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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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<!-- 2024-11-04 Mon 16:11 -->
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<!-- 2024-11-04 Mon 16:15 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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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||||
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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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<!-- 2024-11-04 Mon 16:11 -->
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<!-- 2024-11-04 Mon 16:15 -->
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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="#orgf3277e7">1. Installing QMCkl</a>
|
||||
<li><a href="#orgc1a97af">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org0ef43e1">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgd5c2aa0">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org50a00d8">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org42dca01">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
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||||
</li>
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||||
<li><a href="#orga20a229">2. Using QMCkl</a></li>
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||||
<li><a href="#orgb90209a">3. Developing in QMCkl</a>
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||||
<li><a href="#orgdea841c">2. Using QMCkl</a></li>
|
||||
<li><a href="#org1561146">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org91bc95b">3.1. Literate programming</a></li>
|
||||
<li><a href="#org8f0eab3">3.2. Source code editing</a></li>
|
||||
<li><a href="#org9e5eb01">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgf77a627">3.4. Coding rules</a></li>
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||||
<li><a href="#org3a5a595">3.5. Design of the library</a></li>
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<li><a href="#orgeda7b32">3.6. Naming conventions</a></li>
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||||
<li><a href="#org262fe74">3.7. Application programming interface</a></li>
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||||
<li><a href="#org9ee052e">3.8. Global state</a></li>
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||||
<li><a href="#orge41707a">3.9. Headers</a></li>
|
||||
<li><a href="#org0c34dc6">3.10. Low-level functions</a></li>
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||||
<li><a href="#org7ba57b0">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgd8e0f05">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgb4638b7">3.13. Algorithms</a></li>
|
||||
<li><a href="#org5cdaa55">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgf8292ba">3.2. Source code editing</a></li>
|
||||
<li><a href="#org780539d">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org78c3a8a">3.4. Coding rules</a></li>
|
||||
<li><a href="#org0451e68">3.5. Design of the library</a></li>
|
||||
<li><a href="#org9e6b5c3">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org1f31d99">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgd0303c9">3.8. Global state</a></li>
|
||||
<li><a href="#org9e12c6b">3.9. Headers</a></li>
|
||||
<li><a href="#org0af495a">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgfa13a24">3.11. High-level functions</a></li>
|
||||
<li><a href="#org8332512">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgc4930e9">3.13. Algorithms</a></li>
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</ul>
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</li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf3277e7" class="outline-2">
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||||
<h2 id="orgf3277e7"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgc1a97af" class="outline-2">
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||||
<h2 id="orgc1a97af"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org0ef43e1" class="outline-3">
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<h3 id="org0ef43e1"><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-org50a00d8" class="outline-3">
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||||
<h3 id="org50a00d8"><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-orgd5c2aa0" class="outline-3">
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<h3 id="orgd5c2aa0"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org42dca01" class="outline-3">
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||||
<h3 id="org42dca01"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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<p>
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orga20a229" class="outline-2">
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<h2 id="orga20a229"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgdea841c" class="outline-2">
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<h2 id="orgdea841c"><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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||||
<div id="outline-container-orgb90209a" class="outline-2">
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||||
<h2 id="orgb90209a"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org1561146" class="outline-2">
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<h2 id="org1561146"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
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||||
</div>
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||||
<div id="outline-container-org91bc95b" class="outline-3">
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<h3 id="org91bc95b"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org5cdaa55" class="outline-3">
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||||
<h3 id="org5cdaa55"><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-org8f0eab3" class="outline-3">
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<h3 id="org8f0eab3"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgf8292ba" class="outline-3">
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||||
<h3 id="orgf8292ba"><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-org9e5eb01" class="outline-3">
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||||
<h3 id="org9e5eb01"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org780539d" class="outline-3">
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<h3 id="org780539d"><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-orgf77a627" class="outline-3">
|
||||
<h3 id="orgf77a627"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org78c3a8a" class="outline-3">
|
||||
<h3 id="org78c3a8a"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org3a5a595" class="outline-3">
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||||
<h3 id="org3a5a595"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org0451e68" class="outline-3">
|
||||
<h3 id="org0451e68"><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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||||
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||||
<div id="outline-container-orgeda7b32" class="outline-3">
|
||||
<h3 id="orgeda7b32"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org9e6b5c3" class="outline-3">
|
||||
<h3 id="org9e6b5c3"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org262fe74" class="outline-3">
|
||||
<h3 id="org262fe74"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org1f31d99" class="outline-3">
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||||
<h3 id="org1f31d99"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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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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||||
<div id="outline-container-org9ee052e" class="outline-3">
|
||||
<h3 id="org9ee052e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgd0303c9" class="outline-3">
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||||
<h3 id="orgd0303c9"><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
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||||
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="orge98b4e6">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org9865c2b">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
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||||
QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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</div>
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||||
<div id="outline-container-orge41707a" class="outline-3">
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||||
<h3 id="orge41707a"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org9e12c6b" class="outline-3">
|
||||
<h3 id="org9e12c6b"><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-org0c34dc6" class="outline-3">
|
||||
<h3 id="org0c34dc6"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org0af495a" class="outline-3">
|
||||
<h3 id="org0af495a"><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="#orge98b4e6"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org9865c2b"><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-org7ba57b0" class="outline-3">
|
||||
<h3 id="org7ba57b0"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgfa13a24" class="outline-3">
|
||||
<h3 id="orgfa13a24"><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-orgd8e0f05" class="outline-3">
|
||||
<h3 id="orgd8e0f05"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org8332512" class="outline-3">
|
||||
<h3 id="org8332512"><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="#orge98b4e6"><code>context</code></a> variable.
