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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-05-08 Wed 11:57 -->
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<!-- 2024-07-11 Thu 08:55 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
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||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
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||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-05-08 Wed 11:57 -->
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<!-- 2024-07-11 Thu 08:55 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb3d45b0">1. Installing QMCkl</a>
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||||
<li><a href="#orgd054974">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org54a8b84">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgf9e9095">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgaeb95bf">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org883a3ec">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
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||||
<li><a href="#org220d54c">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc1d4bcf">3. Developing in QMCkl</a>
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||||
<li><a href="#org0ad6986">2. Using QMCkl</a></li>
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||||
<li><a href="#orgdec7631">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga95b02c">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgcb0ffdd">3.2. Source code editing</a></li>
|
||||
<li><a href="#org9855f1c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0381d14">3.4. Coding rules</a></li>
|
||||
<li><a href="#org411e455">3.5. Design of the library</a></li>
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||||
<li><a href="#org789f000">3.6. Naming conventions</a></li>
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||||
<li><a href="#org499611f">3.7. Application programming interface</a></li>
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||||
<li><a href="#org69f42a4">3.8. Global state</a></li>
|
||||
<li><a href="#org28b34a4">3.9. Headers</a></li>
|
||||
<li><a href="#orga47cef9">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org5fbe9e1">3.11. High-level functions</a></li>
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||||
<li><a href="#orgf8dc6d2">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgf481a27">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgc4b24b5">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5617f5e">3.2. Source code editing</a></li>
|
||||
<li><a href="#org108b578">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org88a1f27">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgd2f4427">3.5. Design of the library</a></li>
|
||||
<li><a href="#org094f110">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgdd18a0f">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org366ed00">3.8. Global state</a></li>
|
||||
<li><a href="#orge6c617a">3.9. Headers</a></li>
|
||||
<li><a href="#org73c0553">3.10. Low-level functions</a></li>
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||||
<li><a href="#org69f9ce1">3.11. High-level functions</a></li>
|
||||
<li><a href="#org514a881">3.12. Numerical precision</a></li>
|
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<li><a href="#org8252ab0">3.13. Algorithms</a></li>
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||||
</ul>
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</li>
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</ul>
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgb3d45b0" class="outline-2">
|
||||
<h2 id="orgb3d45b0"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgd054974" class="outline-2">
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||||
<h2 id="orgd054974"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
|
||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org54a8b84" class="outline-3">
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||||
<h3 id="org54a8b84"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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||||
<div id="outline-container-orgaeb95bf" class="outline-3">
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||||
<h3 id="orgaeb95bf"><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-orgf9e9095" class="outline-3">
|
||||
<h3 id="orgf9e9095"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org883a3ec" class="outline-3">
|
||||
<h3 id="org883a3ec"><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-org220d54c" class="outline-2">
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||||
<h2 id="org220d54c"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org0ad6986" class="outline-2">
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||||
<h2 id="org0ad6986"><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-orgc1d4bcf" class="outline-2">
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||||
<h2 id="orgc1d4bcf"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgdec7631" class="outline-2">
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||||
<h2 id="orgdec7631"><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-orga95b02c" class="outline-3">
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<h3 id="orga95b02c"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgc4b24b5" class="outline-3">
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||||
<h3 id="orgc4b24b5"><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-orgcb0ffdd" class="outline-3">
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||||
<h3 id="orgcb0ffdd"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org5617f5e" class="outline-3">
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||||
<h3 id="org5617f5e"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div class="outline-text-3" id="text-3-2">
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||||
<p>
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||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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||||
@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org9855f1c" class="outline-3">
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||||
<h3 id="org9855f1c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org108b578" class="outline-3">
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||||
<h3 id="org108b578"><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-org0381d14" class="outline-3">
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||||
<h3 id="org0381d14"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org88a1f27" class="outline-3">
|
||||
<h3 id="org88a1f27"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org411e455" class="outline-3">
|
||||
<h3 id="org411e455"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgd2f4427" class="outline-3">
|
||||
<h3 id="orgd2f4427"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org789f000" class="outline-3">
|
||||
<h3 id="org789f000"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org094f110" class="outline-3">
|
||||
<h3 id="org094f110"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org499611f" class="outline-3">
|
||||
<h3 id="org499611f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgdd18a0f" class="outline-3">
|
||||
<h3 id="orgdd18a0f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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||||
In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org69f42a4" class="outline-3">
|
||||
<h3 id="org69f42a4"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org366ed00" class="outline-3">
|
||||
<h3 id="org366ed00"><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="orge20ea45">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org75818b2">=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
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org28b34a4" class="outline-3">
|
||||
<h3 id="org28b34a4"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orge6c617a" class="outline-3">
|
||||
<h3 id="orge6c617a"><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-orga47cef9" class="outline-3">
|
||||
<h3 id="orga47cef9"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org73c0553" class="outline-3">
|
||||
<h3 id="org73c0553"><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="#orge20ea45"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org75818b2"><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-org5fbe9e1" class="outline-3">
|
||||
<h3 id="org5fbe9e1"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org69f9ce1" class="outline-3">
|
||||
<h3 id="org69f9ce1"><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-orgf8dc6d2" class="outline-3">
|
||||
<h3 id="orgf8dc6d2"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org514a881" class="outline-3">
|
||||
<h3 id="org514a881"><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="#orge20ea45"><code>context</code></a> variable.
|
||||
specified in the <a href="#org75818b2"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf481a27" class="outline-3">
|
||||
<h3 id="orgf481a27"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org8252ab0" class="outline-3">
|
||||
<h3 id="org8252ab0"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org12c6987">1. Introduction</a></li>
|
||||
<li><a href="#org72762e3">2. Context</a>
|
||||
<li><a href="#orgee63b0e">1. Introduction</a></li>
|
||||
<li><a href="#orgaafda88">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6222d8c">2.1. Constant data</a>
|
||||
<li><a href="#org1b60bdd">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org0fa1c85">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga829aa4">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgaea2f92">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7fa9747">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org2f5fba3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org95c6938">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org711e2d6">2.1.2. Access functions</a>
|
||||
<li><a href="#orgdec1297">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2317c2">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgb0b2751">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org74cb367">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgfe2d234">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3739f74">2.2. Computed data</a>
|
||||
<li><a href="#orgb899429">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org43bdfd0">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgff94e22">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9ea4fb5">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org3db6b0a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6fcfd9d">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org34a7ac8">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25edfc6">3. Radial part</a>
|
||||
<li><a href="#org184fc22">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orge62d1c1">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org8359fb2">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdead9a7">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org12fe820">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgbd326df">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org36ba67e">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge26c59d">4. Polynomial part</a>
|
||||
<li><a href="#org3c0b4c2">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb95f36">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orga0c3368">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgc03efaf">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgab3c4cf">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bb3ff8">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgd515f07">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org4d051eb">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orge185a14">5.2. Values only</a>
|
||||
<li><a href="#org85639f0">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgbefd076">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org5162f72">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9e86797">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org986e2a0">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org4026dc5">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org044b5ea">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf195503">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe4d8e0">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgf310bdc">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org46228f4">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org2cc85ff">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orge7ba948">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org53476e0">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgf761934">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org1d13f89">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12c6987" class="outline-2">
|
||||
<h2 id="org12c6987"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgee63b0e" class="outline-2">
|
||||
<h2 id="orgee63b0e"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72762e3" class="outline-2">
|
||||
<h2 id="org72762e3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgaafda88" class="outline-2">
|
||||
<h2 id="orgaafda88"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6222d8c" class="outline-3">
|
||||
<h3 id="org6222d8c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org1b60bdd" class="outline-3">
|
||||
<h3 id="org1b60bdd"><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="org2978966" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0107044" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org5933d81"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org9aae4ce"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org73cc7a1"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org93bff74"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fa1c85" class="outline-4">
|
||||
<h4 id="org0fa1c85"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga829aa4" class="outline-4">
|
||||
<h4 id="orga829aa4"><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="#org72762e3">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgaafda88">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaea2f92" class="outline-5">
|
||||
<h5 id="orgaea2f92"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org2f5fba3" class="outline-5">
|
||||
<h5 id="org2f5fba3"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fa9747" class="outline-5">
|
||||
<h5 id="org7fa9747"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org95c6938" class="outline-5">
|
||||
<h5 id="org95c6938"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711e2d6" class="outline-4">
|
||||
<h4 id="org711e2d6"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgdec1297" class="outline-4">
|
||||
<h4 id="orgdec1297"><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="#org72762e3">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgaafda88">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2317c2" class="outline-5">
|
||||
<h5 id="orgb2317c2"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org74cb367" class="outline-5">
|
||||
<h5 id="org74cb367"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0b2751" class="outline-5">
|
||||
<h5 id="orgb0b2751"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgfe2d234" class="outline-5">
|
||||
<h5 id="orgfe2d234"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3739f74" class="outline-3">
|
||||
<h3 id="org3739f74"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgb899429" class="outline-3">
|
||||
<h3 id="orgb899429"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43bdfd0" class="outline-4">
|
||||
<h4 id="org43bdfd0"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org3db6b0a" class="outline-4">
|
||||
<h4 id="org3db6b0a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff94e22" class="outline-4">
|
||||
<h4 id="orgff94e22"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org6fcfd9d" class="outline-4">
|
||||
<h4 id="org6fcfd9d"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea4fb5" class="outline-4">
|
||||
<h4 id="org9ea4fb5"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org34a7ac8" class="outline-4">
|
||||
<h4 id="org34a7ac8"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org8359fb2">3.2</a>.
|
||||
See section <a href="#orgbd326df">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org8359fb2">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgdead9a7">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org36ba67e">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgdead9a7">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="#org0bb3ff8">5</a>.
|
||||
See section <a href="#orgd515f07">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org0bb3ff8">5</a>.
