16"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6606152" class="outline-4">
|
||||
<h4 id="org6606152"><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>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadf7cb1" class="outline-4">
|
||||
<h4 id="orgadf7cb1"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7f7dbd2" class="outline-4">
|
||||
<h4 id="org7f7dbd2"><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> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d5d0e2" class="outline-4">
|
||||
<h4 id="org9d5d0e2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org04c986c" class="outline-4">
|
||||
<h4 id="org04c986c"><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>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97169ec" class="outline-4">
|
||||
<h4 id="org97169ec"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org35ea074" class="outline-4">
|
||||
<h4 id="org35ea074"><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.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2d83b3" class="outline-2">
|
||||
<h2 id="orgf2d83b3"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org6703af2" class="outline-2">
|
||||
<h2 id="org6703af2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2081cc3" class="outline-3">
|
||||
<h3 id="org2081cc3"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org08ef71b" class="outline-3">
|
||||
<h3 id="org08ef71b"><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
|
||||
@ -1040,7 +1040,7 @@ 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="orgba54807" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org779870d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2b0f87" class="outline-4">
|
||||
<h4 id="orgf2b0f87"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb02d9ad" class="outline-4">
|
||||
<h4 id="orgb02d9ad"><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>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8547f41" class="outline-4">
|
||||
<h4 id="org8547f41"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf8b92c8" class="outline-4">
|
||||
<h4 id="orgf8b92c8"><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> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41fd271" class="outline-4">
|
||||
<h4 id="org41fd271"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6b7e56b" class="outline-4">
|
||||
<h4 id="org6b7e56b"><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>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6efe789" class="outline-4">
|
||||
<h4 id="org6efe789"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4d54a49" class="outline-4">
|
||||
<h4 id="org4d54a49"><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.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6d8b7da" class="outline-2">
|
||||
<h2 id="org6d8b7da"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org73570fd" class="outline-2">
|
||||
<h2 id="org73570fd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org36ac520" class="outline-3">
|
||||
<h3 id="org36ac520"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org18bba38" class="outline-3">
|
||||
<h3 id="org18bba38"><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
|
||||
@ -1414,7 +1414,7 @@ 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="orgb81b6e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org971008a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org1c1356c">1. Context</a>
|
||||
<li><a href="#org0b1b286">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org15fab56">1.1. Data structure</a></li>
|
||||
<li><a href="#org6bb5fa1">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org148643a">1.3. Access functions</a>
|
||||
<li><a href="#org2bcff82">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc860cc0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org489738a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3cec20">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc0c2b28">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd35c18c">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org25b573a">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgabfa88f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0907892">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b334dc">1.4. Test</a></li>
|
||||
<li><a href="#org5bacd03">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc6fbed">2. Computation</a>
|
||||
<li><a href="#org3cfb253">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org27ac20c">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org2fb1a08">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0579ccb">2.1.1. Get</a></li>
|
||||
<li><a href="#orga29444d">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbac7d2b">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd4131d6">2.1.1. Get</a></li>
|
||||
<li><a href="#org7b51398">2.1.2. Compute</a></li>
|
||||
<li><a href="#org61177ff">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29a7e21">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orga1a5d3d">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga611bf8">2.2.1. Get</a></li>
|
||||
<li><a href="#org3f78270">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga2c1d7d">2.2.3. Test</a></li>
|
||||
<li><a href="#org10b35b9">2.2.1. Get</a></li>
|
||||
<li><a href="#org6c04d19">2.2.2. Compute</a></li>
|
||||
<li><a href="#org767dd49">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7496f3">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org1231853">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0614625">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc1c1fbd">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgdd427ab">2.3.3. Test</a></li>
|
||||
<li><a href="#org13b853a">2.3.1. Get</a></li>
|
||||
<li><a href="#orga58647e">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0ec4382">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d56cf2">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgeeb5567">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgb431d98">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb0284b1">2.4.2. Compute</a></li>
|
||||
<li><a href="#org324f729">2.4.3. Test</a></li>
|
||||
<li><a href="#org7607b25">2.4.1. Get</a></li>
|
||||
<li><a href="#org5e97522">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9789efa">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org056cef2">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org466e95c">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c1356c" class="outline-2">
|
||||
<h2 id="org1c1356c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0b1b286" class="outline-2">
|
||||
<h2 id="org0b1b286"><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-org15fab56" class="outline-3">
|
||||
<h3 id="org15fab56"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2bcff82" class="outline-3">
|
||||
<h3 id="org2bcff82"><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-org6bb5fa1" class="outline-3">
|
||||
<h3 id="org6bb5fa1"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc860cc0" class="outline-3">
|
||||
<h3 id="orgc860cc0"><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-org148643a" class="outline-3">
|
||||
<h3 id="org148643a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org489738a" class="outline-3">
|
||||
<h3 id="org489738a"><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-orgd3cec20" class="outline-4">
|
||||
<h4 id="orgd3cec20"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org25b573a" class="outline-4">
|
||||
<h4 id="org25b573a"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0c2b28" class="outline-4">
|
||||
<h4 id="orgc0c2b28"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgabfa88f" class="outline-4">
|
||||
<h4 id="orgabfa88f"><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-orgd35c18c" class="outline-4">
|
||||
<h4 id="orgd35c18c"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0907892" class="outline-4">
|
||||
<h4 id="org0907892"><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-org1b334dc" class="outline-3">
|
||||
<h3 id="org1b334dc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5bacd03" class="outline-3">
|
||||
<h3 id="org5bacd03"><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-orgdc6fbed" class="outline-2">
|
||||
<h2 id="orgdc6fbed"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3cfb253" class="outline-2">
|
||||
<h2 id="org3cfb253"><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-org27ac20c" class="outline-3">
|
||||
<h3 id="org27ac20c"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org2fb1a08" class="outline-3">
|
||||
<h3 id="org2fb1a08"><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-org0579ccb" class="outline-4">
|
||||
<h4 id="org0579ccb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd4131d6" class="outline-4">
|
||||
<h4 id="orgd4131d6"><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-orga29444d" class="outline-4">
|
||||
<h4 id="orga29444d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7b51398" class="outline-4">
|
||||
<h4 id="org7b51398"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc903777" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc609709" 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-orgbac7d2b" class="outline-4">
|
||||
<h4 id="orgbac7d2b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org61177ff" class="outline-4">
|
||||
<h4 id="org61177ff"><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-org29a7e21" class="outline-3">
|
||||
<h3 id="org29a7e21"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orga1a5d3d" class="outline-3">
|
||||
<h3 id="orga1a5d3d"><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-orga611bf8" class="outline-4">
|
||||
<h4 id="orga611bf8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org10b35b9" class="outline-4">
|
||||
<h4 id="org10b35b9"><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-org3f78270" class="outline-4">
|
||||
<h4 id="org3f78270"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org6c04d19" class="outline-4">
|
||||
<h4 id="org6c04d19"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3b41862" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d11172" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2c1d7d" class="outline-4">
|
||||
<h4 id="orga2c1d7d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org767dd49" class="outline-4">
|
||||
<h4 id="org767dd49"><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-orga7496f3" class="outline-3">
|
||||
<h3 id="orga7496f3"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org1231853" class="outline-3">
|
||||
<h3 id="org1231853"><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-org0614625" class="outline-4">
|
||||
<h4 id="org0614625"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org13b853a" class="outline-4">
|
||||
<h4 id="org13b853a"><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-orgc1c1fbd" class="outline-4">
|
||||
<h4 id="orgc1c1fbd"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orga58647e" class="outline-4">
|
||||
<h4 id="orga58647e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9f2ae60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb3d710" 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-orgdd427ab" class="outline-4">
|
||||
<h4 id="orgdd427ab"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0ec4382" class="outline-4">
|
||||
<h4 id="org0ec4382"><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-org8d56cf2" class="outline-3">