|
||||
specified in the <a href="#org9865c2b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4638b7" class="outline-3">
|
||||
<h3 id="orgb4638b7"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgc4930e9" class="outline-3">
|
||||
<h3 id="orgc4930e9"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org0c1dfc5">1. Introduction</a></li>
|
||||
<li><a href="#orgb41423e">2. Context</a>
|
||||
<li><a href="#org7224042">1. Introduction</a></li>
|
||||
<li><a href="#orga3c41c5">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb006c20">2.1. Constant data</a>
|
||||
<li><a href="#org3cd9964">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org43861fd">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga43b901">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga0bf706">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgb4c9ea8">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbdb08f4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org9bc5b34">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffc5303">2.1.2. Access functions</a>
|
||||
<li><a href="#org8eec865">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org84c4ae6">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgab9da73">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org7fb9701">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org59f04d9">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58cc2de">2.2. Computed data</a>
|
||||
<li><a href="#org0133053">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orge39b4b1">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc7d0239">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge6bee38">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orga5d5776">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb73b762">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgf288370">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge213e8d">3. Radial part</a>
|
||||
<li><a href="#org69cad77">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe73dcb">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf4ed39f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2427893">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org41a0fdd">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org0d918cc">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org597fa65">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c60293">4. Polynomial part</a>
|
||||
<li><a href="#orgcc6a7ff">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org75ed9e3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd16677f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org6b16220">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6698cbe">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaedbbf3">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org31974e7">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org25ccddb">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgbe6c7b3">5.2. Values only</a>
|
||||
<li><a href="#orga38ccaa">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org75366fe">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org2bbcd6b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9da7dd7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org0582f2c">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org72697f2">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org634d4ca">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga3412ba">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org020540e">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgd5d1dff">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org0175089">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org9c013f8">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org4ad5bab">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgddb0be1">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org41a0e99">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org4df57c7">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-org0c1dfc5" class="outline-2">
|
||||
<h2 id="org0c1dfc5"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7224042" class="outline-2">
|
||||
<h2 id="org7224042"><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-orgb41423e" class="outline-2">
|
||||
<h2 id="orgb41423e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orga3c41c5" class="outline-2">
|
||||
<h2 id="orga3c41c5"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb006c20" class="outline-3">
|
||||
<h3 id="orgb006c20"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3cd9964" class="outline-3">
|
||||
<h3 id="org3cd9964"><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="orgaefb5a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org788754b" 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="org2fa01a0"><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="org901d2e3"><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="org3d7d9e5"><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="org868f0d4"><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-org43861fd" class="outline-4">
|
||||
<h4 id="org43861fd"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga43b901" class="outline-4">
|
||||
<h4 id="orga43b901"><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="#orgb41423e">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga3c41c5">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0bf706" class="outline-5">
|
||||
<h5 id="orga0bf706"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbdb08f4" class="outline-5">
|
||||
<h5 id="orgbdb08f4"><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-orgb4c9ea8" class="outline-5">
|
||||
<h5 id="orgb4c9ea8"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org9bc5b34" class="outline-5">
|
||||
<h5 id="org9bc5b34"><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-orgffc5303" class="outline-4">
|
||||
<h4 id="orgffc5303"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8eec865" class="outline-4">
|
||||
<h4 id="org8eec865"><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="#orgb41423e">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga3c41c5">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84c4ae6" class="outline-5">
|
||||
<h5 id="org84c4ae6"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org7fb9701" class="outline-5">
|
||||
<h5 id="org7fb9701"><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-orgab9da73" class="outline-5">
|
||||
<h5 id="orgab9da73"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org59f04d9" class="outline-5">
|
||||
<h5 id="org59f04d9"><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-org58cc2de" class="outline-3">
|
||||
<h3 id="org58cc2de"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org0133053" class="outline-3">
|
||||
<h3 id="org0133053"><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-orge39b4b1" class="outline-4">
|
||||
<h4 id="orge39b4b1"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orga5d5776" class="outline-4">
|
||||
<h4 id="orga5d5776"><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-orgc7d0239" class="outline-4">
|
||||
<h4 id="orgc7d0239"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb73b762" class="outline-4">
|
||||
<h4 id="orgb73b762"><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-orge6bee38" class="outline-4">
|
||||
<h4 id="orge6bee38"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgf288370" class="outline-4">
|
||||
<h4 id="orgf288370"><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="#orgf4ed39f">3.2</a>.