|
||||
the current coordinates. See section <a href="#orgd515f07">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25edfc6" class="outline-2">
|
||||
<h2 id="org25edfc6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org184fc22" class="outline-2">
|
||||
<h2 id="org184fc22"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orge62d1c1" class="outline-3">
|
||||
<h3 id="orge62d1c1"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org12fe820" class="outline-3">
|
||||
<h3 id="org12fe820"><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-org8359fb2" class="outline-3">
|
||||
<h3 id="org8359fb2"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgbd326df" class="outline-3">
|
||||
<h3 id="orgbd326df"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgc85d1e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8929e4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdead9a7" class="outline-3">
|
||||
<h3 id="orgdead9a7"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org36ba67e" class="outline-3">
|
||||
<h3 id="org36ba67e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgd4727fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org692985a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2229,8 +2229,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge26c59d" class="outline-2">
|
||||
<h2 id="orge26c59d"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3c0b4c2" class="outline-2">
|
||||
<h2 id="org3c0b4c2"><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
|
||||
@ -2250,8 +2250,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb95f36" class="outline-3">
|
||||
<h3 id="orgdb95f36"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgc03efaf" class="outline-3">
|
||||
<h3 id="orgc03efaf"><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>
|
||||
@ -2263,7 +2263,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org80b2306" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46fb55d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2404,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0c3368" class="outline-3">
|
||||
<h3 id="orga0c3368"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgab3c4cf" class="outline-3">
|
||||
<h3 id="orgab3c4cf"><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="org3d122fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc486460" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3246,12 +3246,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bb3ff8" class="outline-2">
|
||||
<h2 id="org0bb3ff8"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgd515f07" class="outline-2">
|
||||
<h2 id="orgd515f07"><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-org4d051eb" class="outline-3">
|
||||
<h3 id="org4d051eb"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org85639f0" class="outline-3">
|
||||
<h3 id="org85639f0"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3417,14 +3417,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge185a14" class="outline-3">
|
||||
<h3 id="orge185a14"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orgbefd076" class="outline-3">
|
||||
<h3 id="orgbefd076"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org5162f72" class="outline-4">
|
||||
<h4 id="org5162f72"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org4026dc5" class="outline-4">
|
||||
<h4 id="org4026dc5"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orge81db7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76e4730" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3664,10 +3664,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e86797" class="outline-4">
|
||||
<h4 id="org9e86797"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org044b5ea" class="outline-4">
|
||||
<h4 id="org044b5ea"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org4e1a21c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org90ab758" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3825,8 +3825,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org986e2a0" class="outline-4">
|
||||
<h4 id="org986e2a0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf195503" class="outline-4">
|
||||
<h4 id="orgf195503"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3875,14 +3875,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe4d8e0" class="outline-3">
|
||||
<h3 id="orgbe4d8e0"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgf310bdc" class="outline-3">
|
||||
<h3 id="orgf310bdc"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-org46228f4" class="outline-4">
|
||||
<h4 id="org46228f4"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org53476e0" class="outline-4">
|
||||
<h4 id="org53476e0"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org934a077" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d0e725" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4150,10 +4150,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cc85ff" class="outline-4">
|
||||
<h4 id="org2cc85ff"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf761934" class="outline-4">
|
||||
<h4 id="orgf761934"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org766478a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2741c51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4312,8 +4312,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge7ba948" class="outline-4">
|
||||
<h4 id="orge7ba948"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org1d13f89" class="outline-4">
|
||||
<h4 id="org1d13f89"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4365,7 +4365,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org39a3a5e">-</a></li>
|
||||
<li><a href="#orgb03cc33">1. Data types</a>
|
||||
<li><a href="#org1434de7">-</a></li>
|
||||
<li><a href="#orge3f4c35">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org7f4ed21">1.1. Vector</a></li>
|
||||
<li><a href="#org7aa737c">1.2. Matrix</a></li>
|
||||
<li><a href="#org8e5b412">1.3. Tensor</a></li>
|
||||
<li><a href="#orge119e2a">1.4. Reshaping</a>
|
||||
<li><a href="#org5676e63">1.1. Vector</a></li>
|
||||
<li><a href="#org038abd9">1.2. Matrix</a></li>
|
||||
<li><a href="#org857949b">1.3. Tensor</a></li>
|
||||
<li><a href="#org1e98828">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orge48d2e2">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgcdcde97">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc51065b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc71d8d6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd2db42e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org40bd106">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf1f52af">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1be0923">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4c57083">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd953dbf">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd1d3d6e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org2883d68">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4af2d4c">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb349b9b">1.6. Set all elements</a>
|
||||
<li><a href="#org7b30529">1.5. Access macros</a></li>
|
||||
<li><a href="#orgf63248a">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org972c469">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7c2b190">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8b1abe2">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org50cd7c7">1.6.1. Vector</a></li>
|
||||
<li><a href="#org36cc8c5">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb7920d9">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5e8997">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgd2d43db">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgfb01d78">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgddfa03c">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb32016">2. Matrix operations</a>
|
||||
<li><a href="#orgc19fadd">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgc88c2e0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga03dde7">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org4946a8b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6d972eb">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org02a0799">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orge8ac340">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org08e8a58">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgb876d2a">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgefbf5b0">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga61f086">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org80408ad">2.5.1. C interface</a></li>
|
||||
<li><a href="#org2764696">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf895eb5">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org54de11f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org574c0ec">3. Utilities</a></li>
|
||||
<li><a href="#org305919e">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39a3a5e" class="outline-2">
|
||||
<h2 id="org39a3a5e">-</h2>
|
||||
<div class="outline-text-2" id="text-org39a3a5e">
|
||||
<div id="outline-container-org1434de7" class="outline-2">
|
||||
<h2 id="org1434de7">-</h2>
|
||||
<div class="outline-text-2" id="text-org1434de7">
|
||||
<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-orgb03cc33" class="outline-2">
|
||||
<h2 id="orgb03cc33"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orge3f4c35" class="outline-2">
|
||||
<h2 id="orge3f4c35"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7f4ed21" class="outline-3">
|
||||
<h3 id="org7f4ed21"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org5676e63" class="outline-3">
|
||||
<h3 id="org5676e63"><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-org7aa737c" class="outline-3">
|
||||
<h3 id="org7aa737c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org038abd9" class="outline-3">
|
||||
<h3 id="org038abd9"><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-org8e5b412" class="outline-3">
|
||||
<h3 id="org8e5b412"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org857949b" class="outline-3">
|
||||
<h3 id="org857949b"><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-orge119e2a" class="outline-3">
|
||||
<h3 id="orge119e2a"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org1e98828" class="outline-3">
|
||||
<h3 id="org1e98828"><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-orge48d2e2" class="outline-4">
|
||||
<h4 id="orge48d2e2"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf1f52af" class="outline-4">
|
||||
<h4 id="orgf1f52af"><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-orgcdcde97" class="outline-4">
|
||||
<h4 id="orgcdcde97"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org1be0923" class="outline-4">
|
||||
<h4 id="org1be0923"><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-orgc51065b" class="outline-4">
|
||||
<h4 id="orgc51065b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org4c57083" class="outline-4">
|
||||
<h4 id="org4c57083"><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-orgc71d8d6" class="outline-4">
|
||||
<h4 id="orgc71d8d6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgd953dbf" class="outline-4">
|
||||
<h4 id="orgd953dbf"><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-orgd2db42e" class="outline-4">
|
||||
<h4 id="orgd2db42e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgd1d3d6e" class="outline-4">
|
||||
<h4 id="orgd1d3d6e"><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-org40bd106" class="outline-4">
|
||||
<h4 id="org40bd106"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org2883d68" class="outline-4">
|
||||
<h4 id="org2883d68"><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-org4af2d4c" class="outline-3">
|
||||
<h3 id="org4af2d4c"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org7b30529" class="outline-3">
|
||||
<h3 id="org7b30529"><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-orgb349b9b" class="outline-3">
|
||||
<h3 id="orgb349b9b"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgf63248a" class="outline-3">
|
||||
<h3 id="orgf63248a"><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-org972c469" class="outline-4">
|
||||
<h4 id="org972c469"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org50cd7c7" class="outline-4">
|
||||
<h4 id="org50cd7c7"><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-org7c2b190" class="outline-4">
|
||||
<h4 id="org7c2b190"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org36cc8c5" class="outline-4">
|
||||
<h4 id="org36cc8c5"><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-org8b1abe2" class="outline-4">
|
||||
<h4 id="org8b1abe2"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgb7920d9" class="outline-4">
|
||||
<h4 id="orgb7920d9"><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-orgf5e8997" class="outline-3">
|
||||
<h3 id="orgf5e8997"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfb01d78" class="outline-3">
|
||||
<h3 id="orgfb01d78"><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-orgd2d43db" class="outline-3">
|
||||
<h3 id="orgd2d43db"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgddfa03c" class="outline-3">
|
||||
<h3 id="orgddfa03c"><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-orgfb32016" class="outline-2">
|
||||
<h2 id="orgfb32016"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgc19fadd" class="outline-2">
|
||||
<h2 id="orgc19fadd"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc88c2e0" class="outline-3">
|
||||
<h3 id="orgc88c2e0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orge8ac340" class="outline-3">
|
||||
<h3 id="orge8ac340"><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="org9fb65be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf977850" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga03dde7" class="outline-3">
|
||||
<h3 id="orga03dde7"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org08e8a58" class="outline-3">
|
||||
<h3 id="org08e8a58"><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="org96da318" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65d496c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4946a8b" class="outline-3">
|
||||
<h3 id="org4946a8b"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgb876d2a" class="outline-3">
|
||||
<h3 id="orgb876d2a"><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="org7723bac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14fa057" 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-org6d972eb" class="outline-3">
|
||||
<h3 id="org6d972eb"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgefbf5b0" class="outline-3">
|
||||
<h3 id="orgefbf5b0"><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="orga75f34a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd700458" 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-org02a0799" class="outline-3">
|
||||
<h3 id="org02a0799"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga61f086" class="outline-3">
|
||||
<h3 id="orga61f086"><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="orgc22ac41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3875c9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80408ad" class="outline-4">
|
||||
<h4 id="org80408ad"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org2764696" class="outline-4">
|
||||
<h4 id="org2764696"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf895eb5" class="outline-3">
|
||||
<h3 id="orgf895eb5"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org54de11f" class="outline-3">
|
||||
<h3 id="org54de11f"><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-org574c0ec" class="outline-2">
|
||||
<h2 id="org574c0ec"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org305919e" class="outline-2">
|
||||
<h2 id="org305919e"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org3aea2fe">1. Context handling</a>
|
||||
<li><a href="#org1d90b68">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org9fe3087">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf206821">1.2. Creation</a></li>
|
||||
<li><a href="#orge87a918">1.3. Locking</a></li>
|
||||
<li><a href="#org0df62cb">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8b488af">1.5. Destroy</a></li>
|
||||
<li><a href="#org366134c">1.1. Data structure</a></li>
|
||||
<li><a href="#org1d66a5b">1.2. Creation</a></li>
|
||||
<li><a href="#org22d6437">1.3. Locking</a></li>
|
||||
<li><a href="#orgac0210a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4f2fca2">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aea2fe" class="outline-2">
|
||||
<h2 id="org3aea2fe"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org1d90b68" class="outline-2">
|
||||
<h2 id="org1d90b68"><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="org47cc685"><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="org46c68ee"><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-org9fe3087" class="outline-3">
|
||||
<h3 id="org9fe3087"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org366134c" class="outline-3">
|
||||
<h3 id="org366134c"><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="#orgf206821"><code>qmckl_context_create</code></a> <a href="#org8b488af"><code>qmckl_context_destroy</code></a> and <a href="#org0df62cb"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org1d66a5b"><code>qmckl_context_create</code></a> <a href="#org4f2fca2"><code>qmckl_context_destroy</code></a> and <a href="#orgac0210a"><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-orgf206821" class="outline-3">