|
||||
<h3 id="org8d56cf2"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgeeb5567" class="outline-3">
|
||||
<h3 id="orgeeb5567"><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-orgb431d98" class="outline-4">
|
||||
<h4 id="orgb431d98"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7607b25" class="outline-4">
|
||||
<h4 id="org7607b25"><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-orgb0284b1" class="outline-4">
|
||||
<h4 id="orgb0284b1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org5e97522" class="outline-4">
|
||||
<h4 id="org5e97522"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1840074" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93b6af8" 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-org324f729" class="outline-4">
|
||||
<h4 id="org324f729"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org9789efa" class="outline-4">
|
||||
<h4 id="org9789efa"><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-org056cef2" class="outline-3">
|
||||
<h3 id="org056cef2"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org466e95c" class="outline-3">
|
||||
<h3 id="org466e95c"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:18 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org19b50a6">-</a></li>
|
||||
<li><a href="#org6d9fbed">1. Decoding errors</a></li>
|
||||
<li><a href="#orga0c5155">2. Data structure in context</a></li>
|
||||
<li><a href="#org46db6fd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1ee4f0d">4. Get the error</a></li>
|
||||
<li><a href="#orgf4a2d7f">5. Failing</a></li>
|
||||
<li><a href="#org4ea2177">6. Last error</a>
|
||||
<li><a href="#orgb28e856">-</a></li>
|
||||
<li><a href="#orgb81389d">1. Decoding errors</a></li>
|
||||
<li><a href="#orga2d3ecf">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc4d3c32">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org707d3cb">4. Get the error</a></li>
|
||||
<li><a href="#orge83e436">5. Failing</a></li>
|
||||
<li><a href="#org503e035">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org0e0266e">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org9eb6a17">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge256ce5">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgfccd205">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org8e22d47">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org664f05f">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19b50a6" class="outline-2">
|
||||
<h2 id="org19b50a6">-</h2>
|
||||
<div class="outline-text-2" id="text-org19b50a6">
|
||||
<div id="outline-container-orgb28e856" class="outline-2">
|
||||
<h2 id="orgb28e856">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb28e856">
|
||||
<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="orgae65dd0"><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="org7dd55b5"><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="orga84ef6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b0a67f" 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-org6d9fbed" class="outline-2">
|
||||
<h2 id="org6d9fbed"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgb81389d" class="outline-2">
|
||||
<h2 id="orgb81389d"><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-orga0c5155" class="outline-2">
|
||||
<h2 id="orga0c5155"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orga2d3ecf" class="outline-2">
|
||||
<h2 id="orga2d3ecf"><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-org46db6fd" class="outline-2">
|
||||
<h2 id="org46db6fd"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgc4d3c32" class="outline-2">
|
||||
<h2 id="orgc4d3c32"><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-org1ee4f0d" class="outline-2">
|
||||
<h2 id="org1ee4f0d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org707d3cb" class="outline-2">
|
||||
<h2 id="org707d3cb"><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-orgf4a2d7f" class="outline-2">
|
||||
<h2 id="orgf4a2d7f"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orge83e436" class="outline-2">
|
||||
<h2 id="orge83e436"><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-org4ea2177" class="outline-2">
|
||||
<h2 id="org4ea2177"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org503e035" class="outline-2">
|
||||
<h2 id="org503e035"><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-org0e0266e" class="outline-3">
|
||||
<h3 id="org0e0266e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org9eb6a17" class="outline-3">
|
||||
<h3 id="org9eb6a17"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge256ce5" class="outline-2">
|
||||
<h2 id="orge256ce5"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgfccd205" class="outline-2">
|
||||
<h2 id="orgfccd205"><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-org8e22d47" class="outline-3">
|
||||
<h3 id="org8e22d47"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org664f05f" class="outline-3">
|
||||
<h3 id="org664f05f"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:18</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org7db9704">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org74b0d8a">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org6b8f4e3">1.1. Python</a></li>
|
||||
<li><a href="#org4affb63">1.2. C</a></li>
|
||||
<li><a href="#orgb69e4aa">1.3. Fortran</a></li>
|
||||
<li><a href="#orgb5d3f91">1.1. Python</a></li>
|
||||
<li><a href="#orgcfe4398">1.2. C</a></li>
|
||||
<li><a href="#org35fcc3e">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8162e8">2. Fortran</a>
|
||||
<li><a href="#orga20ab46">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org850583f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org5488791">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org06a79ae">2.1. Checking errors</a></li>
|
||||
<li><a href="#org218d2ee">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7db9704" class="outline-2">
|
||||
<h2 id="org7db9704"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org74b0d8a" class="outline-2">
|
||||
<h2 id="org74b0d8a"><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-org6b8f4e3" class="outline-3">
|
||||
<h3 id="org6b8f4e3"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgb5d3f91" class="outline-3">
|
||||
<h3 id="orgb5d3f91"><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-org4affb63" class="outline-3">
|
||||
<h3 id="org4affb63"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgcfe4398" class="outline-3">
|
||||
<h3 id="orgcfe4398"><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-orgb69e4aa" class="outline-3">
|
||||
<h3 id="orgb69e4aa"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org35fcc3e" class="outline-3">
|
||||
<h3 id="org35fcc3e"><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-orga8162e8" class="outline-2">
|
||||
<h2 id="orga8162e8"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orga20ab46" class="outline-2">
|
||||
<h2 id="orga20ab46"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org850583f" class="outline-3">
|
||||
<h3 id="org850583f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org06a79ae" class="outline-3">
|
||||
<h3 id="org06a79ae"><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="org73c4cf2"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgbf51db3"><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-org5488791" class="outline-3">
|
||||
<h3 id="org5488791"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org218d2ee" class="outline-3">
|
||||
<h3 id="org218d2ee"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#orgda41797">1. Context</a>
|
||||
<li><a href="#org48714b6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1d72e91">1.1. Data structure</a></li>
|
||||
<li><a href="#orge86dab2">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc43bdd5">1.1. Data structure</a></li>
|
||||
<li><a href="#org528e184">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa772f0">2. Computation</a>
|
||||
<li><a href="#orgcb8a3e0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgceb2318">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgb55a456">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org295ca91">2.1.1. Get</a></li>
|
||||
<li><a href="#org3801d61">2.1.2. Provide</a></li>
|
||||
<li><a href="#org78563dd">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org0bd1131">2.1.4. Test</a></li>
|
||||
<li><a href="#orga96fca2">2.1.1. Get</a></li>
|
||||
<li><a href="#org76f8f93">2.1.2. Provide</a></li>
|
||||
<li><a href="#org18550c8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc44aa2a">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c703be">2.2. Potential energy</a>
|
||||
<li><a href="#org5cdacee">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9008d8b">2.2.1. Get</a></li>
|
||||
<li><a href="#org4f3620b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org832b76b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgb545fb0">2.2.4. Test</a></li>
|
||||
<li><a href="#org7f914db">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfef8241">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbcda5bd">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org22c4c34">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf767814">2.3. Local energy</a>
|
||||
<li><a href="#org9661958">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6719d2">2.3.1. Get</a></li>
|
||||
<li><a href="#org682daca">2.3.2. Provide</a></li>
|
||||
<li><a href="#org859facb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org8695590">2.3.4. Test</a></li>
|
||||
<li><a href="#org1b62656">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf4e90d7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3e4ab59">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7d08a46">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fb7866">2.4. Drift vector</a>
|
||||
<li><a href="#org58493df">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org6f1100b">2.4.1. Get</a></li>
|
||||
<li><a href="#org869ce3e">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgcd538ea">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge419fb8">2.4.4. Test</a></li>
|
||||
<li><a href="#org4d8c124">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc3f885d">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6d19fe0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org30c59dc">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-orgda41797" class="outline-2">
|
||||
<h2 id="orgda41797"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org48714b6" class="outline-2">
|
||||
<h2 id="org48714b6"><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-org1d72e91" class="outline-3">
|
||||
<h3 id="org1d72e91"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc43bdd5" class="outline-3">
|
||||
<h3 id="orgc43bdd5"><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-orge86dab2" class="outline-3">
|
||||
<h3 id="orge86dab2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org528e184" class="outline-3">
|
||||
<h3 id="org528e184"><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-orgaa772f0" class="outline-2">
|
||||
<h2 id="orgaa772f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcb8a3e0" class="outline-2">
|
||||
<h2 id="orgcb8a3e0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgceb2318" class="outline-3">
|
||||
<h3 id="orgceb2318"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgb55a456" class="outline-3">