|
||||
See section <a href="#org0d918cc">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orgf4ed39f">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2427893">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org597fa65">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org2427893">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="#orgaedbbf3">5</a>.
|
||||
See section <a href="#org31974e7">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="#orgaedbbf3">5</a>.
|
||||
the current coordinates. See section <a href="#org31974e7">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge213e8d" class="outline-2">
|
||||
<h2 id="orge213e8d"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org69cad77" class="outline-2">
|
||||
<h2 id="org69cad77"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfe73dcb" class="outline-3">
|
||||
<h3 id="orgfe73dcb"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org41a0fdd" class="outline-3">
|
||||
<h3 id="org41a0fdd"><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-orgf4ed39f" class="outline-3">
|
||||
<h3 id="orgf4ed39f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org0d918cc" class="outline-3">
|
||||
<h3 id="org0d918cc"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org4d01d6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1172f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2427893" class="outline-3">
|
||||
<h3 id="org2427893"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org597fa65" class="outline-3">
|
||||
<h3 id="org597fa65"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7b5da68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31396c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c60293" class="outline-2">
|
||||
<h2 id="org9c60293"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgcc6a7ff" class="outline-2">
|
||||
<h2 id="orgcc6a7ff"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75ed9e3" class="outline-3">
|
||||
<h3 id="org75ed9e3"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org6b16220" class="outline-3">
|
||||
<h3 id="org6b16220"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orga11d7f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21dbc94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd16677f" class="outline-3">
|
||||
<h3 id="orgd16677f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org6698cbe" class="outline-3">
|
||||
<h3 id="org6698cbe"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org13f39c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d8009f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaedbbf3" class="outline-2">
|
||||
<h2 id="orgaedbbf3"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org31974e7" class="outline-2">
|
||||
<h2 id="org31974e7"><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-org25ccddb" class="outline-3">
|
||||
<h3 id="org25ccddb"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orga38ccaa" class="outline-3">
|
||||
<h3 id="orga38ccaa"><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
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe6c7b3" class="outline-3">
|
||||
<h3 id="orgbe6c7b3"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org75366fe" class="outline-3">
|
||||
<h3 id="org75366fe"><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-org2bbcd6b" class="outline-4">
|
||||
<h4 id="org2bbcd6b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org72697f2" class="outline-4">
|
||||
<h4 id="org72697f2"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgfa5381a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2935752" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9da7dd7" class="outline-4">
|
||||
<h4 id="org9da7dd7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org634d4ca" class="outline-4">
|
||||
<h4 id="org634d4ca"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org49748c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd8132e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0582f2c" class="outline-4">
|
||||
<h4 id="org0582f2c"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga3412ba" class="outline-4">
|
||||
<h4 id="orga3412ba"><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> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org020540e" class="outline-3">
|
||||
<h3 id="org020540e"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgd5d1dff" class="outline-3">
|
||||
<h3 id="orgd5d1dff"><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-org0175089" class="outline-4">
|
||||
<h4 id="org0175089"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgddb0be1" class="outline-4">
|
||||
<h4 id="orgddb0be1"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org7630ad7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02e9a6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c013f8" class="outline-4">
|
||||
<h4 id="org9c013f8"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org41a0e99" class="outline-4">
|
||||
<h4 id="org41a0e99"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org65b2154" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd41f3bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ad5bab" class="outline-4">
|
||||
<h4 id="org4ad5bab"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4df57c7" class="outline-4">
|
||||
<h4 id="org4df57c7"><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> (
|
||||
@ -4364,7 +4364,7 @@ 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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgb01dc9e">-</a></li>
|
||||
<li><a href="#org85f50f4">1. Data types</a>
|
||||
<li><a href="#orgcb9fd6f">-</a></li>
|
||||
<li><a href="#org9127c21">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org82ac5c3">1.1. Vector</a></li>
|
||||
<li><a href="#org4effa3f">1.2. Matrix</a></li>
|
||||
<li><a href="#org5ef4034">1.3. Tensor</a></li>
|
||||
<li><a href="#org26f7132">1.4. Reshaping</a>
|
||||
<li><a href="#org109b914">1.1. Vector</a></li>
|
||||
<li><a href="#org8f98202">1.2. Matrix</a></li>
|
||||
<li><a href="#orgb2e4e5b">1.3. Tensor</a></li>
|
||||