|
||||
<h3 id="orgf206821"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org1d66a5b" class="outline-3">
|
||||
<h3 id="org1d66a5b"><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-orge87a918" class="outline-3">
|
||||
<h3 id="orge87a918"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org22d6437" class="outline-3">
|
||||
<h3 id="org22d6437"><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-org0df62cb" class="outline-3">
|
||||
<h3 id="org0df62cb"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgac0210a" class="outline-3">
|
||||
<h3 id="orgac0210a"><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-org8b488af" class="outline-3">
|
||||
<h3 id="org8b488af"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org4f2fca2" class="outline-3">
|
||||
<h3 id="org4f2fca2"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#orgb815856">1. Context</a>
|
||||
<li><a href="#org6141f55">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org72a116c">1.1. Data structure</a></li>
|
||||
<li><a href="#org12796ce">1.2. Access functions</a></li>
|
||||
<li><a href="#org5a14413">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org185dee2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org48405c7">1.5. Test</a></li>
|
||||
<li><a href="#orge0289bc">1.1. Data structure</a></li>
|
||||
<li><a href="#org27491cd">1.2. Access functions</a></li>
|
||||
<li><a href="#org8683f86">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc8b375a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgcb5e54d">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fea7f0">2. Computation</a>
|
||||
<li><a href="#org013041d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org109d296">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgdb52db0">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgecb6ba5">2.1.1. Get</a></li>
|
||||
<li><a href="#org7673495">2.1.2. Provide</a></li>
|
||||
<li><a href="#org880ed39">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0dfb5d2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org14d3d4f">2.1.5. Test</a></li>
|
||||
<li><a href="#org5c345df">2.1.1. Get</a></li>
|
||||
<li><a href="#org5e5208e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8dbb324">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4a1da50">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org197ef9a">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d50a51">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga1c4406">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga7f4a71">2.2.1. Get</a></li>
|
||||
<li><a href="#org16c6e0f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org05bd425">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org10f76aa">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgfadab78">2.2.1. Get</a></li>
|
||||
<li><a href="#org08a2cea">2.2.2. Provide</a></li>
|
||||
<li><a href="#org65bce86">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge15b7c9">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-orgb815856" class="outline-2">
|
||||
<h2 id="orgb815856"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6141f55" class="outline-2">
|
||||
<h2 id="org6141f55"><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-org72a116c" class="outline-3">
|
||||
<h3 id="org72a116c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge0289bc" class="outline-3">
|
||||
<h3 id="orge0289bc"><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-org12796ce" class="outline-3">
|
||||
<h3 id="org12796ce"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org27491cd" class="outline-3">
|
||||
<h3 id="org27491cd"><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-org5a14413" class="outline-3">
|
||||
<h3 id="org5a14413"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8683f86" class="outline-3">
|
||||
<h3 id="org8683f86"><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-org185dee2" class="outline-3">
|
||||
<h3 id="org185dee2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgc8b375a" class="outline-3">
|
||||
<h3 id="orgc8b375a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org48405c7" class="outline-3">
|
||||
<h3 id="org48405c7"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgcb5e54d" class="outline-3">
|
||||
<h3 id="orgcb5e54d"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1fea7f0" class="outline-2">
|
||||
<h2 id="org1fea7f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org013041d" class="outline-2">
|
||||
<h2 id="org013041d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org109d296" class="outline-3">
|
||||
<h3 id="org109d296"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgdb52db0" class="outline-3">
|
||||
<h3 id="orgdb52db0"><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-orgecb6ba5" class="outline-4">
|
||||
<h4 id="orgecb6ba5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5c345df" class="outline-4">
|
||||
<h4 id="org5c345df"><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-org7673495" class="outline-4">
|
||||
<h4 id="org7673495"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5e5208e" class="outline-4">
|
||||
<h4 id="org5e5208e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org880ed39" class="outline-4">
|
||||
<h4 id="org880ed39"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8dbb324" class="outline-4">
|
||||
<h4 id="org8dbb324"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org1619b13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge41abf6" 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-org0dfb5d2" class="outline-4">
|
||||
<h4 id="org0dfb5d2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4a1da50" class="outline-4">
|
||||
<h4 id="org4a1da50"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org66f763c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ddba87" 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-org14d3d4f" class="outline-4">
|
||||
<h4 id="org14d3d4f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org197ef9a" class="outline-4">
|
||||
<h4 id="org197ef9a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d50a51" class="outline-3">
|
||||
<h3 id="org6d50a51"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga1c4406" class="outline-3">
|
||||
<h3 id="orga1c4406"><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-orga7f4a71" class="outline-4">
|
||||
<h4 id="orga7f4a71"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfadab78" class="outline-4">
|
||||
<h4 id="orgfadab78"><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-org16c6e0f" class="outline-4">
|
||||
<h4 id="org16c6e0f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org08a2cea" class="outline-4">
|
||||
<h4 id="org08a2cea"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05bd425" class="outline-4">
|
||||
<h4 id="org05bd425"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org65bce86" class="outline-4">
|
||||
<h4 id="org65bce86"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd47493e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4104b57" 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-org10f76aa" class="outline-4">
|
||||
<h4 id="org10f76aa"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge15b7c9" class="outline-4">
|
||||
<h4 id="orge15b7c9"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb0448eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a19858" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org59e2732">1. Squared distance</a>
|
||||
<li><a href="#org41f8173">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org96cb420">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org6228e64">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0b9d211">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgdbbb120">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org764a891">2. Distance</a>
|
||||
<li><a href="#orga045114">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org54f672e">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org2c1e87c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org49e7ad6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org36a46c0">2.1.2. C header</a></li>
|
||||
<li><a href="#org0d55667">2.1.3. Source</a></li>
|
||||
<li><a href="#org85478dc">2.1.4. Performance</a></li>
|
||||
<li><a href="#org54e33cb">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0d4b017">2.1.2. C header</a></li>
|
||||
<li><a href="#org4d36cdc">2.1.3. Source</a></li>
|
||||
<li><a href="#orgdbe5a5b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce94e3b">3. Rescaled Distance</a>
|
||||
<li><a href="#org543779f">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc118be">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org5131bbb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c88008">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org41a9c44">3.1.2. C header</a></li>
|
||||
<li><a href="#org24029c0">3.1.3. Source</a></li>
|
||||
<li><a href="#org6b6fcc2">3.1.4. Performance</a></li>
|
||||
<li><a href="#org3e8f632">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf68e976">3.1.2. C header</a></li>
|
||||
<li><a href="#org503b694">3.1.3. Source</a></li>
|
||||
<li><a href="#org801c4c4">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4a81f7">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org419aacf">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org175c4d9">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org3e88215">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59e2732" class="outline-2">
|
||||
<h2 id="org59e2732"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org41f8173" class="outline-2">
|
||||
<h2 id="org41f8173"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org96cb420" class="outline-3">
|
||||
<h3 id="org96cb420"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org6228e64" class="outline-3">
|
||||
<h3 id="org6228e64"><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="org788eebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98d6eba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b9d211" class="outline-4">
|
||||
<h4 id="org0b9d211"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgdbbb120" class="outline-4">
|
||||
<h4 id="orgdbbb120"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org764a891" class="outline-2">
|
||||
<h2 id="org764a891"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orga045114" class="outline-2">
|
||||
<h2 id="orga045114"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org54f672e" class="outline-3">
|
||||
<h3 id="org54f672e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org2c1e87c" class="outline-3">
|
||||
<h3 id="org2c1e87c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -712,7 +712,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orge502c34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3e2f2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e7ad6" class="outline-4">
|
||||
<h4 id="org49e7ad6"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org54e33cb" class="outline-4">
|
||||
<h4 id="org54e33cb"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36a46c0" class="outline-4">
|
||||
<h4 id="org36a46c0"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0d4b017" class="outline-4">
|
||||
<h4 id="org0d4b017"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d55667" class="outline-4">
|
||||
<h4 id="org0d55667"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4d36cdc" class="outline-4">
|
||||
<h4 id="org4d36cdc"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85478dc" class="outline-4">
|
||||
<h4 id="org85478dc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdbe5a5b" class="outline-4">
|
||||
<h4 id="orgdbe5a5b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce94e3b" class="outline-2">
|
||||
<h2 id="orgce94e3b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org543779f" class="outline-2">
|
||||
<h2 id="org543779f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfc118be" class="outline-3">
|
||||
<h3 id="orgfc118be"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org5131bbb" class="outline-3">
|
||||
<h3 id="org5131bbb"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1038,7 +1038,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org0403810" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb02d62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c88008" class="outline-4">
|
||||
<h4 id="org1c88008"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3e8f632" class="outline-4">
|
||||
<h4 id="org3e8f632"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41a9c44" class="outline-4">
|
||||
<h4 id="org41a9c44"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf68e976" class="outline-4">
|
||||
<h4 id="orgf68e976"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24029c0" class="outline-4">
|
||||
<h4 id="org24029c0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org503b694" class="outline-4">
|
||||
<h4 id="org503b694"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b6fcc2" class="outline-4">
|
||||
<h4 id="org6b6fcc2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org801c4c4" class="outline-4">
|
||||
<h4 id="org801c4c4"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb4a81f7" class="outline-2">
|
||||
<h2 id="orgb4a81f7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org419aacf" class="outline-2">
|
||||
<h2 id="org419aacf"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org175c4d9" class="outline-3">
|
||||
<h3 id="org175c4d9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org3e88215" class="outline-3">
|
||||
<h3 id="org3e88215"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1411,7 +1411,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org8323e2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc490938" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org40642e6">1. Context</a>
|
||||
<li><a href="#orgfc62ffc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org22c932c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgef68b6f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge5a3a77">1.3. Access functions</a>
|
||||
<li><a href="#org735ff6f">1.1. Data structure</a></li>
|
||||
<li><a href="#org80fb414">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org3984ad4">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgea6a4b6">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge81843b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orge4c6dea">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgb2e0bef">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org64973dc">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org392adb7">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91ae88f">1.4. Test</a></li>
|
||||
<li><a href="#org6170b18">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d2d947">2. Computation</a>
|
||||
<li><a href="#orgfd11777">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org366085f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgbe89ea4">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org420d05b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfb85c0a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org54198d3">2.1.3. Test</a></li>
|
||||
<li><a href="#org44adde0">2.1.1. Get</a></li>
|
||||
<li><a href="#org0da235f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org119f1f4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46bb064">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org6aae81b">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga08a897">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc17808b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9784fb0">2.2.3. Test</a></li>
|
||||
<li><a href="#org245dba4">2.2.1. Get</a></li>
|
||||
<li><a href="#org7381860">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9eb6c0d">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7573617">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org45e1447">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org20b9247">2.3.1. Get</a></li>
|
||||
<li><a href="#org14d6ba4">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf44ff75">2.3.3. Test</a></li>
|
||||
<li><a href="#org577482f">2.3.1. Get</a></li>
|
||||
<li><a href="#org7b22ebb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0c37ff0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32d4f7c">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org93e97d9">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6bfebfa">2.4.1. Get</a></li>
|
||||
<li><a href="#org0a96e85">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9664759">2.4.3. Test</a></li>
|
||||
<li><a href="#org4cec4b9">2.4.1. Get</a></li>
|
||||
<li><a href="#org4646ecc">2.4.2. Compute</a></li>
|
||||
<li><a href="#org03ae259">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f585a3">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgb0f8914">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40642e6" class="outline-2">
|
||||
<h2 id="org40642e6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfc62ffc" class="outline-2">
|
||||
<h2 id="orgfc62ffc"><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-org22c932c" class="outline-3">
|
||||
<h3 id="org22c932c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org735ff6f" class="outline-3">
|
||||
<h3 id="org735ff6f"><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-orgef68b6f" class="outline-3">