|
||||
<h3 id="orgb55a456"><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-org295ca91" class="outline-4">
|
||||
<h4 id="org295ca91"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga96fca2" class="outline-4">
|
||||
<h4 id="orga96fca2"><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-org3801d61" class="outline-4">
|
||||
<h4 id="org3801d61"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org76f8f93" class="outline-4">
|
||||
<h4 id="org76f8f93"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78563dd" class="outline-4">
|
||||
<h4 id="org78563dd"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org18550c8" class="outline-4">
|
||||
<h4 id="org18550c8"><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="org449eb16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27278d3" 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-org0bd1131" class="outline-4">
|
||||
<h4 id="org0bd1131"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc44aa2a" class="outline-4">
|
||||
<h4 id="orgc44aa2a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7c703be" class="outline-3">
|
||||
<h3 id="org7c703be"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org5cdacee" class="outline-3">
|
||||
<h3 id="org5cdacee"><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-org9008d8b" class="outline-4">
|
||||
<h4 id="org9008d8b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7f914db" class="outline-4">
|
||||
<h4 id="org7f914db"><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-org4f3620b" class="outline-4">
|
||||
<h4 id="org4f3620b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfef8241" class="outline-4">
|
||||
<h4 id="orgfef8241"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org832b76b" class="outline-4">
|
||||
<h4 id="org832b76b"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgbcda5bd" class="outline-4">
|
||||
<h4 id="orgbcda5bd"><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="org3abf83b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3968658" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb545fb0" class="outline-4">
|
||||
<h4 id="orgb545fb0"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org22c4c34" class="outline-4">
|
||||
<h4 id="org22c4c34"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf767814" class="outline-3">
|
||||
<h3 id="orgf767814"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org9661958" class="outline-3">
|
||||
<h3 id="org9661958"><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-orgb6719d2" class="outline-4">
|
||||
<h4 id="orgb6719d2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1b62656" class="outline-4">
|
||||
<h4 id="org1b62656"><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-org682daca" class="outline-4">
|
||||
<h4 id="org682daca"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf4e90d7" class="outline-4">
|
||||
<h4 id="orgf4e90d7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org859facb" class="outline-4">
|
||||
<h4 id="org859facb"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org3e4ab59" class="outline-4">
|
||||
<h4 id="org3e4ab59"><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="orgba26b29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8329e7f" 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-org8695590" class="outline-4">
|
||||
<h4 id="org8695590"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org7d08a46" class="outline-4">
|
||||
<h4 id="org7d08a46"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0fb7866" class="outline-3">
|
||||
<h3 id="org0fb7866"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org58493df" class="outline-3">
|
||||
<h3 id="org58493df"><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-org6f1100b" class="outline-4">
|
||||
<h4 id="org6f1100b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4d8c124" class="outline-4">
|
||||
<h4 id="org4d8c124"><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-org869ce3e" class="outline-4">
|
||||
<h4 id="org869ce3e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc3f885d" class="outline-4">
|
||||
<h4 id="orgc3f885d"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd538ea" class="outline-4">
|
||||
<h4 id="orgcd538ea"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org6d19fe0" class="outline-4">
|
||||
<h4 id="org6d19fe0"><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="org9464fae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c9ed21" 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-orge419fb8" class="outline-4">
|
||||
<h4 id="orge419fb8"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org30c59dc" class="outline-4">
|
||||
<h4 id="org30c59dc"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:18 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#orgd7281b4">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd4271e2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgfd4dca7">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orge3595d3">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org491ca38">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgdd47fa5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org8502d84">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org65a2a37">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7281b4" class="outline-2">
|
||||
<h2 id="orgd7281b4"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org491ca38" class="outline-2">
|
||||
<h2 id="org491ca38"><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-orgd4271e2" class="outline-2">
|
||||
<h2 id="orgd4271e2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgdd47fa5" class="outline-2">
|
||||
<h2 id="orgdd47fa5"><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-orgfd4dca7" class="outline-2">
|
||||
<h2 id="orgfd4dca7"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org8502d84" class="outline-2">
|
||||
<h2 id="org8502d84"><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
|
||||
@ -425,7 +425,7 @@ block to allocate.</li>
|
||||
<code>qmckl_context</code>.</li>
|
||||
|
||||
<li>The function then allocates memory:
|
||||
If the <code>HAVE_HPC</code> and <code>HAVE_ALIGNED_ALLOC</code> macros are defined, the memory
|
||||
If the <code>HAVE_HPC</code> and <code>HAVE_POSIX_MEMALIGN</code> macros are defined, the memory
|
||||
allocation is done using the <code>aligned_alloc</code> function with a 64-byte alignment,
|
||||
rounding up the requested size to the nearest multiple of 64 bytes. Else, the
|
||||
memory allocation is done using the standard <code>malloc</code> function.</li>
|
||||
@ -457,11 +457,11 @@ in the element array of the <code>qmckl_memory_struct</code>.</li>
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate memory and zero it</span> */
|
||||
<span style="color: #483d8b;">#if</span> <span style="color: #483d8b;">defined</span>(HAVE_HPC) && <span style="color: #483d8b;">defined</span>(HAVE_ALIGNED_ALLOC)
|
||||
assert( ((info.size+64) >> 6) << 6 >= info.size );
|
||||
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
|
||||
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #483d8b;">#if</span> <span style="color: #483d8b;">defined</span>(HAVE_HPC) && <span style="color: #483d8b;">defined</span>(HAVE_POSIX_MEMALIGN)
|
||||
<span style="color: #a020f0;">if</span> (posix_memalign(&pointer, 64, info.size) != 0) pointer = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #483d8b;">#else</span>
|
||||
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = malloc(info.size);
|
||||
pointer = malloc(info.size);
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
<span style="color: #a020f0;">if</span> (pointer == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3595d3" class="outline-2">
|
||||
<h2 id="orge3595d3"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org65a2a37" class="outline-2">
|
||||
<h2 id="org65a2a37"><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: 2023-09-27 Wed 20:18</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd9311bb">1. Context</a>
|
||||
<li><a href="#org118ba5f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1a1d9b6">1.1. Data structure</a></li>
|
||||
<li><a href="#orge6b8da5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga91babf">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org103b487">1.4. Access functions</a>
|
||||
<li><a href="#orgd789cbc">1.1. Data structure</a></li>
|
||||
<li><a href="#org434b109">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgcee8274">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org0dbde3e">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org025ef39">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org2a033fe">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3314d9">1.5. Update</a>
|
||||
<li><a href="#orgba557cd">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org4f5a4b1">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org6e4222c">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77615eb">2. Computation</a>
|
||||
<li><a href="#org67f2250">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org24f1cce">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org73170ca">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org3b6b1fd">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgeb46aa1">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org02acbca">2.2.1. Get</a></li>
|
||||
<li><a href="#org3e110e3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge9db505">2.2.3. Compute</a></li>
|
||||
<li><a href="#org111ad69">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org9a28d9c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb0ef65e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8e87c74">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf6684d6">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54128f5">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgd2b1613">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org5dd82e4">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbac16d5">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf828baf">2.3.3. Compute</a></li>
|
||||
<li><a href="#orga83920a">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org24c69ce">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc531c5f">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge6ae4ba">2.3.3. Compute</a></li>
|
||||
<li><a href="#org1f34cdd">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8dfae7">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgb1e2d15">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org22f8cc5">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgfafb38e">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org0827f4a">2.4.1. Compute</a></li>
|
||||
<li><a href="#org1d4bb7b">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43a1c9d">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org4c6d989">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orge70591c">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgfc3ab9d">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org30c1f0c">2.5.1. Compute</a></li>
|
||||
<li><a href="#org6f032e3">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bf992f">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgd2063e1">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0e0b231">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org58e65a6">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org028dbfb">2.7. Test</a></li>