<li><a href="#orgca8f236">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb24796">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgbacba0c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4dc2828">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgbb51191">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org52211e9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org2381b99">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf0e849b">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5d95e88">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org28490dd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge260908">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga69ba08">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org1a30bb8">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78fceea">1.5. Access macros</a></li>
|
||||
<li><a href="#org624786a">1.6. Set all elements</a>
|
||||
<li><a href="#org7967f9a">1.5. Access macros</a></li>
|
||||
<li><a href="#orgf1ffd86">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgc34abe9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org138c21c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org625835f">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org9713c9f">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgaeab67a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org533ff98">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f5bfc0">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9433696">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org8adb5b1">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgfa39f61">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3f5f88">2. Matrix operations</a>
|
||||
<li><a href="#orgacfdb4a">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8149ce0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb274c05">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgfe0777f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org995e621">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org94313dc">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org9c76100">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgee018f0">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org63e7126">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org75f51b6">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgd88df56">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org85d86c0">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgc05c5bf">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a55416">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org3999784">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd172b37">3. Utilities</a></li>
|
||||
<li><a href="#org2829b72">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb01dc9e" class="outline-2">
|
||||
<h2 id="orgb01dc9e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb01dc9e">
|
||||
<div id="outline-container-orgcb9fd6f" class="outline-2">
|
||||
<h2 id="orgcb9fd6f">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcb9fd6f">
|
||||
<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-org85f50f4" class="outline-2">
|
||||
<h2 id="org85f50f4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9127c21" class="outline-2">
|
||||
<h2 id="org9127c21"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org82ac5c3" class="outline-3">
|
||||
<h3 id="org82ac5c3"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org109b914" class="outline-3">
|
||||
<h3 id="org109b914"><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-org4effa3f" class="outline-3">
|
||||
<h3 id="org4effa3f"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org8f98202" class="outline-3">
|
||||
<h3 id="org8f98202"><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-org5ef4034" class="outline-3">
|
||||
<h3 id="org5ef4034"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgb2e4e5b" class="outline-3">
|
||||
<h3 id="orgb2e4e5b"><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-org26f7132" class="outline-3">
|
||||
<h3 id="org26f7132"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgca8f236" class="outline-3">
|
||||
<h3 id="orgca8f236"><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-orgbb24796" class="outline-4">
|
||||
<h4 id="orgbb24796"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf0e849b" class="outline-4">
|
||||
<h4 id="orgf0e849b"><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-orgbacba0c" class="outline-4">
|
||||
<h4 id="orgbacba0c"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org5d95e88" class="outline-4">
|
||||
<h4 id="org5d95e88"><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-org4dc2828" class="outline-4">
|
||||
<h4 id="org4dc2828"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org28490dd" class="outline-4">
|
||||
<h4 id="org28490dd"><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-orgbb51191" class="outline-4">
|
||||
<h4 id="orgbb51191"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orge260908" class="outline-4">
|
||||
<h4 id="orge260908"><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-org52211e9" class="outline-4">
|
||||
<h4 id="org52211e9"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga69ba08" class="outline-4">
|
||||
<h4 id="orga69ba08"><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-org2381b99" class="outline-4">
|
||||
<h4 id="org2381b99"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org1a30bb8" class="outline-4">
|
||||
<h4 id="org1a30bb8"><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-org78fceea" class="outline-3">
|
||||
<h3 id="org78fceea"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org7967f9a" class="outline-3">
|
||||
<h3 id="org7967f9a"><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-org624786a" class="outline-3">
|
||||
<h3 id="org624786a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgf1ffd86" class="outline-3">
|
||||
<h3 id="orgf1ffd86"><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-orgc34abe9" class="outline-4">
|
||||