|
||||
<h3 id="orgef68b6f"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org80fb414" class="outline-3">
|
||||
<h3 id="org80fb414"><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-orge5a3a77" class="outline-3">
|
||||
<h3 id="orge5a3a77"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org3984ad4" class="outline-3">
|
||||
<h3 id="org3984ad4"><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-orgea6a4b6" class="outline-4">
|
||||
<h4 id="orgea6a4b6"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgb2e0bef" class="outline-4">
|
||||
<h4 id="orgb2e0bef"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge81843b" class="outline-4">
|
||||
<h4 id="orge81843b"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org64973dc" class="outline-4">
|
||||
<h4 id="org64973dc"><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-orge4c6dea" class="outline-4">
|
||||
<h4 id="orge4c6dea"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org392adb7" class="outline-4">
|
||||
<h4 id="org392adb7"><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-org91ae88f" class="outline-3">
|
||||
<h3 id="org91ae88f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6170b18" class="outline-3">
|
||||
<h3 id="org6170b18"><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-org2d2d947" class="outline-2">
|
||||
<h2 id="org2d2d947"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfd11777" class="outline-2">
|
||||
<h2 id="orgfd11777"><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-org366085f" class="outline-3">
|
||||
<h3 id="org366085f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgbe89ea4" class="outline-3">
|
||||
<h3 id="orgbe89ea4"><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-org420d05b" class="outline-4">
|
||||
<h4 id="org420d05b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org44adde0" class="outline-4">
|
||||
<h4 id="org44adde0"><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-orgfb85c0a" class="outline-4">
|
||||
<h4 id="orgfb85c0a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0da235f" class="outline-4">
|
||||
<h4 id="org0da235f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4b3196d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8633929" 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-org54198d3" class="outline-4">
|
||||
<h4 id="org54198d3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org119f1f4" class="outline-4">
|
||||
<h4 id="org119f1f4"><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-org46bb064" class="outline-3">
|
||||
<h3 id="org46bb064"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org6aae81b" class="outline-3">
|
||||
<h3 id="org6aae81b"><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-orga08a897" class="outline-4">
|
||||
<h4 id="orga08a897"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org245dba4" class="outline-4">
|
||||
<h4 id="org245dba4"><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-orgc17808b" class="outline-4">
|
||||
<h4 id="orgc17808b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7381860" class="outline-4">
|
||||
<h4 id="org7381860"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org4b8d536" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24ab563" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9784fb0" class="outline-4">
|
||||
<h4 id="org9784fb0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9eb6c0d" class="outline-4">
|
||||
<h4 id="org9eb6c0d"><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-org7573617" class="outline-3">
|
||||
<h3 id="org7573617"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org45e1447" class="outline-3">
|
||||
<h3 id="org45e1447"><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-org20b9247" class="outline-4">
|
||||
<h4 id="org20b9247"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org577482f" class="outline-4">
|
||||
<h4 id="org577482f"><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-org14d6ba4" class="outline-4">
|
||||
<h4 id="org14d6ba4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org7b22ebb" class="outline-4">
|
||||
<h4 id="org7b22ebb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org5d8832d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org331a00a" 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-orgf44ff75" class="outline-4">
|
||||
<h4 id="orgf44ff75"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0c37ff0" class="outline-4">
|
||||
<h4 id="org0c37ff0"><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-org32d4f7c" class="outline-3">
|
||||
<h3 id="org32d4f7c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org93e97d9" class="outline-3">
|
||||
<h3 id="org93e97d9"><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-org6bfebfa" class="outline-4">
|
||||
<h4 id="org6bfebfa"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4cec4b9" class="outline-4">
|
||||
<h4 id="org4cec4b9"><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-org0a96e85" class="outline-4">
|
||||
<h4 id="org0a96e85"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org4646ecc" class="outline-4">
|
||||
<h4 id="org4646ecc"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgd84b5e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc59c5a5" 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-org9664759" class="outline-4">
|
||||
<h4 id="org9664759"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org03ae259" class="outline-4">
|
||||
<h4 id="org03ae259"><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-org1f585a3" class="outline-3">
|
||||
<h3 id="org1f585a3"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgb0f8914" class="outline-3">
|
||||
<h3 id="orgb0f8914"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org8dada9f">-</a></li>
|
||||
<li><a href="#org4a11ec3">1. Decoding errors</a></li>
|
||||
<li><a href="#org8954e4a">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd8875de">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga41a0e1">4. Get the error</a></li>
|
||||
<li><a href="#orga0e1cf1">5. Failing</a></li>
|
||||
<li><a href="#orgbdf7707">6. Last error</a>
|
||||
<li><a href="#org2fb5ee4">-</a></li>
|
||||
<li><a href="#org5b049d6">1. Decoding errors</a></li>
|
||||
<li><a href="#orge4447fe">2. Data structure in context</a></li>
|
||||
<li><a href="#org6556cd8">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orged7f4ca">4. Get the error</a></li>
|
||||
<li><a href="#orgab77aab">5. Failing</a></li>
|
||||
<li><a href="#org2f9bf00">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org46f0d9e">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org532f9b8">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5c532f">7. Helper functions for debugging</a>
|
||||
<li><a href="#org917439f">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org55e0e01">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgdcd50bc">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dada9f" class="outline-2">
|
||||
<h2 id="org8dada9f">-</h2>
|
||||
<div class="outline-text-2" id="text-org8dada9f">
|
||||
<div id="outline-container-org2fb5ee4" class="outline-2">
|
||||
<h2 id="org2fb5ee4">-</h2>
|
||||
<div class="outline-text-2" id="text-org2fb5ee4">
|
||||
<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="org08ab998"><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="org336a269"><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="orgf3cb5ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82ec397" 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-org4a11ec3" class="outline-2">
|
||||
<h2 id="org4a11ec3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org5b049d6" class="outline-2">
|
||||
<h2 id="org5b049d6"><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-org8954e4a" class="outline-2">
|
||||
<h2 id="org8954e4a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge4447fe" class="outline-2">
|
||||
<h2 id="orge4447fe"><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-orgd8875de" class="outline-2">
|
||||
<h2 id="orgd8875de"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org6556cd8" class="outline-2">
|
||||
<h2 id="org6556cd8"><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-orga41a0e1" class="outline-2">
|
||||
<h2 id="orga41a0e1"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orged7f4ca" class="outline-2">
|
||||
<h2 id="orged7f4ca"><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-orga0e1cf1" class="outline-2">
|
||||
<h2 id="orga0e1cf1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgab77aab" class="outline-2">
|
||||
<h2 id="orgab77aab"><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-orgbdf7707" class="outline-2">
|
||||
<h2 id="orgbdf7707"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org2f9bf00" class="outline-2">
|
||||
<h2 id="org2f9bf00"><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-org46f0d9e" class="outline-3">
|
||||
<h3 id="org46f0d9e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org532f9b8" class="outline-3">
|
||||
<h3 id="org532f9b8"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5c532f" class="outline-2">
|
||||
<h2 id="orgf5c532f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org917439f" class="outline-2">
|
||||
<h2 id="org917439f"><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-org55e0e01" class="outline-3">
|
||||
<h3 id="org55e0e01"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgdcd50bc" class="outline-3">
|
||||
<h3 id="orgdcd50bc"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org43c8097">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgf228473">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgaddff59">1.1. Python</a></li>
|
||||
<li><a href="#orgcaf4245">1.2. C</a></li>
|
||||
<li><a href="#org83d4200">1.3. Fortran</a></li>
|
||||
<li><a href="#org7ff756a">1.1. Python</a></li>
|
||||
<li><a href="#org979bc3a">1.2. C</a></li>
|
||||
<li><a href="#org535deec">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbcd52d5">2. Fortran</a>
|
||||
<li><a href="#org2c0fddb">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgdefb1a7">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgba0b950">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org283e5c7">2.1. Checking errors</a></li>
|
||||
<li><a href="#org4696e6a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43c8097" class="outline-2">
|
||||
<h2 id="org43c8097"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgf228473" class="outline-2">
|
||||
<h2 id="orgf228473"><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-orgaddff59" class="outline-3">
|
||||
<h3 id="orgaddff59"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org7ff756a" class="outline-3">
|
||||
<h3 id="org7ff756a"><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-orgcaf4245" class="outline-3">
|
||||
<h3 id="orgcaf4245"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org979bc3a" class="outline-3">
|
||||
<h3 id="org979bc3a"><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-org83d4200" class="outline-3">
|
||||
<h3 id="org83d4200"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org535deec" class="outline-3">
|
||||
<h3 id="org535deec"><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-orgbcd52d5" class="outline-2">
|
||||
<h2 id="orgbcd52d5"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org2c0fddb" class="outline-2">
|
||||
<h2 id="org2c0fddb"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdefb1a7" class="outline-3">
|
||||
<h3 id="orgdefb1a7"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org283e5c7" class="outline-3">
|
||||
<h3 id="org283e5c7"><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="org0594e32"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgfe225b5"><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-orgba0b950" class="outline-3">
|
||||
<h3 id="orgba0b950"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org4696e6a" class="outline-3">
|
||||
<h3 id="org4696e6a"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:56 -->
|
||||
<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="#org6785fb6">1. Context</a>
|
||||
<li><a href="#org0b1b282">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0910708">1.1. Data structure</a></li>
|
||||
<li><a href="#org10de339">1.2. Access functions</a></li>
|
||||
<li><a href="#org2e5384a">1.1. Data structure</a></li>
|
||||
<li><a href="#org0f98a79">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaae9041">2. Computation</a>
|
||||
<li><a href="#org0e37c94">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1ca407b">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgd6373f2">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbadee36">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc2aa26e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org93b9006">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org2f0800d">2.1.4. Test</a></li>
|
||||
<li><a href="#org535bd09">2.1.1. Get</a></li>
|
||||
<li><a href="#orgee5dc7e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org774ea24">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org234ef7e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6533b8e">2.2. Potential energy</a>
|
||||
<li><a href="#org3fa819d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2c12111">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaf1be49">2.2.2. Provide</a></li>
|
||||
<li><a href="#org763101b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9d1043e">2.2.4. Test</a></li>
|
||||
<li><a href="#org2466275">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf70a880">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3409be2">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgea30933">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95f8b3f">2.3. Local energy</a>
|
||||
<li><a href="#org80176a3">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6b6d172">2.3.1. Get</a></li>
|
||||
<li><a href="#org7a0968f">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc5539f1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgcd239e8">2.3.4. Test</a></li>
|
||||
<li><a href="#orgbc76951">2.3.1. Get</a></li>
|
||||
<li><a href="#org4e950e7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7d849cc">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdf7bbd4">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c54763">2.4. Drift vector</a>
|
||||
<li><a href="#orgfa61bbe">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org2fc6a07">2.4.1. Get</a></li>
|
||||
<li><a href="#orga8d5317">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4ae2eae">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgaf71cfb">2.4.4. Test</a></li>
|
||||
<li><a href="#org85c9514">2.4.1. Get</a></li>
|
||||
<li><a href="#org5758df2">2.4.2. Provide</a></li>
|
||||
<li><a href="#org63f9952">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf03eb39">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-org6785fb6" class="outline-2">
|
||||
<h2 id="org6785fb6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0b1b282" class="outline-2">
|
||||
<h2 id="org0b1b282"><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-org0910708" class="outline-3">
|
||||
<h3 id="org0910708"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2e5384a" class="outline-3">
|
||||
<h3 id="org2e5384a"><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-org10de339" class="outline-3">
|
||||
<h3 id="org10de339"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0f98a79" class="outline-3">
|
||||
<h3 id="org0f98a79"><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-orgaae9041" class="outline-2">
|
||||
<h2 id="orgaae9041"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0e37c94" class="outline-2">
|
||||
<h2 id="org0e37c94"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1ca407b" class="outline-3">
|
||||
<h3 id="org1ca407b"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgd6373f2" class="outline-3">
|
||||
<h3 id="orgd6373f2"><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-orgbadee36" class="outline-4">
|
||||
<h4 id="orgbadee36"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org535bd09" class="outline-4">
|
||||
<h4 id="org535bd09"><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-orgc2aa26e" class="outline-4">
|
||||
<h4 id="orgc2aa26e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgee5dc7e" class="outline-4">
|
||||
<h4 id="orgee5dc7e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93b9006" class="outline-4">
|
||||
<h4 id="org93b9006"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org774ea24" class="outline-4">
|
||||
<h4 id="org774ea24"><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="org4efc821" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef8294a" 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-org2f0800d" class="outline-4">
|
||||
<h4 id="org2f0800d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org234ef7e" class="outline-4">
|
||||
<h4 id="org234ef7e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6533b8e" class="outline-3">
|
||||
<h3 id="org6533b8e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org3fa819d" class="outline-3">
|
||||
<h3 id="org3fa819d"><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-org2c12111" class="outline-4">
|
||||
<h4 id="org2c12111"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2466275" class="outline-4">
|
||||
<h4 id="org2466275"><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-orgaf1be49" class="outline-4">