|
||||
<li><a href="#org4b21044">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9311bb" class="outline-2">
|
||||
<h2 id="orgd9311bb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org118ba5f" class="outline-2">
|
||||
<h2 id="org118ba5f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a1d9b6" class="outline-3">
|
||||
<h3 id="org1a1d9b6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd789cbc" class="outline-3">
|
||||
<h3 id="orgd789cbc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6b8da5" class="outline-3">
|
||||
<h3 id="orge6b8da5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org434b109" class="outline-3">
|
||||
<h3 id="org434b109"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga91babf" class="outline-3">
|
||||
<h3 id="orga91babf"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgcee8274" class="outline-3">
|
||||
<h3 id="orgcee8274"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org103b487" class="outline-3">
|
||||
<h3 id="org103b487"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org0dbde3e" class="outline-3">
|
||||
<h3 id="org0dbde3e"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org025ef39" class="outline-4">
|
||||
<h4 id="org025ef39"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org2a033fe" class="outline-4">
|
||||
<h4 id="org2a033fe"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3314d9" class="outline-3">
|
||||
<h3 id="orgf3314d9"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgba557cd" class="outline-3">
|
||||
<h3 id="orgba557cd"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f5a4b1" class="outline-4">
|
||||
<h4 id="org4f5a4b1"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6e4222c" class="outline-4">
|
||||
<h4 id="org6e4222c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77615eb" class="outline-2">
|
||||
<h2 id="org77615eb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org67f2250" class="outline-2">
|
||||
<h2 id="org67f2250"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org24f1cce" class="outline-3">
|
||||
<h3 id="org24f1cce"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org3b6b1fd" class="outline-3">
|
||||
<h3 id="org3b6b1fd"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org73170ca" class="outline-3">
|
||||
<h3 id="org73170ca"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgeb46aa1" class="outline-3">
|
||||
<h3 id="orgeb46aa1"><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-org02acbca" class="outline-4">
|
||||
<h4 id="org02acbca"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9a28d9c" class="outline-4">
|
||||
<h4 id="org9a28d9c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e110e3" class="outline-4">
|
||||
<h4 id="org3e110e3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb0ef65e" class="outline-4">
|
||||
<h4 id="orgb0ef65e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9db505" class="outline-4">
|
||||
<h4 id="orge9db505"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org8e87c74" class="outline-4">
|
||||
<h4 id="org8e87c74"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org90dfa66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc260c5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org111ad69" class="outline-4">
|
||||
<h4 id="org111ad69"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgf6684d6" class="outline-4">
|
||||
<h4 id="orgf6684d6"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54128f5" class="outline-3">
|
||||
<h3 id="org54128f5"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgd2b1613" class="outline-3">
|
||||
<h3 id="orgd2b1613"><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-org5dd82e4" class="outline-4">
|
||||
<h4 id="org5dd82e4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org24c69ce" class="outline-4">
|
||||
<h4 id="org24c69ce"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbac16d5" class="outline-4">
|
||||
<h4 id="orgbac16d5"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc531c5f" class="outline-4">
|
||||
<h4 id="orgc531c5f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf828baf" class="outline-4">
|
||||
<h4 id="orgf828baf"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orge6ae4ba" class="outline-4">
|
||||
<h4 id="orge6ae4ba"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org7b4e3bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6aac3d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga83920a" class="outline-4">
|
||||
<h4 id="orga83920a"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org1f34cdd" class="outline-4">
|
||||
<h4 id="org1f34cdd"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8dfae7" class="outline-3">
|
||||
<h3 id="orgc8dfae7"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgb1e2d15" class="outline-3">
|
||||
<h3 id="orgb1e2d15"><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-org22f8cc5" class="outline-4">
|
||||
<h4 id="org22f8cc5"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org0827f4a" class="outline-4">
|
||||
<h4 id="org0827f4a"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org27b1954" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec4a9f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfafb38e" class="outline-4">
|
||||
<h4 id="orgfafb38e"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1d4bb7b" class="outline-4">
|
||||
<h4 id="org1d4bb7b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43a1c9d" class="outline-3">
|
||||
<h3 id="org43a1c9d"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org4c6d989" class="outline-3">
|
||||
<h3 id="org4c6d989"><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-orge70591c" class="outline-4">
|
||||
<h4 id="orge70591c"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org30c1f0c" class="outline-4">
|
||||
<h4 id="org30c1f0c"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgbdddff2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b1945f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc3ab9d" class="outline-4">
|
||||
<h4 id="orgfc3ab9d"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6f032e3" class="outline-4">
|
||||
<h4 id="org6f032e3"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bf992f" class="outline-3">
|
||||
<h3 id="org8bf992f"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgd2063e1" class="outline-3">
|
||||
<h3 id="orgd2063e1"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e0b231" class="outline-4">
|
||||
<h4 id="org0e0b231"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org58e65a6" class="outline-4">
|
||||
<h4 id="org58e65a6"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org028dbfb" class="outline-3">
|
||||
<h3 id="org028dbfb"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org4b21044" class="outline-3">
|
||||
<h3 id="org4b21044"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org862d48f">1. Context</a>
|
||||
<li><a href="#org221c02d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org72f21cc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd25bd24">1.2. Access functions</a></li>
|
||||
<li><a href="#org0a3a757">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd5c5a72">1.4. Test</a></li>
|
||||
<li><a href="#org9bfb37a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbc9ea25">1.2. Access functions</a></li>
|
||||
<li><a href="#org7dc9cd5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3399624">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeff9544">2. Computation</a>
|
||||
<li><a href="#orgd5a0da6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7e0ed77">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org9449c32">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga15b4aa">2.1.1. Get</a></li>
|
||||
<li><a href="#org1911b56">2.1.2. Compute</a></li>
|
||||
<li><a href="#org41c743f">2.1.3. Test</a></li>
|
||||
<li><a href="#org080d369">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf72e8c5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org09530a2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9dd993c">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org05d3329">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6a31663">2.2.1. Get</a></li>
|
||||
<li><a href="#org9d355bf">2.2.2. Compute</a></li>
|
||||
<li><a href="#org35b8b4f">2.2.3. Test</a></li>
|
||||
<li><a href="#org793b456">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf4d6dc0">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9ab5a15">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-org862d48f" class="outline-2">
|
||||
<h2 id="org862d48f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org221c02d" class="outline-2">
|
||||
<h2 id="org221c02d"><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-org72f21cc" class="outline-3">
|
||||
<h3 id="org72f21cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9bfb37a" class="outline-3">
|
||||
<h3 id="org9bfb37a"><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-orgd25bd24" class="outline-3">
|
||||
<h3 id="orgd25bd24"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbc9ea25" class="outline-3">
|
||||
<h3 id="orgbc9ea25"><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-org0a3a757" class="outline-3">
|
||||
<h3 id="org0a3a757"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7dc9cd5" class="outline-3">
|
||||
<h3 id="org7dc9cd5"><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-orgd5c5a72" class="outline-3">
|
||||
<h3 id="orgd5c5a72"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3399624" class="outline-3">
|
||||
<h3 id="org3399624"><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-orgeff9544" class="outline-2">
|
||||
<h2 id="orgeff9544"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd5a0da6" class="outline-2">
|
||||
<h2 id="orgd5a0da6"><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-org7e0ed77" class="outline-3">
|
||||
<h3 id="org7e0ed77"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org9449c32" class="outline-3">
|
||||
<h3 id="org9449c32"><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-orga15b4aa" class="outline-4">
|
||||
<h4 id="orga15b4aa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org080d369" class="outline-4">
|
||||
<h4 id="org080d369"><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-org1911b56" class="outline-4">
|
||||
<h4 id="org1911b56"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf72e8c5" class="outline-4">
|
||||
<h4 id="orgf72e8c5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc425c09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ed941d" 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-org41c743f" class="outline-4">
|
||||
<h4 id="org41c743f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org09530a2" class="outline-4">
|
||||
<h4 id="org09530a2"><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-org9dd993c" class="outline-3">
|
||||
<h3 id="org9dd993c"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org05d3329" class="outline-3">
|
||||
<h3 id="org05d3329"><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-org6a31663" class="outline-4">
|
||||
<h4 id="org6a31663"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org793b456" class="outline-4">
|
||||
<h4 id="org793b456"><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-org9d355bf" class="outline-4">
|
||||
<h4 id="org9d355bf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf4d6dc0" class="outline-4">
|
||||