<h4 id="orgc34abe9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org9713c9f" class="outline-4">
|
||||
<h4 id="org9713c9f"><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-org138c21c" class="outline-4">
|
||||
<h4 id="org138c21c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgaeab67a" class="outline-4">
|
||||
<h4 id="orgaeab67a"><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-org625835f" class="outline-4">
|
||||
<h4 id="org625835f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org533ff98" class="outline-4">
|
||||
<h4 id="org533ff98"><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-org4f5bfc0" class="outline-3">
|
||||
<h3 id="org4f5bfc0"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org8adb5b1" class="outline-3">
|
||||
<h3 id="org8adb5b1"><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-org9433696" class="outline-3">
|
||||
<h3 id="org9433696"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfa39f61" class="outline-3">
|
||||
<h3 id="orgfa39f61"><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-orgf3f5f88" class="outline-2">
|
||||
<h2 id="orgf3f5f88"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgacfdb4a" class="outline-2">
|
||||
<h2 id="orgacfdb4a"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8149ce0" class="outline-3">
|
||||
<h3 id="org8149ce0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org9c76100" class="outline-3">
|
||||
<h3 id="org9c76100"><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="orgc4d877d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2887c2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb274c05" class="outline-3">
|
||||
<h3 id="orgb274c05"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgee018f0" class="outline-3">
|
||||
<h3 id="orgee018f0"><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="org7f6431e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaeadf09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe0777f" class="outline-3">
|
||||
<h3 id="orgfe0777f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org63e7126" class="outline-3">
|
||||
<h3 id="org63e7126"><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="org1f3f5f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e2681f" 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-org995e621" class="outline-3">
|
||||
<h3 id="org995e621"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org75f51b6" class="outline-3">
|
||||
<h3 id="org75f51b6"><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="org5c09322" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org910db1e" 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-org94313dc" class="outline-3">
|
||||
<h3 id="org94313dc"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgd88df56" class="outline-3">
|
||||
<h3 id="orgd88df56"><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="org50ddd7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95fa620" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85d86c0" class="outline-4">
|
||||
<h4 id="org85d86c0"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgc05c5bf" class="outline-4">
|
||||
<h4 id="orgc05c5bf"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a55416" class="outline-3">
|
||||
<h3 id="org4a55416"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3999784" class="outline-3">
|
||||
<h3 id="org3999784"><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-orgd172b37" class="outline-2">
|
||||
<h2 id="orgd172b37"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org2829b72" class="outline-2">
|
||||
<h2 id="org2829b72"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgd6264bb">1. Context handling</a>
|
||||
<li><a href="#org2642374">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orge841453">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb8a5cac">1.2. Creation</a></li>
|
||||
<li><a href="#org26fa1f6">1.3. Locking</a></li>
|
||||
<li><a href="#org372121b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgdaaa0aa">1.5. Destroy</a></li>
|
||||
<li><a href="#org50b2dfd">1.1. Data structure</a></li>
|
||||
<li><a href="#org813d754">1.2. Creation</a></li>
|
||||
<li><a href="#org52d32dc">1.3. Locking</a></li>
|
||||
<li><a href="#org0166c6c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0d06d2f">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6264bb" class="outline-2">
|
||||
<h2 id="orgd6264bb"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org2642374" class="outline-2">
|
||||
<h2 id="org2642374"><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="orge32eba3"><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="orgee3c4e3"><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-orge841453" class="outline-3">
|
||||
<h3 id="orge841453"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org50b2dfd" class="outline-3">
|
||||
<h3 id="org50b2dfd"><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="#orgb8a5cac"><code>qmckl_context_create</code></a> <a href="#orgdaaa0aa"><code>qmckl_context_destroy</code></a> and <a href="#org372121b"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org813d754"><code>qmckl_context_create</code></a> <a href="#org0d06d2f"><code>qmckl_context_destroy</code></a> and <a href="#org0166c6c"><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-orgb8a5cac" class="outline-3">
|
||||
<h3 id="orgb8a5cac"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org813d754" class="outline-3">
|
||||
<h3 id="org813d754"><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-org26fa1f6" class="outline-3">
|
||||
<h3 id="org26fa1f6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org52d32dc" class="outline-3">
|
||||
<h3 id="org52d32dc"><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-org372121b" class="outline-3">
|
||||
<h3 id="org372121b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org0166c6c" class="outline-3">
|
||||
<h3 id="org0166c6c"><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-orgdaaa0aa" class="outline-3">
|
||||
<h3 id="orgdaaa0aa"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org0d06d2f" class="outline-3">