|
||||
<h4 id="orgaf1be49"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf70a880" class="outline-4">
|
||||
<h4 id="orgf70a880"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org763101b" class="outline-4">
|
||||
<h4 id="org763101b"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org3409be2" class="outline-4">
|
||||
<h4 id="org3409be2"><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="orgbc1166a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e7a28c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d1043e" class="outline-4">
|
||||
<h4 id="org9d1043e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgea30933" class="outline-4">
|
||||
<h4 id="orgea30933"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org95f8b3f" class="outline-3">
|
||||
<h3 id="org95f8b3f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org80176a3" class="outline-3">
|
||||
<h3 id="org80176a3"><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-org6b6d172" class="outline-4">
|
||||
<h4 id="org6b6d172"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc76951" class="outline-4">
|
||||
<h4 id="orgbc76951"><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-org7a0968f" class="outline-4">
|
||||
<h4 id="org7a0968f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org4e950e7" class="outline-4">
|
||||
<h4 id="org4e950e7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5539f1" class="outline-4">
|
||||
<h4 id="orgc5539f1"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org7d849cc" class="outline-4">
|
||||
<h4 id="org7d849cc"><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="org1661e6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4dd3fd1" 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-orgcd239e8" class="outline-4">
|
||||
<h4 id="orgcd239e8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgdf7bbd4" class="outline-4">
|
||||
<h4 id="orgdf7bbd4"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7c54763" class="outline-3">
|
||||
<h3 id="org7c54763"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgfa61bbe" class="outline-3">
|
||||
<h3 id="orgfa61bbe"><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-org2fc6a07" class="outline-4">
|
||||
<h4 id="org2fc6a07"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org85c9514" class="outline-4">
|
||||
<h4 id="org85c9514"><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-orga8d5317" class="outline-4">
|
||||
<h4 id="orga8d5317"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org5758df2" class="outline-4">
|
||||
<h4 id="org5758df2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ae2eae" class="outline-4">
|
||||
<h4 id="org4ae2eae"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org63f9952" class="outline-4">
|
||||
<h4 id="org63f9952"><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="orgcdc6931" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2ff2c1" 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-orgaf71cfb" class="outline-4">
|
||||
<h4 id="orgaf71cfb"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgf03eb39" class="outline-4">
|
||||
<h4 id="orgf03eb39"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org612b560">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6ded438">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga56e945">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2e3294f">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgfd50e66">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8b2325f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org42e9687">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orga4ce4ca">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org612b560" class="outline-2">
|
||||
<h2 id="org612b560"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgfd50e66" class="outline-2">
|
||||
<h2 id="orgfd50e66"><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-org6ded438" class="outline-2">
|
||||
<h2 id="org6ded438"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org8b2325f" class="outline-2">
|
||||
<h2 id="org8b2325f"><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-orga56e945" class="outline-2">
|
||||
<h2 id="orga56e945"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org42e9687" class="outline-2">
|
||||
<h2 id="org42e9687"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2e3294f" class="outline-2">
|
||||
<h2 id="org2e3294f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orga4ce4ca" class="outline-2">
|
||||
<h2 id="orga4ce4ca"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
224
qmckl_mo.html
224
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb66a1f5">1. Context</a>
|
||||
<li><a href="#org5b5e12d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6581e65">1.1. Data structure</a></li>
|
||||
<li><a href="#org14ebf93">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org01d3390">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgdcb2127">1.4. Access functions</a>
|
||||
<li><a href="#orgeb8295c">1.1. Data structure</a></li>
|
||||
<li><a href="#org69bc423">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2ab12a9">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org7f4c160">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf64fc9b">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org00c6c9d">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6034502">1.5. Update</a>
|
||||
<li><a href="#org3d96084">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgf712615">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org91e3003">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c4aad2">2. Computation</a>
|
||||
<li><a href="#orgd6fe806">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6cac2d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org1b20590">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org38311dd">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org0d88b91">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org7a983e8">2.2.1. Get</a></li>
|
||||
<li><a href="#org7baa9af">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9baad09">2.2.3. Compute</a></li>
|
||||
<li><a href="#org5083261">2.2.4. HPC version</a>
|
||||
<li><a href="#orge1790df">2.2.1. Get</a></li>
|
||||
<li><a href="#org6ec6435">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6f6085f">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd23e380">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orgc022af7">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org5fbc841">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org0b10c44">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org8fe2e30">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacb405a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org50cce51">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9e3bb65">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc0d3528">2.3.2. Provide</a></li>
|
||||
<li><a href="#org01fecde">2.3.3. Compute</a></li>
|
||||
<li><a href="#orga49ae4f">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd584d34">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgbd9168b">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48746fe">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org00421ae">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org652f9ac">2.4.1. Compute</a></li>
|
||||
<li><a href="#org542bc7e">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgda1b6a1">2.4.1. Compute</a></li>
|
||||
<li><a href="#org7b07087">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d2b029">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orge4da332">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org585b28e">2.5.1. Compute</a></li>
|
||||
<li><a href="#org2c553a6">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgee68e33">2.5.1. Compute</a></li>
|
||||
<li><a href="#org29080a2">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org524cbc2">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org9d4bd48">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org723b302">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org61117d5">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa4689a">2.7. Test</a></li>
|
||||
<li><a href="#org3816016">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb66a1f5" class="outline-2">
|
||||
<h2 id="orgb66a1f5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5b5e12d" class="outline-2">
|
||||
<h2 id="org5b5e12d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6581e65" class="outline-3">
|
||||
<h3 id="org6581e65"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgeb8295c" class="outline-3">
|
||||
<h3 id="orgeb8295c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14ebf93" class="outline-3">
|
||||
<h3 id="org14ebf93"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org69bc423" class="outline-3">
|
||||
<h3 id="org69bc423"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01d3390" class="outline-3">
|
||||
<h3 id="org01d3390"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org2ab12a9" class="outline-3">
|
||||
<h3 id="org2ab12a9"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcb2127" class="outline-3">
|
||||
<h3 id="orgdcb2127"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org7f4c160" class="outline-3">
|
||||
<h3 id="org7f4c160"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf64fc9b" class="outline-4">
|
||||
<h4 id="orgf64fc9b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org00c6c9d" class="outline-4">
|
||||
<h4 id="org00c6c9d"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6034502" class="outline-3">
|
||||
<h3 id="org6034502"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org3d96084" class="outline-3">
|
||||
<h3 id="org3d96084"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf712615" class="outline-4">
|
||||
<h4 id="orgf712615"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org91e3003" class="outline-4">
|
||||
<h4 id="org91e3003"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c4aad2" class="outline-2">
|
||||
<h2 id="org6c4aad2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd6fe806" class="outline-2">
|
||||
<h2 id="orgd6fe806"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf6cac2d" class="outline-3">
|
||||
<h3 id="orgf6cac2d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org38311dd" class="outline-3">
|
||||
<h3 id="org38311dd"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1b20590" class="outline-3">
|
||||
<h3 id="org1b20590"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org0d88b91" class="outline-3">
|
||||
<h3 id="org0d88b91"><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-org7a983e8" class="outline-4">
|
||||
<h4 id="org7a983e8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge1790df" class="outline-4">
|
||||
<h4 id="orge1790df"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7baa9af" class="outline-4">
|
||||
<h4 id="org7baa9af"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6ec6435" class="outline-4">
|
||||
<h4 id="org6ec6435"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9baad09" class="outline-4">
|
||||
<h4 id="org9baad09"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org6f6085f" class="outline-4">
|
||||
<h4 id="org6f6085f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8ef2d2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74b3aa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5083261" class="outline-4">
|
||||
<h4 id="org5083261"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd23e380" class="outline-4">
|
||||
<h4 id="orgd23e380"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc022af7" class="outline-5">
|
||||
<h5 id="orgc022af7"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org0b10c44" class="outline-5">
|
||||
<h5 id="org0b10c44"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fbc841" class="outline-5">
|
||||
<h5 id="org5fbc841"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org8fe2e30" class="outline-5">
|
||||
<h5 id="org8fe2e30"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb405a" class="outline-3">
|
||||
<h3 id="orgacb405a"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org50cce51" class="outline-3">
|
||||
<h3 id="org50cce51"><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-org9e3bb65" class="outline-4">
|
||||
<h4 id="org9e3bb65"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga49ae4f" class="outline-4">
|
||||
<h4 id="orga49ae4f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d3528" class="outline-4">
|
||||
<h4 id="orgc0d3528"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd584d34" class="outline-4">
|
||||
<h4 id="orgd584d34"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01fecde" class="outline-4">
|
||||
<h4 id="org01fecde"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgbd9168b" class="outline-4">
|
||||
<h4 id="orgbd9168b"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org14d481d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e460b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1423,12 +1423,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
! <span style="color: #b22222;">print *, 'coucou'</span>
|
||||
! <span style="color: #b22222;">info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num, 1.d0, &</span>
|
||||
! <span style="color: #b22222;">coefficient_t, int(size(coefficient_t,1),8), &</span>
|
||||
! <span style="color: #b22222;">ao_vgl, int(size(ao_vgl,1),8), 0.d0, &</span>
|
||||
! <span style="color: #b22222;">mo_vgl, int(size(mo_vgl,1),8))</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_doc_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
@ -1479,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48746fe" class="outline-3">
|
||||
<h3 id="org48746fe"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org00421ae" class="outline-3">
|
||||
<h3 id="org00421ae"><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-org652f9ac" class="outline-4">
|
||||
<h4 id="org652f9ac"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgda1b6a1" class="outline-4">
|
||||
<h4 id="orgda1b6a1"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org80af0af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5bbe3ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1725,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org542bc7e" class="outline-4">
|
||||
<h4 id="org542bc7e"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7b07087" class="outline-4">
|
||||
<h4 id="org7b07087"><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
|
||||
@ -1864,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d2b029" class="outline-3">
|
||||
<h3 id="org1d2b029"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orge4da332" class="outline-3">
|
||||
<h3 id="orge4da332"><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-org585b28e" class="outline-4">
|
||||
<h4 id="org585b28e"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgee68e33" class="outline-4">
|
||||
<h4 id="orgee68e33"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org819bd21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda38fa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2029,9 +2023,9 @@ IVDEP
|
||||
! <span style="color: #b22222;">Initial contribution of the MO</span>
|
||||
mo_vgl(:,:,j) = 0.d0
|
||||
<span style="color: #a020f0;">do</span> k=1,ao_num
|
||||
<span style="color: #a020f0;">if</span> (ao_vgl(k,1,j) == 0.d0) <span style="color: #a020f0;">cycle</span>
|
||||
<span style="color: #a020f0;">if</span> (ao_vgl(k,1,j) /= 0.d0) <span style="color: #a020f0;">then</span>
|
||||
inucl = ao_nucl(k)+1
|
||||
<span style="color: #a020f0;">if</span> ( (en_distance(inucl,j) < r_cusp(inucl)) <span style="color: #a020f0;">.and.</span> (ao_ang_mom(k) == 0) ) <span style="color: #a020f0;">cycle</span>
|
||||
<span style="color: #a020f0;">if</span> ( (en_distance(inucl,j) > r_cusp(inucl)) <span style="color: #a020f0;">.or.</span> (ao_ang_mom(k) > 0) ) <span style="color: #a020f0;">then</span>
|
||||
c1 = ao_vgl(k,1,j)
|
||||
c2 = ao_vgl(k,2,j)
|
||||
c3 = ao_vgl(k,3,j)
|
||||
@ -2044,21 +2038,24 @@ IVDEP
|
||||
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
|
||||
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
! <span style="color: #b22222;">Cusp adjustment</span>
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
r = en_distance(inucl,j)
|
||||
<span style="color: #a020f0;">if</span> (r > r_cusp(inucl)) <span style="color: #a020f0;">cycle</span>
|
||||
<span style="color: #a020f0;">if</span> (r < r_cusp(inucl)) <span style="color: #a020f0;">then</span>
|
||||
|
||||
r_vec(1:3) = point_coord(j,1:3) - nucl_coord(inucl,1:3)
|
||||
r_inv = 1.d0/r
|
||||
|
||||
|
||||
<span style="color: #a020f0;">do</span> i=1,mo_num
|
||||
mo_vgl(i,1,j) = mo_vgl(i,1,j) + <span style="color: #a020f0;">&</span>
|
||||
cusp_param(i,1,inucl) + r*(cusp_param(i,2,inucl) + r*( <span style="color: #a020f0;">&</span>
|
||||
cusp_param(i,3,inucl) + r* cusp_param(i,4,inucl) ))
|
||||
cusp_param(i,1,inucl) + r*( <span style="color: #a020f0;">&</span>
|
||||
cusp_param(i,2,inucl) + r*( <span style="color: #a020f0;">&</span>
|
||||
cusp_param(i,3,inucl) + r*( <span style="color: #a020f0;">&</span>
|
||||
cusp_param(i,4,inucl) )))
|
||||
|
||||
c1 = r_inv * cusp_param(i,2,inucl) + 2.d0*cusp_param(i,3,inucl) + <span style="color: #a020f0;">&</span>
|
||||
r * 3.d0 * cusp_param(i,4,inucl)
|
||||
@ -2072,8 +2069,9 @@ IVDEP