<h4 id="orgf4d6dc0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8499eff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9e2445" 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-org35b8b4f" class="outline-4">
|
||||
<h4 id="org35b8b4f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9ab5a15" class="outline-4">
|
||||
<h4 id="org9ab5a15"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge5b97c8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2c378a2">2. Precision</a></li>
|
||||
<li><a href="#org38c580e">3. Range</a></li>
|
||||
<li><a href="#orga26caec">4. Helper functions</a></li>
|
||||
<li><a href="#orgd2d5087">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgea2121c">2. Precision</a></li>
|
||||
<li><a href="#org6ebdb42">3. Range</a></li>
|
||||
<li><a href="#org054cea4">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5b97c8" class="outline-2">
|
||||
<h2 id="orge5b97c8"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgd2d5087" class="outline-2">
|
||||
<h2 id="orgd2d5087"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org7bddb80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4d56aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c378a2" class="outline-2">
|
||||
<h2 id="org2c378a2"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgea2121c" class="outline-2">
|
||||
<h2 id="orgea2121c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38c580e" class="outline-2">
|
||||
<h2 id="org38c580e"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6ebdb42" class="outline-2">
|
||||
<h2 id="org6ebdb42"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga26caec" class="outline-2">
|
||||
<h2 id="orga26caec"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org054cea4" class="outline-2">
|
||||
<h2 id="org054cea4"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#orge4519bc">1. Context</a>
|
||||
<li><a href="#orga88a170">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6f6b504">1.1. Data structure</a></li>
|
||||
<li><a href="#org7c668e2">1.2. Access functions</a>
|
||||
<li><a href="#orgbbbfec3">1.1. Data structure</a></li>
|
||||
<li><a href="#orga1481f7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgac4f7d2">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgfd9d0de">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org0b4e740">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org95b6163">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9bcbf59">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbcb8944">1.4. Test</a></li>
|
||||
<li><a href="#orgbee2b93">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3b14ddd">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4519bc" class="outline-2">
|
||||
<h2 id="orge4519bc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga88a170" class="outline-2">
|
||||
<h2 id="orga88a170"><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-org6f6b504" class="outline-3">
|
||||
<h3 id="org6f6b504"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbbbfec3" class="outline-3">
|
||||
<h3 id="orgbbbfec3"><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-org7c668e2" class="outline-3">
|
||||
<h3 id="org7c668e2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga1481f7" class="outline-3">
|
||||
<h3 id="orga1481f7"><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-orgac4f7d2" class="outline-4">
|
||||
<h4 id="orgac4f7d2"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org0b4e740" class="outline-4">
|
||||
<h4 id="org0b4e740"><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-orgfd9d0de" class="outline-4">
|
||||
<h4 id="orgfd9d0de"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org95b6163" class="outline-4">
|
||||
<h4 id="org95b6163"><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-org9bcbf59" class="outline-3">
|
||||
<h3 id="org9bcbf59"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbee2b93" class="outline-3">
|
||||
<h3 id="orgbee2b93"><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-orgbcb8944" class="outline-3">
|
||||
<h3 id="orgbcb8944"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3b14ddd" class="outline-3">
|
||||
<h3 id="org3b14ddd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:35 -->
|
||||
<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="#orgae89ace">1. Headers</a></li>
|
||||
<li><a href="#org9ba81b8">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orge229a0b">1. Headers</a></li>
|
||||
<li><a href="#orgc6c21b5">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org4de4e4a">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org3739ace">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf8e0e08">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org50f44ae">2.1.2. API</a></li>
|
||||
<li><a href="#org950a997">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf605e22">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2141ea3">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbb6b9a7">2.1.2. API</a></li>
|
||||
<li><a href="#orgac816b2">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org2c46c52">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge8ca027">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf2479a9">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0cb510">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org659d12a">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgb952bce">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge53b365">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgd0f6a7f">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgc56c9a1">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5227088">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgc27dc6a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9e6561b">2.1.8. Performance</a></li>
|
||||
<li><a href="#org8650294">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5af110d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org3b9b42c">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org8b7f9de">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org9c39728">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org39ff293">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org61470a0">3.1.2. API</a></li>
|
||||
<li><a href="#org37c7cb3">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org89bb776">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgfac0c94">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org9525cac">3.1.2. API</a></li>
|
||||
<li><a href="#orgbe565a4">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org268f8f0">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd2b91a">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org272076b">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6cf6f16">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org160a6bc">3.1.6. C sources</a></li>
|
||||
<li><a href="#org2c13319">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcce0c14">3.1.8. Performance</a></li>
|
||||
<li><a href="#orge4ca3bb">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1787cb2">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgfd7014b">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3afb5ea">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b15e85">4. Woodbury 2x2</a>
|
||||
<li><a href="#org492ad71">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org22c1fbc">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org5ff58b6">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2dde58b">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org3defbba">4.1.2. API</a></li>
|
||||
<li><a href="#org9aa846d">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org082568e">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0ac7497">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfe314a8">4.1.2. API</a></li>
|
||||
<li><a href="#org49fa4c7">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org3768960">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6959d6f">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org00be3b7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5334108">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9581e8c">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgfec1d92">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1f07a67">4.1.8. Performance</a></li>
|
||||
<li><a href="#org292bfd9">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgd6fe851">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org880771e">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgc9bebcc">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb599b09">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgcda5336">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6348b0a">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgb981464">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org36ef050">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org908e89d">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7dcb73b">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org9222674">5.1.2. API</a></li>
|
||||
<li><a href="#org81f5588">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd49b8a9">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgd8fd31d">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org04dfaa7">5.1.2. API</a></li>
|
||||
<li><a href="#orgb8ebb92">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org33d6a50">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org627c7b9">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgb59dec5">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07787b7">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8127664">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgb1ef9de">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6fc99db">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgea1e1a1">5.1.9. Tests</a></li>
|
||||
<li><a href="#org0e54548">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org045d42a">5.1.6. C sources</a></li>
|
||||
<li><a href="#org5017281">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcfc566a">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgbd73adf">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec38829">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgd72df39">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga77fdca">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgabf9a77">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2ce31e5">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org39a470a">6.1.2. API</a></li>
|
||||
<li><a href="#org04e2898">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org2a0cc6c">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org00ec484">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org0a3baa2">6.1.2. API</a></li>
|
||||
<li><a href="#org9a3d9e5">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orge5899cf">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org5692427">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org7188996">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffd0de5">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd905898">6.1.6. C source</a></li>
|
||||
<li><a href="#orgf335e0c">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0efb3ed">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org5ac0af5">6.1.9. Test</a></li>
|
||||
<li><a href="#org1240886">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org131f445">6.1.6. C source</a></li>