|
||||
<h3 id="org0d06d2f"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgf4afda5">1. Context</a>
|
||||
<li><a href="#org4fdb920">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org217e5b4">1.1. Data structure</a></li>
|
||||
<li><a href="#org5308653">1.2. Access functions</a></li>
|
||||
<li><a href="#org35a073e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org378861c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org6e523b2">1.5. Test</a></li>
|
||||
<li><a href="#orgc14435b">1.1. Data structure</a></li>
|
||||
<li><a href="#org9b03624">1.2. Access functions</a></li>
|
||||
<li><a href="#org566200f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6ac63ad">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1e0a7ae">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org464be8c">2. Computation</a>
|
||||
<li><a href="#orgd51605f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5bd422f">2.1. Determinant matrix</a>
|
||||
<li><a href="#org904a774">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org77034ac">2.1.1. Get</a></li>
|
||||
<li><a href="#org6f117c7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7dcc71e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9da141f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org3ff47f5">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd6e89a9">2.1.1. Get</a></li>
|
||||
<li><a href="#org8c25c94">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0b6c06e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org31ca26f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7e2072f">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbee5a1a">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org395c95b">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9dd9c11">2.2.1. Get</a></li>
|
||||
<li><a href="#org40d7d03">2.2.2. Provide</a></li>
|
||||
<li><a href="#org786d2f3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org74bea4d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgc92398c">2.2.1. Get</a></li>
|
||||
<li><a href="#orga57de66">2.2.2. Provide</a></li>
|
||||
<li><a href="#org100156b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org62a6021">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-orgf4afda5" class="outline-2">
|
||||
<h2 id="orgf4afda5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4fdb920" class="outline-2">
|
||||
<h2 id="org4fdb920"><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-org217e5b4" class="outline-3">
|
||||
<h3 id="org217e5b4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc14435b" class="outline-3">
|
||||
<h3 id="orgc14435b"><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-org5308653" class="outline-3">
|
||||
<h3 id="org5308653"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9b03624" class="outline-3">
|
||||
<h3 id="org9b03624"><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-org35a073e" class="outline-3">
|
||||
<h3 id="org35a073e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org566200f" class="outline-3">
|
||||
<h3 id="org566200f"><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-org378861c" class="outline-3">
|
||||
<h3 id="org378861c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org6ac63ad" class="outline-3">
|
||||
<h3 id="org6ac63ad"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org6e523b2" class="outline-3">
|
||||
<h3 id="org6e523b2"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org1e0a7ae" class="outline-3">
|
||||
<h3 id="org1e0a7ae"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org464be8c" class="outline-2">
|
||||
<h2 id="org464be8c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd51605f" class="outline-2">
|
||||
<h2 id="orgd51605f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5bd422f" class="outline-3">
|
||||
<h3 id="org5bd422f"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org904a774" class="outline-3">
|
||||
<h3 id="org904a774"><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-org77034ac" class="outline-4">
|
||||
<h4 id="org77034ac"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd6e89a9" class="outline-4">
|
||||
<h4 id="orgd6e89a9"><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-org6f117c7" class="outline-4">
|
||||
<h4 id="org6f117c7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8c25c94" class="outline-4">
|
||||
<h4 id="org8c25c94"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dcc71e" class="outline-4">
|
||||
<h4 id="org7dcc71e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org0b6c06e" class="outline-4">
|
||||
<h4 id="org0b6c06e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4477288" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5f561b" 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-org9da141f" class="outline-4">
|
||||
<h4 id="org9da141f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org31ca26f" class="outline-4">
|
||||
<h4 id="org31ca26f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org43dea94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6cd8ee5" 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-org3ff47f5" class="outline-4">
|
||||
<h4 id="org3ff47f5"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org7e2072f" class="outline-4">
|
||||
<h4 id="org7e2072f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbee5a1a" class="outline-3">
|
||||
<h3 id="orgbee5a1a"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org395c95b" class="outline-3">
|
||||
<h3 id="org395c95b"><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-org9dd9c11" class="outline-4">
|
||||
<h4 id="org9dd9c11"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc92398c" class="outline-4">
|
||||
<h4 id="orgc92398c"><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-org40d7d03" class="outline-4">
|
||||
<h4 id="org40d7d03"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga57de66" class="outline-4">
|
||||
<h4 id="orga57de66"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org786d2f3" class="outline-4">
|
||||