|
||||
6.d0*cusp_param(i,3,inucl) + <span style="color: #a020f0;">&</span>
|
||||
12.d0*cusp_param(i,4,inucl)*r
|
||||
|
||||
<span style="color: #a020f0;">enddo</span>
|
||||
<span style="color: #a020f0;">enddo</span> ! <span style="color: #b22222;">inucl</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
<span style="color: #a020f0;">end do</span> ! <span style="color: #b22222;">inucl</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
@ -2167,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c553a6" class="outline-4">
|
||||
<h4 id="org2c553a6"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org29080a2" class="outline-4">
|
||||
<h4 id="org29080a2"><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
|
||||
@ -2328,17 +2326,17 @@ IVDEP
|
||||
|
||||
// <span style="color: #b22222;">TODO</span>
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">inucl</span>=0 ; inucl<nucl_num ; ++inucl) {
|
||||
<span style="color: #a020f0;">if</span> (ria[inucl] < r_cusp[inucl]) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r</span> = ria[inucl];
|
||||
<span style="color: #a020f0;">if</span> (r < r_cusp[inucl]) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r_vec</span>[3] = {
|
||||
qmckl_mat(point_coord,ipoint,0) - qmckl_mat(nucl_coord,inucl,0),
|
||||
qmckl_mat(point_coord,ipoint,1) - qmckl_mat(nucl_coord,inucl,1),
|
||||
qmckl_mat(point_coord,ipoint,2) - qmckl_mat(nucl_coord,inucl,2) };
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r_inv</span> = 1./r;
|
||||
|
||||
IVDEP
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] = vgl1[i] + qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||
vgl1[i] = vgl1[i] +
|
||||
qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,3,inucl) )));
|
||||
@ -2367,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org524cbc2" class="outline-3">
|
||||
<h3 id="org524cbc2"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org9d4bd48" class="outline-3">
|
||||
<h3 id="org9d4bd48"><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
|
||||
@ -2385,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org723b302" class="outline-4">
|
||||
<h4 id="org723b302"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org61117d5" class="outline-4">
|
||||
<h4 id="org61117d5"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa4689a" class="outline-3">
|
||||
<h3 id="orgaa4689a"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org3816016" class="outline-3">
|
||||
<h3 id="org3816016"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org2420286">1. Context</a>
|
||||
<li><a href="#orgb9b7db6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org22f3319">1.1. Data structure</a></li>
|
||||
<li><a href="#org3ec6a37">1.2. Access functions</a></li>
|
||||
<li><a href="#org5bbb3e6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6e0ecbe">1.4. Test</a></li>
|
||||
<li><a href="#org14861a8">1.1. Data structure</a></li>
|
||||
<li><a href="#org4deb15b">1.2. Access functions</a></li>
|
||||
<li><a href="#org1883fcb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd2bbbbf">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfd3ce75">2. Computation</a>
|
||||
<li><a href="#org78c1824">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org48615f7">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org0f54260">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4c17f9">2.1.1. Get</a></li>
|
||||
<li><a href="#org2bebc56">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3a4db0f">2.1.3. Test</a></li>
|
||||
<li><a href="#org948073d">2.1.1. Get</a></li>
|
||||
<li><a href="#org91c7ff6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc01868e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b2ec33">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5585b56">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2cfd8f">2.2.1. Get</a></li>
|
||||
<li><a href="#org5fcca9c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0f0c340">2.2.3. Test</a></li>
|
||||
<li><a href="#orga16453c">2.2.1. Get</a></li>
|
||||
<li><a href="#orge20976d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org53f03f4">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-org2420286" class="outline-2">
|
||||
<h2 id="org2420286"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb9b7db6" class="outline-2">
|
||||
<h2 id="orgb9b7db6"><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-org22f3319" class="outline-3">
|
||||
<h3 id="org22f3319"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org14861a8" class="outline-3">
|
||||
<h3 id="org14861a8"><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-org3ec6a37" class="outline-3">
|
||||
<h3 id="org3ec6a37"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4deb15b" class="outline-3">
|
||||
<h3 id="org4deb15b"><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-org5bbb3e6" class="outline-3">
|
||||
<h3 id="org5bbb3e6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1883fcb" class="outline-3">
|
||||
<h3 id="org1883fcb"><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-org6e0ecbe" class="outline-3">
|
||||
<h3 id="org6e0ecbe"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd2bbbbf" class="outline-3">
|
||||
<h3 id="orgd2bbbbf"><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-orgfd3ce75" class="outline-2">
|
||||
<h2 id="orgfd3ce75"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org78c1824" class="outline-2">
|
||||
<h2 id="org78c1824"><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-org48615f7" class="outline-3">
|
||||
<h3 id="org48615f7"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org0f54260" class="outline-3">
|
||||
<h3 id="org0f54260"><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-orgb4c17f9" class="outline-4">
|
||||
<h4 id="orgb4c17f9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org948073d" class="outline-4">
|
||||
<h4 id="org948073d"><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-org2bebc56" class="outline-4">
|
||||
<h4 id="org2bebc56"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org91c7ff6" class="outline-4">
|
||||
<h4 id="org91c7ff6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org30028b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb14ef86" 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-org3a4db0f" class="outline-4">
|
||||
<h4 id="org3a4db0f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc01868e" class="outline-4">
|
||||
<h4 id="orgc01868e"><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-org7b2ec33" class="outline-3">
|
||||
<h3 id="org7b2ec33"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5585b56" class="outline-3">
|
||||
<h3 id="org5585b56"><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-orgd2cfd8f" class="outline-4">
|
||||
<h4 id="orgd2cfd8f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga16453c" class="outline-4">
|
||||
<h4 id="orga16453c"><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-org5fcca9c" class="outline-4">
|
||||
<h4 id="org5fcca9c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge20976d" class="outline-4">
|
||||
<h4 id="orge20976d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org632cc4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c5afc1" 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-org0f0c340" class="outline-4">
|
||||
<h4 id="org0f0c340"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org53f03f4" class="outline-4">
|
||||
<h4 id="org53f03f4"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7941a7e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb0d99e3">2. Precision</a></li>
|
||||
<li><a href="#org625ad2c">3. Range</a></li>
|
||||
<li><a href="#org9ca9f4b">4. Helper functions</a>
|
||||
<li><a href="#org6dc4c21">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9ccfce5">2. Precision</a></li>
|
||||
<li><a href="#orge3baf56">3. Range</a></li>
|
||||
<li><a href="#orgaecc549">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org65a87da">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc8a4bc6">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org8481318">4.1. Epsilon</a></li>
|
||||
<li><a href="#org1b092d5">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b46dcb">5. Approximate functions</a>
|
||||
<li><a href="#orgcf44399">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd962e17">5.1. Exponential</a></li>
|
||||
<li><a href="#orgbd1af10">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org7941a7e" class="outline-2">
|
||||
<h2 id="org7941a7e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org6dc4c21" class="outline-2">
|
||||
<h2 id="org6dc4c21"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgeccc12d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85e8a71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0d99e3" class="outline-2">
|
||||
<h2 id="orgb0d99e3"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org9ccfce5" class="outline-2">
|
||||
<h2 id="org9ccfce5"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org625ad2c" class="outline-2">
|
||||
<h2 id="org625ad2c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orge3baf56" class="outline-2">
|
||||
<h2 id="orge3baf56"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9ca9f4b" class="outline-2">
|
||||
<h2 id="org9ca9f4b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgaecc549" class="outline-2">
|
||||
<h2 id="orgaecc549"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org65a87da" class="outline-3">
|
||||
<h3 id="org65a87da"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org8481318" class="outline-3">
|
||||
<h3 id="org8481318"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc8a4bc6" class="outline-3">
|
||||
<h3 id="orgc8a4bc6"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org1b092d5" class="outline-3">
|
||||
<h3 id="org1b092d5"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b46dcb" class="outline-2">
|
||||
<h2 id="org3b46dcb"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgcf44399" class="outline-2">
|
||||
<h2 id="orgcf44399"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgd962e17" class="outline-3">
|
||||
<h3 id="orgd962e17"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgbd1af10" class="outline-3">
|
||||
<h3 id="orgbd1af10"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#org679a2dc">1. Context</a>
|
||||
<li><a href="#orgdfb1271">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org16ec92e">1.1. Data structure</a></li>
|
||||
<li><a href="#org4db9a80">1.2. Access functions</a>
|
||||
<li><a href="#org952e785">1.1. Data structure</a></li>
|
||||
<li><a href="#org24224e4">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org22e552a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga491bdf">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org3ca9c00">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org875df9d">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd17ae6c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9036d8a">1.4. Test</a></li>
|
||||
<li><a href="#org3f48068">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4bf8c6a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org679a2dc" class="outline-2">
|
||||
<h2 id="org679a2dc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdfb1271" class="outline-2">
|
||||
<h2 id="orgdfb1271"><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-org16ec92e" class="outline-3">
|
||||
<h3 id="org16ec92e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org952e785" class="outline-3">
|
||||
<h3 id="org952e785"><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-org4db9a80" class="outline-3">
|
||||
<h3 id="org4db9a80"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org24224e4" class="outline-3">
|
||||
<h3 id="org24224e4"><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-org22e552a" class="outline-4">
|
||||
<h4 id="org22e552a"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org3ca9c00" class="outline-4">
|
||||
<h4 id="org3ca9c00"><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-orga491bdf" class="outline-4">
|
||||
<h4 id="orga491bdf"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org875df9d" class="outline-4">
|
||||
<h4 id="org875df9d"><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-orgd17ae6c" class="outline-3">
|
||||
<h3 id="orgd17ae6c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3f48068" class="outline-3">
|
||||
<h3 id="org3f48068"><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-org9036d8a" class="outline-3">
|
||||
<h3 id="org9036d8a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4bf8c6a" class="outline-3">
|
||||
<h3 id="org4bf8c6a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:56 -->
|
||||
<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="#org20c2c70">1. Headers</a></li>
|
||||
<li><a href="#org8b737dd">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org7b127ab">1. Headers</a></li>
|
||||
<li><a href="#orgcae8d82">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd640375">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org24a738a">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org39f4b77">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org65965a6">2.1.2. API</a></li>
|
||||
<li><a href="#org8cb4b61">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf4c54ee">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org59dc128">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orged3e24c">2.1.2. API</a></li>
|
||||
<li><a href="#org43d5408">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org1dd090a">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd702c70">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge8d9557">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c2907f">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9208a3c">2.1.6. C sources</a></li>
|
||||
<li><a href="#org4fa925d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3330239">2.1.8. Performance</a></li>
|
||||
<li><a href="#org5393589">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgc707372">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd2cf5c1">2.1.6. C sources</a></li>
|
||||
<li><a href="#orga00bbb3">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfe30623">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgc76104d">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb79617b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgf56fb0f">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org6855652">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgfcc119c">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcf97130">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org92178b1">3.1.2. API</a></li>
|
||||
<li><a href="#org1ede0bd">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc0ced4c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgef2f226">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org3205d02">3.1.2. API</a></li>
|
||||
<li><a href="#org9fc62be">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb924116">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org60cca4d">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org3250247">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfab3b28">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6c1dc7a">3.1.6. C sources</a></li>
|
||||
<li><a href="#org30aac79">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9ee4de3">3.1.8. Performance</a></li>
|
||||
<li><a href="#org09927c6">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5b8f631">3.1.6. C sources</a></li>
|
||||
<li><a href="#org5fbfff9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdf48584">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge94a6c5">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgf8ce75a">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org25db403">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org45b76b3">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2e11e7e">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org192e054">4.1.2. API</a></li>
|
||||
<li><a href="#orgdcc2ad0">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org5135fc3">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc8fa3a6">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfa4950e">4.1.2. API</a></li>
|
||||
<li><a href="#orgf6fd6b9">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orge5f7134">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2f5df7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6731819">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18b57fc">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org60bfa72">4.1.6. C sources</a></li>
|
||||
<li><a href="#org981724a">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5c099c9">4.1.8. Performance</a></li>
|
||||
<li><a href="#org73547d2">4.1.9. Tests</a></li>
|
||||
<li><a href="#org9140551">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6bfbad0">4.1.6. C sources</a></li>
|
||||
<li><a href="#org4c69c39">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8f0d8e6">4.1.8. Performance</a></li>
|
||||
<li><a href="#org1417dbd">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27e8497">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgb1797ce">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orge30a8f7">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org1ddcc9e">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge0df623">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org744b5c8">5.1.2. API</a></li>