|
||||
<li><a href="#orgd1eaa6d">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcefef7f">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org868830c">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c84f7b">7. End of files</a></li>
|
||||
<li><a href="#org72bc2ba">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae89ace" class="outline-2">
|
||||
<h2 id="orgae89ace"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orge229a0b" class="outline-2">
|
||||
<h2 id="orge229a0b"><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-org9ba81b8" class="outline-2">
|
||||
<h2 id="org9ba81b8"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc6c21b5" class="outline-2">
|
||||
<h2 id="orgc6c21b5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4de4e4a" class="outline-3">
|
||||
<h3 id="org4de4e4a"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org3739ace" class="outline-3">
|
||||
<h3 id="org3739ace"><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-orgf8e0e08" class="outline-4">
|
||||
<h4 id="orgf8e0e08"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2141ea3" class="outline-4">
|
||||
<h4 id="org2141ea3"><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-org50f44ae" class="outline-4">
|
||||
<h4 id="org50f44ae"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbb6b9a7" class="outline-4">
|
||||
<h4 id="orgbb6b9a7"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org3e5b796" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb4ecff7" 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-org950a997" class="outline-4">
|
||||
<h4 id="org950a997"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgac816b2" class="outline-4">
|
||||
<h4 id="orgac816b2"><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-orgf605e22" class="outline-4">
|
||||
<h4 id="orgf605e22"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2c46c52" class="outline-4">
|
||||
<h4 id="org2c46c52"><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-orge8ca027" class="outline-5">
|
||||
<h5 id="orge8ca027"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf2479a9" class="outline-5">
|
||||
<h5 id="orgf2479a9"><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-orgf0cb510" class="outline-4">
|
||||
<h4 id="orgf0cb510"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc56c9a1" class="outline-4">
|
||||
<h4 id="orgc56c9a1"><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-org659d12a" class="outline-4">
|
||||
<h4 id="org659d12a"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5227088" class="outline-4">
|
||||
<h4 id="org5227088"><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="orgaee08b6"><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="orgb61de1b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -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="org6f00106"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgebe4d74"><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="orgd678e86"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb4b68ca"><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>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb952bce" class="outline-4">
|
||||
<h4 id="orgb952bce"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc27dc6a" class="outline-4">
|
||||
<h4 id="orgc27dc6a"><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-orge53b365" class="outline-4">
|
||||
<h4 id="orge53b365"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9e6561b" class="outline-4">
|
||||
<h4 id="org9e6561b"><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
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd0f6a7f" class="outline-4">
|
||||
<h4 id="orgd0f6a7f"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org8650294" class="outline-4">
|
||||
<h4 id="org8650294"><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
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5af110d" class="outline-2">
|
||||
<h2 id="org5af110d"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org3b9b42c" class="outline-2">
|
||||
<h2 id="org3b9b42c"><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-org8b7f9de" class="outline-3">
|
||||
<h3 id="org8b7f9de"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org9c39728" class="outline-3">
|
||||
<h3 id="org9c39728"><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-org39ff293" class="outline-4">
|
||||
<h4 id="org39ff293"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgfac0c94" class="outline-4">
|
||||
<h4 id="orgfac0c94"><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.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61470a0" class="outline-4">
|
||||
<h4 id="org61470a0"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org9525cac" class="outline-4">
|
||||
<h4 id="org9525cac"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgb3bec90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb598297" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37c7cb3" class="outline-4">
|
||||
<h4 id="org37c7cb3"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgbe565a4" class="outline-4">
|
||||
<h4 id="orgbe565a4"><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>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89bb776" class="outline-4">
|
||||
<h4 id="org89bb776"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org268f8f0" class="outline-4">
|
||||
<h4 id="org268f8f0"><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
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd2b91a" class="outline-5">
|
||||
<h5 id="orgdd2b91a"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org272076b" class="outline-5">
|
||||
<h5 id="org272076b"><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
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cf6f16" class="outline-4">
|
||||
<h4 id="org6cf6f16"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge4ca3bb" class="outline-4">
|
||||
<h4 id="orge4ca3bb"><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> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org160a6bc" class="outline-4">
|
||||
<h4 id="org160a6bc"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org1787cb2" class="outline-4">
|
||||
<h4 id="org1787cb2"><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>(
|
||||
@ -3235,7 +3235,7 @@ 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="org3dce116"><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="org8db9caa"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ 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="org2b003bc"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org20bf80d"><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>
|
||||
@ -3411,7 +3411,7 @@ 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="org965640c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb8b8027"><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>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c13319" class="outline-4">
|
||||
<h4 id="org2c13319"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfd7014b" class="outline-4">
|
||||
<h4 id="orgfd7014b"><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-orgcce0c14" class="outline-4">
|
||||
<h4 id="orgcce0c14"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3afb5ea" class="outline-4">
|
||||
<h4 id="org3afb5ea"><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
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1b15e85" class="outline-2">
|
||||
<h2 id="org1b15e85"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org492ad71" class="outline-2">
|
||||
<h2 id="org492ad71"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org22c1fbc" class="outline-3">
|
||||
<h3 id="org22c1fbc"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org5ff58b6" class="outline-3">
|
||||
<h3 id="org5ff58b6"><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-org2dde58b" class="outline-4">
|
||||
<h4 id="org2dde58b"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0ac7497" class="outline-4">
|
||||
<h4 id="org0ac7497"><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
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3defbba" class="outline-4">
|
||||
<h4 id="org3defbba"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgfe314a8" class="outline-4">
|
||||
<h4 id="orgfe314a8"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org4380678" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd48836f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aa846d" class="outline-4">
|
||||
<h4 id="org9aa846d"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org49fa4c7" class="outline-4">
|
||||
<h4 id="org49fa4c7"><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>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org082568e" class="outline-4">
|
||||
<h4 id="org082568e"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org3768960" class="outline-4">
|
||||
<h4 id="org3768960"><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
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6959d6f" class="outline-5">
|
||||
<h5 id="org6959d6f"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org00be3b7" class="outline-5">
|
||||
<h5 id="org00be3b7"><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
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5334108" class="outline-4">
|
||||
<h4 id="org5334108"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd6fe851" class="outline-4">
|
||||
<h4 id="orgd6fe851"><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> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9581e8c" class="outline-4">
|
||||
<h4 id="org9581e8c"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org880771e" class="outline-4">
|
||||
<h4 id="org880771e"><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>,
|
||||
@ -5817,7 +5817,7 @@ 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="org0bfa03b"><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="org62fccf9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfec1d92" class="outline-4">
|
||||
<h4 id="orgfec1d92"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc9bebcc" class="outline-4">
|
||||
<h4 id="orgc9bebcc"><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-org1f07a67" class="outline-4">
|
||||
<h4 id="org1f07a67"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgb599b09" class="outline-4">
|
||||
<h4 id="orgb599b09"><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
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org292bfd9" class="outline-4">
|
||||
<h4 id="org292bfd9"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgcda5336" class="outline-4">
|
||||
<h4 id="orgcda5336"><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>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6348b0a" class="outline-2">
|
||||
<h2 id="org6348b0a"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgb981464" class="outline-2">
|
||||
<h2 id="orgb981464"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org36ef050" class="outline-3">
|
||||
<h3 id="org36ef050"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org908e89d" class="outline-3">
|
||||
<h3 id="org908e89d"><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-org7dcb73b" class="outline-4">
|
||||
<h4 id="org7dcb73b"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgd8fd31d" class="outline-4">
|
||||
<h4 id="orgd8fd31d"><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
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9222674" class="outline-4">