<h4 id="org786d2f3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org100156b" class="outline-4">
|
||||
<h4 id="org100156b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org6bf04d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc466752" 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-org74bea4d" class="outline-4">
|
||||
<h4 id="org74bea4d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org62a6021" class="outline-4">
|
||||
<h4 id="org62a6021"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org5b94603" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09bbeea" 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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgaf59f7c">1. Squared distance</a>
|
||||
<li><a href="#orga6b9516">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org69c4fa6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orge0d5fee">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcfc406a">1.1.1. Performance</a></li>
|
||||
<li><a href="#org653c8cb">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga628413">2. Distance</a>
|
||||
<li><a href="#org3303ca9">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org04d53fe">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org7aa502f">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org04d766d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org628ed42">2.1.2. C header</a></li>
|
||||
<li><a href="#org00b7456">2.1.3. Source</a></li>
|
||||
<li><a href="#org8995479">2.1.4. Performance</a></li>
|
||||
<li><a href="#org386422b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org33330ad">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdfb799b">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf9065dd">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb38a565">3. Rescaled Distance</a>
|
||||
<li><a href="#org72628dc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2a29a5">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgad8bcf1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga9776e6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb0be14a">3.1.2. C header</a></li>
|
||||
<li><a href="#orge4bb6a7">3.1.3. Source</a></li>
|
||||
<li><a href="#orge37e16b">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgdc19852">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4fd4951">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb97cca2">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb78fd09">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2dadcc4">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgac6af88">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org090b42b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org83d4a8e">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf59f7c" class="outline-2">
|
||||
<h2 id="orgaf59f7c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga6b9516" class="outline-2">
|
||||
<h2 id="orga6b9516"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org69c4fa6" class="outline-3">
|
||||
<h3 id="org69c4fa6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orge0d5fee" class="outline-3">
|
||||
<h3 id="orge0d5fee"><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="org95b2927" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe5a8fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfc406a" class="outline-4">
|
||||
<h4 id="orgcfc406a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org653c8cb" class="outline-4">
|
||||
<h4 id="org653c8cb"><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-orga628413" class="outline-2">
|
||||
<h2 id="orga628413"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org3303ca9" class="outline-2">
|
||||
<h2 id="org3303ca9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org04d53fe" class="outline-3">
|
||||
<h3 id="org04d53fe"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org7aa502f" class="outline-3">
|
||||
<h3 id="org7aa502f"><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="org5abb1fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2603a73" 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-org04d766d" class="outline-4">
|
||||
<h4 id="org04d766d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org386422b" class="outline-4">
|
||||
<h4 id="org386422b"><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-org628ed42" class="outline-4">
|
||||
<h4 id="org628ed42"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org33330ad" class="outline-4">
|
||||
<h4 id="org33330ad"><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-org00b7456" class="outline-4">
|
||||
<h4 id="org00b7456"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdfb799b" class="outline-4">
|
||||
<h4 id="orgdfb799b"><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-org8995479" class="outline-4">
|
||||
<h4 id="org8995479"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf9065dd" class="outline-4">
|
||||
<h4 id="orgf9065dd"><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-orgb38a565" class="outline-2">
|
||||
<h2 id="orgb38a565"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org72628dc" class="outline-2">
|
||||
<h2 id="org72628dc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc2a29a5" class="outline-3">
|
||||
<h3 id="orgc2a29a5"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgad8bcf1" class="outline-3">
|
||||
<h3 id="orgad8bcf1"><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="org4459044" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbca4ccb" 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-orga9776e6" class="outline-4">
|
||||
<h4 id="orga9776e6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdc19852" class="outline-4">
|
||||
<h4 id="orgdc19852"><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-orgb0be14a" class="outline-4">
|
||||
<h4 id="orgb0be14a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4fd4951" class="outline-4">
|
||||
<h4 id="org4fd4951"><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-orge4bb6a7" class="outline-4">
|
||||
<h4 id="orge4bb6a7"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb97cca2" class="outline-4">