|
||||
<li><a href="#org45c1c8f">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org0cc7e04">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8e3d93c">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org0adef00">5.1.2. API</a></li>
|
||||
<li><a href="#org00058cf">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org5262761">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org70d5ff3">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org075fb6c">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d00528">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org491819a">5.1.6. C sources</a></li>
|
||||
<li><a href="#org5359896">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgaa077ec">5.1.8. Performance</a></li>
|
||||
<li><a href="#org6485b49">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgc904a43">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org20ee2db">5.1.6. C sources</a></li>
|
||||
<li><a href="#orga767aa7">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org775d253">5.1.8. Performance</a></li>
|
||||
<li><a href="#org1d91c53">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61cb1b1">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org31e2244">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgba256bf">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orge570a6b">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb0999c3">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org82eab61">6.1.2. API</a></li>
|
||||
<li><a href="#orgd0f6ef8">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orga64f6ca">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org6ae29f8">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org5eb7c74">6.1.2. API</a></li>
|
||||
<li><a href="#orge56ea26">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org6e00b63">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org5cb078e">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org0d772d4">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org821dd67">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2fa6200">6.1.6. C source</a></li>
|
||||
<li><a href="#org90a9486">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8046f96">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org9831187">6.1.9. Test</a></li>
|
||||
<li><a href="#org19bcb5a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2feb254">6.1.6. C source</a></li>
|
||||
<li><a href="#orge7ddd19">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org77643d0">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org7de3c77">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20efebd">7. End of files</a></li>
|
||||
<li><a href="#orgce8e0cb">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20c2c70" class="outline-2">
|
||||
<h2 id="org20c2c70"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org7b127ab" class="outline-2">
|
||||
<h2 id="org7b127ab"><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-org8b737dd" class="outline-2">
|
||||
<h2 id="org8b737dd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgcae8d82" class="outline-2">
|
||||
<h2 id="orgcae8d82"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd640375" class="outline-3">
|
||||
<h3 id="orgd640375"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org24a738a" class="outline-3">
|
||||
<h3 id="org24a738a"><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-org39f4b77" class="outline-4">
|
||||
<h4 id="org39f4b77"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org59dc128" class="outline-4">
|
||||
<h4 id="org59dc128"><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-org65965a6" class="outline-4">
|
||||
<h4 id="org65965a6"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orged3e24c" class="outline-4">
|
||||
<h4 id="orged3e24c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5710fca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0a02b1" 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-org8cb4b61" class="outline-4">
|
||||
<h4 id="org8cb4b61"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org43d5408" class="outline-4">
|
||||
<h4 id="org43d5408"><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-orgf4c54ee" class="outline-4">
|
||||
<h4 id="orgf4c54ee"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1dd090a" class="outline-4">
|
||||
<h4 id="org1dd090a"><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-orgd702c70" class="outline-5">
|
||||
<h5 id="orgd702c70"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge8d9557" class="outline-5">
|
||||
<h5 id="orge8d9557"><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-org8c2907f" class="outline-4">
|
||||
<h4 id="org8c2907f"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc707372" class="outline-4">
|
||||
<h4 id="orgc707372"><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-org9208a3c" class="outline-4">
|
||||
<h4 id="org9208a3c"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd2cf5c1" class="outline-4">
|
||||
<h4 id="orgd2cf5c1"><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="org89cc5fb"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgbb7112b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgbc1dcec"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org3836208"><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="org5eed72b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgea673b2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fa925d" class="outline-4">
|
||||
<h4 id="org4fa925d"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga00bbb3" class="outline-4">
|
||||
<h4 id="orga00bbb3"><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-org3330239" class="outline-4">
|
||||
<h4 id="org3330239"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgfe30623" class="outline-4">
|
||||
<h4 id="orgfe30623"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5393589" class="outline-4">
|
||||
<h4 id="org5393589"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgc76104d" class="outline-4">
|
||||
<h4 id="orgc76104d"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb79617b" class="outline-2">
|
||||
<h2 id="orgb79617b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgf56fb0f" class="outline-2">
|
||||
<h2 id="orgf56fb0f"><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-org6855652" class="outline-3">
|
||||
<h3 id="org6855652"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgfcc119c" class="outline-3">
|
||||
<h3 id="orgfcc119c"><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-orgcf97130" class="outline-4">
|
||||
<h4 id="orgcf97130"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgef2f226" class="outline-4">
|
||||
<h4 id="orgef2f226"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92178b1" class="outline-4">
|
||||
<h4 id="org92178b1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org3205d02" class="outline-4">
|
||||
<h4 id="org3205d02"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org20d6aee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e91082" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ede0bd" class="outline-4">
|
||||
<h4 id="org1ede0bd"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9fc62be" class="outline-4">
|
||||
<h4 id="org9fc62be"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0ced4c" class="outline-4">
|
||||
<h4 id="orgc0ced4c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb924116" class="outline-4">
|
||||
<h4 id="orgb924116"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60cca4d" class="outline-5">
|
||||
<h5 id="org60cca4d"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org3250247" class="outline-5">
|
||||
<h5 id="org3250247"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfab3b28" class="outline-4">
|
||||
<h4 id="orgfab3b28"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org09927c6" class="outline-4">
|
||||
<h4 id="org09927c6"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c1dc7a" class="outline-4">
|
||||
<h4 id="org6c1dc7a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5b8f631" class="outline-4">
|
||||
<h4 id="org5b8f631"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3236,7 +3236,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org29f0e0f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org80a7ace"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgabadcab"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org65664c8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3412,7 +3412,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org2cd949b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5aafb2b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30aac79" class="outline-4">
|
||||
<h4 id="org30aac79"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org5fbfff9" class="outline-4">
|
||||
<h4 id="org5fbfff9"><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-org9ee4de3" class="outline-4">
|
||||
<h4 id="org9ee4de3"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgdf48584" class="outline-4">
|
||||
<h4 id="orgdf48584"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge94a6c5" class="outline-2">
|
||||
<h2 id="orge94a6c5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgf8ce75a" class="outline-2">
|
||||
<h2 id="orgf8ce75a"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org25db403" class="outline-3">
|
||||
<h3 id="org25db403"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org45b76b3" class="outline-3">
|
||||
<h3 id="org45b76b3"><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-org2e11e7e" class="outline-4">
|
||||
<h4 id="org2e11e7e"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc8fa3a6" class="outline-4">
|
||||
<h4 id="orgc8fa3a6"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org192e054" class="outline-4">
|
||||
<h4 id="org192e054"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgfa4950e" class="outline-4">
|
||||
<h4 id="orgfa4950e"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orga9db921" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3b3de9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcc2ad0" class="outline-4">
|
||||
<h4 id="orgdcc2ad0"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgf6fd6b9" class="outline-4">
|
||||
<h4 id="orgf6fd6b9"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5135fc3" class="outline-4">
|
||||
<h4 id="org5135fc3"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge5f7134" class="outline-4">
|
||||
<h4 id="orge5f7134"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2f5df7" class="outline-5">
|
||||
<h5 id="orgf2f5df7"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6731819" class="outline-5">
|
||||
<h5 id="org6731819"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b57fc" class="outline-4">
|
||||
<h4 id="org18b57fc"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9140551" class="outline-4">
|
||||
<h4 id="org9140551"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60bfa72" class="outline-4">
|
||||
<h4 id="org60bfa72"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6bfbad0" class="outline-4">
|
||||
<h4 id="org6bfbad0"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5812,7 +5812,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org995d8e9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org3809d3b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org981724a" class="outline-4">
|
||||
<h4 id="org981724a"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4c69c39" class="outline-4">
|
||||
<h4 id="org4c69c39"><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-org5c099c9" class="outline-4">
|
||||
<h4 id="org5c099c9"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8f0d8e6" class="outline-4">
|
||||
<h4 id="org8f0d8e6"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73547d2" class="outline-4">
|
||||
<h4 id="org73547d2"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org1417dbd" class="outline-4">
|
||||
<h4 id="org1417dbd"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org27e8497" class="outline-2">
|
||||
<h2 id="org27e8497"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgb1797ce" class="outline-2">
|
||||
<h2 id="orgb1797ce"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orge30a8f7" class="outline-3">
|
||||
<h3 id="orge30a8f7"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org1ddcc9e" class="outline-3">
|
||||
<h3 id="org1ddcc9e"><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-orge0df623" class="outline-4">
|
||||
<h4 id="orge0df623"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8e3d93c" class="outline-4">
|
||||
<h4 id="org8e3d93c"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org744b5c8" class="outline-4">
|
||||
<h4 id="org744b5c8"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org0adef00" class="outline-4">
|
||||
<h4 id="org0adef00"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org7cf0f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c9db69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45c1c8f" class="outline-4">
|
||||
<h4 id="org45c1c8f"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org00058cf" class="outline-4">
|
||||
<h4 id="org00058cf"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cc7e04" class="outline-4">
|
||||
<h4 id="org0cc7e04"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5262761" class="outline-4">
|
||||
<h4 id="org5262761"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d5ff3" class="outline-5">
|
||||
<h5 id="org70d5ff3"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org075fb6c" class="outline-5">
|
||||
<h5 id="org075fb6c"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d00528" class="outline-4">
|
||||
<h4 id="org0d00528"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc904a43" class="outline-4">
|
||||
<h4 id="orgc904a43"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org491819a" class="outline-4">
|
||||
<h4 id="org491819a"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org20ee2db" class="outline-4">
|
||||
<h4 id="org20ee2db"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8264,7 +8264,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org324517a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org4dfa497"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5359896" class="outline-4">
|
||||
<h4 id="org5359896"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga767aa7" class="outline-4">
|
||||
<h4 id="orga767aa7"><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-orgaa077ec" class="outline-4">
|
||||
<h4 id="orgaa077ec"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org775d253" class="outline-4">
|
||||
<h4 id="org775d253"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6485b49" class="outline-4">
|
||||
<h4 id="org6485b49"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org1d91c53" class="outline-4">
|
||||
<h4 id="org1d91c53"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org61cb1b1" class="outline-2">
|
||||
<h2 id="org61cb1b1"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org31e2244" class="outline-2">
|
||||
<h2 id="org31e2244"><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-orgba256bf" class="outline-3">
|
||||
<h3 id="orgba256bf"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orge570a6b" class="outline-3">
|
||||
<h3 id="orge570a6b"><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-orgb0999c3" class="outline-4">
|
||||
<h4 id="orgb0999c3"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org6ae29f8" class="outline-4">
|
||||
<h4 id="org6ae29f8"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82eab61" class="outline-4">
|
||||
<h4 id="org82eab61"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org5eb7c74" class="outline-4">
|
||||
<h4 id="org5eb7c74"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org06e8ebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd476794" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0f6ef8" class="outline-4">
|
||||
<h4 id="orgd0f6ef8"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge56ea26" class="outline-4">
|
||||
<h4 id="orge56ea26"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga64f6ca" class="outline-4">
|
||||
<h4 id="orga64f6ca"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6e00b63" class="outline-4">
|
||||
<h4 id="org6e00b63"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cb078e" class="outline-5">
|
||||
<h5 id="org5cb078e"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org0d772d4" class="outline-5">
|
||||
<h5 id="org0d772d4"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org821dd67" class="outline-4">
|
||||
<h4 id="org821dd67"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org19bcb5a" class="outline-4">
|
||||
<h4 id="org19bcb5a"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fa6200" class="outline-4">
|
||||
<h4 id="org2fa6200"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org2feb254" class="outline-4">
|
||||
<h4 id="org2feb254"><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="org4c6559f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org9a794ac"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a9486" class="outline-4">
|
||||
<h4 id="org90a9486"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orge7ddd19" class="outline-4">
|
||||
<h4 id="orge7ddd19"><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-org8046f96" class="outline-4">
|
||||
<h4 id="org8046f96"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org77643d0" class="outline-4">