|
||||
<h4 id="org9222674"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org04dfaa7" class="outline-4">
|
||||
<h4 id="org04dfaa7"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgc214589" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89614b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81f5588" class="outline-4">
|
||||
<h4 id="org81f5588"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb8ebb92" class="outline-4">
|
||||
<h4 id="orgb8ebb92"><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>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd49b8a9" class="outline-4">
|
||||
<h4 id="orgd49b8a9"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org33d6a50" class="outline-4">
|
||||
<h4 id="org33d6a50"><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
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org627c7b9" class="outline-5">
|
||||
<h5 id="org627c7b9"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgb59dec5" class="outline-5">
|
||||
<h5 id="orgb59dec5"><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
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07787b7" class="outline-4">
|
||||
<h4 id="org07787b7"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org0e54548" class="outline-4">
|
||||
<h4 id="org0e54548"><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> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8127664" class="outline-4">
|
||||
<h4 id="org8127664"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org045d42a" class="outline-4">
|
||||
<h4 id="org045d42a"><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>,
|
||||
@ -8269,7 +8269,7 @@ 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="org34fea9d"><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="orgdcf4f34"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1ef9de" class="outline-4">
|
||||
<h4 id="orgb1ef9de"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org5017281" class="outline-4">
|
||||
<h4 id="org5017281"><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-org6fc99db" class="outline-4">
|
||||
<h4 id="org6fc99db"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgcfc566a" class="outline-4">
|
||||
<h4 id="orgcfc566a"><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
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea1e1a1" class="outline-4">
|
||||
<h4 id="orgea1e1a1"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgbd73adf" class="outline-4">
|
||||
<h4 id="orgbd73adf"><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>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgec38829" class="outline-2">
|
||||
<h2 id="orgec38829"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgd72df39" class="outline-2">
|
||||
<h2 id="orgd72df39"><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-orga77fdca" class="outline-3">
|
||||
<h3 id="orga77fdca"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgabf9a77" class="outline-3">
|
||||
<h3 id="orgabf9a77"><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-org2ce31e5" class="outline-4">
|
||||
<h4 id="org2ce31e5"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org00ec484" class="outline-4">
|
||||
<h4 id="org00ec484"><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
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39a470a" class="outline-4">
|
||||
<h4 id="org39a470a"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org0a3baa2" class="outline-4">
|
||||
<h4 id="org0a3baa2"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org310b3cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7c2278" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04e2898" class="outline-4">
|
||||
<h4 id="org04e2898"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9a3d9e5" class="outline-4">
|
||||
<h4 id="org9a3d9e5"><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>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a0cc6c" class="outline-4">
|
||||
<h4 id="org2a0cc6c"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge5899cf" class="outline-4">
|
||||
<h4 id="orge5899cf"><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
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5692427" class="outline-5">
|
||||
<h5 id="org5692427"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org7188996" class="outline-5">
|
||||
<h5 id="org7188996"><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
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd0de5" class="outline-4">
|
||||
<h4 id="orgffd0de5"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1240886" class="outline-4">
|
||||
<h4 id="org1240886"><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> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd905898" class="outline-4">
|
||||
<h4 id="orgd905898"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org131f445" class="outline-4">
|
||||
<h4 id="org131f445"><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="org22e66f4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org1fc23ec"><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>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf335e0c" class="outline-4">
|
||||
<h4 id="orgf335e0c"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd1eaa6d" class="outline-4">
|
||||
<h4 id="orgd1eaa6d"><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-org0efb3ed" class="outline-4">
|
||||
<h4 id="org0efb3ed"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgcefef7f" class="outline-4">
|
||||
<h4 id="orgcefef7f"><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.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ac0af5" class="outline-4">
|
||||
<h4 id="org5ac0af5"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org868830c" class="outline-4">
|
||||
<h4 id="org868830c"><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>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org5c84f7b" class="outline-2">
|
||||
<h2 id="org5c84f7b"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org72bc2ba" class="outline-2">
|
||||
<h2 id="org72bc2ba"><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);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#orgce31c27">1. CHBrClF</a>
|
||||
<li><a href="#orge01897a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orge90f492">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5623c66">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgdbd0ce0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orge1f1384">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org2661c4c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgea815a8">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org676bd3f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org56a11a0">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1449ec">2. N2</a>
|
||||
<li><a href="#org21bc45b">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org7fceb79">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org73e5144">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7efee27">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org2075037">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org20ab2cf">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgb086bad">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce31c27" class="outline-2">
|
||||
<h2 id="orgce31c27"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orge01897a" class="outline-2">
|
||||
<h2 id="orge01897a"><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-orge90f492" class="outline-3">
|
||||
<h3 id="orge90f492"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2661c4c" class="outline-3">
|
||||
<h3 id="org2661c4c"><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-org5623c66" class="outline-3">
|
||||
<h3 id="org5623c66"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgea815a8" class="outline-3">
|
||||
<h3 id="orgea815a8"><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-orgdbd0ce0" class="outline-3">
|
||||
<h3 id="orgdbd0ce0"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org676bd3f" class="outline-3">
|
||||
<h3 id="org676bd3f"><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-orge1f1384" class="outline-3">
|
||||
<h3 id="orge1f1384"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org56a11a0" class="outline-3">
|
||||
<h3 id="org56a11a0"><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-orgd1449ec" class="outline-2">
|
||||
<h2 id="orgd1449ec"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org21bc45b" class="outline-2">
|
||||
<h2 id="org21bc45b"><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-org7fceb79" class="outline-3">
|
||||
<h3 id="org7fceb79"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2075037" class="outline-3">
|
||||
<h3 id="org2075037"><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-org73e5144" class="outline-3">
|
||||
<h3 id="org73e5144"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org20ab2cf" class="outline-3">
|
||||
<h3 id="org20ab2cf"><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-org7efee27" class="outline-3">
|
||||
<h3 id="org7efee27"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgb086bad" class="outline-3">
|
||||
<h3 id="orgb086bad"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#orgc86a632">1. Local functions</a>
|
||||
<li><a href="#org7783b8b">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org50cf7c7">1.1. Open file</a></li>
|
||||
<li><a href="#org829650a">1.2. Electron</a></li>
|
||||
<li><a href="#org4a018d4">1.3. Nucleus</a>
|
||||
<li><a href="#org624af69">1.1. Open file</a></li>
|
||||
<li><a href="#org846cd5a">1.2. Electron</a></li>
|
||||
<li><a href="#org5b28a39">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org8701e83">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org350ff7b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7ab7db6">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org64b77dc">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1e15d02">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgf6c9b0b">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7e8f21">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org84ff42d">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgde517d3">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgfc84502">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge262212">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf5e87e9">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc8f8129">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf222ed6">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga88f03b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgca9b671">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org307a32f">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org921233e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org15377cf">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org09543f8">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org3bb77c6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org446eff7">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org44ab636">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org552faba">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org44ffc11">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org45eae2c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf6c6f16">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7af8c1d">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfc3454b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge40ec1a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org8283b83">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org71ec214">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd5da275">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org16a2ab5">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org896256d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org923963a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5154596">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org76cdce4">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd707be">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5e79eb0">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org123a834">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4bedf66">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb723014">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgb55cedd">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f7bec8">2. Read everything</a></li>