|
||||
<h4 id="org77643d0"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9831187" class="outline-4">
|
||||
<h4 id="org9831187"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org7de3c77" class="outline-4">
|
||||
<h4 id="org7de3c77"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org20efebd" class="outline-2">
|
||||
<h2 id="org20efebd"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgce8e0cb" class="outline-2">
|
||||
<h2 id="orgce8e0cb"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:56 -->
|
||||
<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="#org6bbd17e">1. CHBrClF</a>
|
||||
<li><a href="#org3ae1131">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org761bccb">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge031b7b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org409054b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org764805a">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org6dbf6d0">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org39f3b39">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf05ef46">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org125c707">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9bfb262">2. N2</a>
|
||||
<li><a href="#orgcde61c0">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org2838839">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9e2603c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2641d33">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgf5d1d3b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org27a13c1">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgbbb5dce">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bbd17e" class="outline-2">
|
||||
<h2 id="org6bbd17e"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org3ae1131" class="outline-2">
|
||||
<h2 id="org3ae1131"><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-org761bccb" class="outline-3">
|
||||
<h3 id="org761bccb"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6dbf6d0" class="outline-3">
|
||||
<h3 id="org6dbf6d0"><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-orge031b7b" class="outline-3">
|
||||
<h3 id="orge031b7b"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org39f3b39" class="outline-3">
|
||||
<h3 id="org39f3b39"><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-org409054b" class="outline-3">
|
||||
<h3 id="org409054b"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf05ef46" class="outline-3">
|
||||
<h3 id="orgf05ef46"><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-org764805a" class="outline-3">
|
||||
<h3 id="org764805a"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org125c707" class="outline-3">
|
||||
<h3 id="org125c707"><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-org9bfb262" class="outline-2">
|
||||
<h2 id="org9bfb262"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgcde61c0" class="outline-2">
|
||||
<h2 id="orgcde61c0"><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-org2838839" class="outline-3">
|
||||
<h3 id="org2838839"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgf5d1d3b" class="outline-3">
|
||||
<h3 id="orgf5d1d3b"><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-org9e2603c" class="outline-3">
|
||||
<h3 id="org9e2603c"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org27a13c1" class="outline-3">
|
||||
<h3 id="org27a13c1"><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-org2641d33" class="outline-3">
|
||||
<h3 id="org2641d33"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgbbb5dce" class="outline-3">
|
||||
<h3 id="orgbbb5dce"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:55 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>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="#orga74c06f">1. Local functions</a>
|
||||
<li><a href="#orga7ee2d3">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge575a4f">1.1. Open file</a></li>
|
||||
<li><a href="#org03059f9">1.2. Electron</a></li>
|
||||
<li><a href="#orgfd12a8e">1.3. Nucleus</a>
|
||||
<li><a href="#orgf3b2892">1.1. Open file</a></li>
|
||||
<li><a href="#orgeb322ef">1.2. Electron</a></li>
|
||||
<li><a href="#orgef3a0dd">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orge707838">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org14bc53d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org297b3d0">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgcf13d82">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org021f856">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd2e0f4f">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc019bc6">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org4d7ebdc">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org8792400">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org1b62e0d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5964969">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org916f22c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9f261d5">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge936590">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgc62c5c8">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgff73876">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga82a603">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5126266">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org137c6b7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga181b48">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc857e11">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgddbb92d">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd1592f8">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4221db5">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2cd0963">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6ebb84f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0713731">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4754571">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd4a6762">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2abb889">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgdc85f2c">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgbfdb18e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5079cd5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0b9402f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org62eeff5">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7397dd4">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c1f43b">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga82679c">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd2ebef">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9c2d5b9">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3d16d91">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3d80d66">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03b0462">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc0c718c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26cf083">2. Read everything</a></li>
|
||||
<li><a href="#org42de124">3. Test</a>
|
||||
<li><a href="#org54ca4dc">2. Read everything</a></li>
|
||||
<li><a href="#org0c0199f">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6d9e72f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org51ad910">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org002338f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3e5dfcb">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgcd86942">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org469a2d3">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org99166e8">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgeddf075">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-orga74c06f" class="outline-2">
|
||||
<h2 id="orga74c06f"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga7ee2d3" class="outline-2">
|
||||
<h2 id="orga7ee2d3"><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-orge575a4f" class="outline-3">
|
||||
<h3 id="orge575a4f"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgf3b2892" class="outline-3">
|
||||
<h3 id="orgf3b2892"><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-org03059f9" class="outline-3">
|
||||
<h3 id="org03059f9"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgeb322ef" class="outline-3">
|
||||
<h3 id="orgeb322ef"><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-orgfd12a8e" class="outline-3">
|
||||
<h3 id="orgfd12a8e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgef3a0dd" class="outline-3">
|
||||
<h3 id="orgef3a0dd"><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-orge707838" class="outline-4">
|
||||
<h4 id="orge707838"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgcf13d82" class="outline-4">
|
||||
<h4 id="orgcf13d82"><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-org14bc53d" class="outline-4">
|
||||
<h4 id="org14bc53d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org021f856" class="outline-4">
|
||||
<h4 id="org021f856"><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-org297b3d0" class="outline-4">
|
||||
<h4 id="org297b3d0"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgd2e0f4f" class="outline-4">
|
||||
<h4 id="orgd2e0f4f"><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-orgc019bc6" class="outline-3">
|
||||
<h3 id="orgc019bc6"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org4d7ebdc" class="outline-3">
|
||||
<h3 id="org4d7ebdc"><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-org8792400" class="outline-4">
|
||||
<h4 id="org8792400"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd1592f8" class="outline-4">
|
||||
<h4 id="orgd1592f8"><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-org1b62e0d" class="outline-4">
|
||||
<h4 id="org1b62e0d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org4221db5" class="outline-4">
|
||||
<h4 id="org4221db5"><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-org5964969" class="outline-4">
|
||||
<h4 id="org5964969"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org2cd0963" class="outline-4">
|
||||
<h4 id="org2cd0963"><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-org916f22c" class="outline-4">
|
||||
<h4 id="org916f22c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org6ebb84f" class="outline-4">
|
||||
<h4 id="org6ebb84f"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f261d5" class="outline-4">
|
||||
<h4 id="org9f261d5"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org0713731" class="outline-4">
|
||||
<h4 id="org0713731"><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-orge936590" class="outline-4">
|
||||
<h4 id="orge936590"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org4754571" class="outline-4">
|
||||
<h4 id="org4754571"><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-orgc62c5c8" class="outline-4">
|
||||
<h4 id="orgc62c5c8"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgd4a6762" class="outline-4">
|
||||
<h4 id="orgd4a6762"><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-orgff73876" class="outline-4">
|
||||
<h4 id="orgff73876"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org2abb889" class="outline-4">
|
||||
<h4 id="org2abb889"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga82a603" class="outline-4">
|
||||
<h4 id="orga82a603"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgdc85f2c" class="outline-4">
|
||||
<h4 id="orgdc85f2c"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5126266" class="outline-4">
|
||||
<h4 id="org5126266"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgbfdb18e" class="outline-4">
|
||||
<h4 id="orgbfdb18e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org137c6b7" class="outline-4">
|
||||
<h4 id="org137c6b7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org5079cd5" class="outline-4">
|
||||
<h4 id="org5079cd5"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga181b48" class="outline-4">
|
||||
<h4 id="orga181b48"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0b9402f" class="outline-4">
|
||||
<h4 id="org0b9402f"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc857e11" class="outline-4">
|
||||
<h4 id="orgc857e11"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org62eeff5" class="outline-4">
|
||||
<h4 id="org62eeff5"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddbb92d" class="outline-4">
|
||||
<h4 id="orgddbb92d"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org7397dd4" class="outline-4">
|
||||
<h4 id="org7397dd4"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7c1f43b" class="outline-3">
|
||||
<h3 id="org7c1f43b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga82679c" class="outline-3">
|
||||
<h3 id="orga82679c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd2ebef" class="outline-4">
|
||||
<h4 id="orgdd2ebef"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org3d16d91" class="outline-4">
|
||||
<h4 id="org3d16d91"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c2d5b9" class="outline-4">
|
||||
<h4 id="org9c2d5b9"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org3d80d66" class="outline-4">
|
||||
<h4 id="org3d80d66"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03b0462" class="outline-3">
|
||||
<h3 id="org03b0462"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc0c718c" class="outline-3">
|
||||
<h3 id="orgc0c718c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org26cf083" class="outline-2">
|
||||
<h2 id="org26cf083"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org54ca4dc" class="outline-2">
|
||||
<h2 id="org54ca4dc"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42de124" class="outline-2">
|
||||
<h2 id="org42de124"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org0c0199f" class="outline-2">
|
||||
<h2 id="org0c0199f"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d9e72f" class="outline-4">
|
||||
<h4 id="org6d9e72f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgcd86942" class="outline-4">
|
||||
<h4 id="orgcd86942"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51ad910" class="outline-4">
|
||||
<h4 id="org51ad910"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org469a2d3" class="outline-4">
|
||||
<h4 id="org469a2d3"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org002338f" class="outline-4">
|
||||
<h4 id="org002338f"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org99166e8" class="outline-4">
|
||||
<h4 id="org99166e8"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e5dfcb" class="outline-4">
|
||||
<h4 id="org3e5dfcb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgeddf075" class="outline-4">
|
||||
<h4 id="orgeddf075"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:55</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-05-08 Wed 11:57 -->
|
||||
<!-- 2024-07-11 Thu 08:56 -->
|
||||
<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="#orgc9e24dd">1. Verificarlo probes</a>
|
||||
<li><a href="#org81133a0">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8e847e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org26967c7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga54cce4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgfcf07a8">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdb10cc8">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org82d0c6d">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc66988d">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org81e886c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org48f6ee3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org5535761">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="#orgf7e1710">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org7fbe0f3">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9e24dd" class="outline-2">
|
||||
<h2 id="orgc9e24dd"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org81133a0" class="outline-2">
|
||||
<h2 id="org81133a0"><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-orgc8e847e" class="outline-3">
|
||||
<h3 id="orgc8e847e"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org82d0c6d" class="outline-3">
|
||||
<h3 id="org82d0c6d"><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-org26967c7" class="outline-3">
|
||||
<h3 id="org26967c7"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgc66988d" class="outline-3">
|
||||
<h3 id="orgc66988d"><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-orga54cce4" class="outline-3">
|
||||
<h3 id="orga54cce4"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org81e886c" class="outline-3">
|
||||
<h3 id="org81e886c"><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-orgfcf07a8" class="outline-3">
|
||||
<h3 id="orgfcf07a8"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org48f6ee3" class="outline-3">
|
||||
<h3 id="org48f6ee3"><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-orgdb10cc8" class="outline-3">
|
||||
<h3 id="orgdb10cc8"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org5535761" class="outline-3">
|
||||
<h3 id="org5535761"><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-orgf7e1710" class="outline-2">
|
||||
<h2 id="orgf7e1710"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org7fbe0f3" class="outline-2">
|
||||
<h2 id="org7fbe0f3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-05-08 Wed 11:57</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 08:56</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