|
||||
<li><a href="#org95005c7">3. Test</a>
|
||||
<li><a href="#orgf1bf07b">2. Read everything</a></li>
|
||||
<li><a href="#org507b9a1">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org87a499c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org431385d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orged3a67c">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3309ba7">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org703b1a1">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb7efd54">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgce5cb13">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org0b6c99f">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-orgc86a632" class="outline-2">
|
||||
<h2 id="orgc86a632"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org7783b8b" class="outline-2">
|
||||
<h2 id="org7783b8b"><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-org50cf7c7" class="outline-3">
|
||||
<h3 id="org50cf7c7"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org624af69" class="outline-3">
|
||||
<h3 id="org624af69"><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-org829650a" class="outline-3">
|
||||
<h3 id="org829650a"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org846cd5a" class="outline-3">
|
||||
<h3 id="org846cd5a"><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-org4a018d4" class="outline-3">
|
||||
<h3 id="org4a018d4"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org5b28a39" class="outline-3">
|
||||
<h3 id="org5b28a39"><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-org8701e83" class="outline-4">
|
||||
<h4 id="org8701e83"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org64b77dc" class="outline-4">
|
||||
<h4 id="org64b77dc"><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-org350ff7b" class="outline-4">
|
||||
<h4 id="org350ff7b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org1e15d02" class="outline-4">
|
||||
<h4 id="org1e15d02"><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-org7ab7db6" class="outline-4">
|
||||
<h4 id="org7ab7db6"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgf6c9b0b" class="outline-4">
|
||||
<h4 id="orgf6c9b0b"><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-orge7e8f21" class="outline-3">
|
||||
<h3 id="orge7e8f21"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org84ff42d" class="outline-3">
|
||||
<h3 id="org84ff42d"><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-orgde517d3" class="outline-4">
|
||||
<h4 id="orgde517d3"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org44ab636" class="outline-4">
|
||||
<h4 id="org44ab636"><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-orgfc84502" class="outline-4">
|
||||
<h4 id="orgfc84502"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org552faba" class="outline-4">
|
||||
<h4 id="org552faba"><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-orge262212" class="outline-4">
|
||||
<h4 id="orge262212"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org44ffc11" class="outline-4">
|
||||
<h4 id="org44ffc11"><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-orgf5e87e9" class="outline-4">
|
||||
<h4 id="orgf5e87e9"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org45eae2c" class="outline-4">
|
||||
<h4 id="org45eae2c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8f8129" class="outline-4">
|
||||
<h4 id="orgc8f8129"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgf6c6f16" class="outline-4">
|
||||
<h4 id="orgf6c6f16"><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-orgf222ed6" class="outline-4">
|
||||
<h4 id="orgf222ed6"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org7af8c1d" class="outline-4">
|
||||
<h4 id="org7af8c1d"><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-orga88f03b" class="outline-4">
|
||||
<h4 id="orga88f03b"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgfc3454b" class="outline-4">
|
||||
<h4 id="orgfc3454b"><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-orgca9b671" class="outline-4">
|
||||
<h4 id="orgca9b671"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orge40ec1a" class="outline-4">
|
||||
<h4 id="orge40ec1a"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org307a32f" class="outline-4">
|
||||
<h4 id="org307a32f"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org8283b83" class="outline-4">
|
||||
<h4 id="org8283b83"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org921233e" class="outline-4">
|
||||
<h4 id="org921233e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org71ec214" class="outline-4">
|
||||
<h4 id="org71ec214"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15377cf" class="outline-4">
|
||||
<h4 id="org15377cf"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgd5da275" class="outline-4">
|
||||
<h4 id="orgd5da275"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09543f8" class="outline-4">
|
||||
<h4 id="org09543f8"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org16a2ab5" class="outline-4">
|
||||
<h4 id="org16a2ab5"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bb77c6" class="outline-4">
|
||||
<h4 id="org3bb77c6"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org896256d" class="outline-4">
|
||||
<h4 id="org896256d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org446eff7" class="outline-4">
|
||||
<h4 id="org446eff7"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org923963a" class="outline-4">
|
||||
<h4 id="org923963a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5154596" class="outline-3">
|
||||
<h3 id="org5154596"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org76cdce4" class="outline-3">
|
||||
<h3 id="org76cdce4"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd707be" class="outline-4">
|
||||
<h4 id="orgcd707be"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org123a834" class="outline-4">
|
||||
<h4 id="org123a834"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e79eb0" class="outline-4">
|
||||
<h4 id="org5e79eb0"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4bedf66" class="outline-4">
|
||||
<h4 id="org4bedf66"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb723014" class="outline-3">
|
||||
<h3 id="orgb723014"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgb55cedd" class="outline-3">
|
||||
<h3 id="orgb55cedd"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1f7bec8" class="outline-2">
|
||||
<h2 id="org1f7bec8"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgf1bf07b" class="outline-2">
|
||||
<h2 id="orgf1bf07b"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95005c7" class="outline-2">
|
||||
<h2 id="org95005c7"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org507b9a1" class="outline-2">
|
||||
<h2 id="org507b9a1"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a499c" class="outline-4">
|
||||
<h4 id="org87a499c"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org703b1a1" class="outline-4">
|
||||
<h4 id="org703b1a1"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org431385d" class="outline-4">
|
||||
<h4 id="org431385d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgb7efd54" class="outline-4">
|
||||
<h4 id="orgb7efd54"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged3a67c" class="outline-4">
|
||||
<h4 id="orged3a67c"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgce5cb13" class="outline-4">
|
||||
<h4 id="orgce5cb13"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3309ba7" class="outline-4">
|
||||
<h4 id="org3309ba7"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org0b6c99f" class="outline-4">
|
||||
<h4 id="org0b6c99f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-27 Wed 20:19 -->
|
||||
<!-- 2023-10-06 Fri 09:34 -->
|
||||
<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="#org0a7dfc1">1. Verificarlo probes</a>
|
||||
<li><a href="#orgcc6bc50">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2b0486">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org050ddb8">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0936733">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga2d5263">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org504887b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgeae1351">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7e2007a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org31cd531">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org759fd4f">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org23a4277">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="#org2cac2ef">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgb4bd8a6">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a7dfc1" class="outline-2">
|
||||
<h2 id="org0a7dfc1"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgcc6bc50" class="outline-2">
|
||||
<h2 id="orgcc6bc50"><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-orgc2b0486" class="outline-3">
|
||||
<h3 id="orgc2b0486"><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-orgeae1351" class="outline-3">
|
||||
<h3 id="orgeae1351"><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-org050ddb8" class="outline-3">
|
||||
<h3 id="org050ddb8"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org7e2007a" class="outline-3">
|
||||
<h3 id="org7e2007a"><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-org0936733" class="outline-3">
|
||||
<h3 id="org0936733"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org31cd531" class="outline-3">
|
||||
<h3 id="org31cd531"><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-orga2d5263" class="outline-3">
|
||||
<h3 id="orga2d5263"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org759fd4f" class="outline-3">
|
||||
<h3 id="org759fd4f"><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-org504887b" class="outline-3">
|
||||
<h3 id="org504887b"><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-org23a4277" class="outline-3">
|
||||
<h3 id="org23a4277"><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-org2cac2ef" class="outline-2">
|
||||
<h2 id="org2cac2ef"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgb4bd8a6" class="outline-2">
|
||||
<h2 id="orgb4bd8a6"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 20:19</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:34</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