|
||||
<h4 id="orgb97cca2"><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-orge37e16b" class="outline-4">
|
||||
<h4 id="orge37e16b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb78fd09" class="outline-4">
|
||||
<h4 id="orgb78fd09"><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-org2dadcc4" class="outline-2">
|
||||
<h2 id="org2dadcc4"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgac6af88" class="outline-2">
|
||||
<h2 id="orgac6af88"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org090b42b" class="outline-3">
|
||||
<h3 id="org090b42b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org83d4a8e" class="outline-3">
|
||||
<h3 id="org83d4a8e"><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="org9dc87e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7dd3bff" 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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org1f6f0dd">1. Context</a>
|
||||
<li><a href="#org8756c24">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org16003b2">1.1. Data structure</a></li>
|
||||
<li><a href="#org23bd6df">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org148f42b">1.3. Access functions</a>
|
||||
<li><a href="#orgf0e0793">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf613d28">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org90a86a9">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga158907">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org0ebe6e0">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgec25033">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org6aa1761">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge7cf864">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgdefbce6">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb20685a">1.4. Test</a></li>
|
||||
<li><a href="#org0bc9028">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf4118f2">2. Computation</a>
|
||||
<li><a href="#org0d90464">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge0e1c0e">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org8d5aafc">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org219ddbf">2.1.1. Get</a></li>
|
||||
<li><a href="#org0213d80">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0dd2cc7">2.1.3. Test</a></li>
|
||||
<li><a href="#org2ad6a55">2.1.1. Get</a></li>
|
||||
<li><a href="#orgeb1f752">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1c14401">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org408008a">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org460c119">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge5b77dc">2.2.1. Get</a></li>
|
||||
<li><a href="#org143f8dc">2.2.2. Compute</a></li>
|
||||
<li><a href="#org98f3a29">2.2.3. Test</a></li>
|
||||
<li><a href="#orge264471">2.2.1. Get</a></li>
|
||||
<li><a href="#org4ae7bbb">2.2.2. Compute</a></li>
|
||||
<li><a href="#org21974d4">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f5ebb4">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org257ad22">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0e4923c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgad9efc4">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge41eb81">2.3.3. Test</a></li>
|
||||
<li><a href="#orgdf59dec">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb4fab3d">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc03c674">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga210e28">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org40d2277">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org8d74bb7">2.4.1. Get</a></li>
|
||||
<li><a href="#orgee96863">2.4.2. Compute</a></li>
|
||||
<li><a href="#orge0e2c58">2.4.3. Test</a></li>
|
||||
<li><a href="#orgf95a210">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfcc5fd8">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb5e5806">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3354360">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgd373a1a">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f6f0dd" class="outline-2">
|
||||
<h2 id="org1f6f0dd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8756c24" class="outline-2">
|
||||
<h2 id="org8756c24"><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-org16003b2" class="outline-3">
|
||||
<h3 id="org16003b2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf0e0793" class="outline-3">
|
||||
<h3 id="orgf0e0793"><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-org23bd6df" class="outline-3">
|
||||
<h3 id="org23bd6df"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf613d28" class="outline-3">
|
||||
<h3 id="orgf613d28"><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-org148f42b" class="outline-3">
|
||||
<h3 id="org148f42b"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org90a86a9" class="outline-3">
|
||||
<h3 id="org90a86a9"><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-orga158907" class="outline-4">
|
||||
<h4 id="orga158907"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org6aa1761" class="outline-4">
|
||||
<h4 id="org6aa1761"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ebe6e0" class="outline-4">
|
||||
<h4 id="org0ebe6e0"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orge7cf864" class="outline-4">
|
||||
<h4 id="orge7cf864"><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-orgec25033" class="outline-4">
|
||||
<h4 id="orgec25033"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgdefbce6" class="outline-4">
|
||||
<h4 id="orgdefbce6"><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-orgb20685a" class="outline-3">
|
||||
<h3 id="orgb20685a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0bc9028" class="outline-3">
|
||||
<h3 id="org0bc9028"><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-orgf4118f2" class="outline-2">
|
||||
<h2 id="orgf4118f2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0d90464" class="outline-2">
|
||||
<h2 id="org0d90464"><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-orge0e1c0e" class="outline-3">
|
||||
<h3 id="orge0e1c0e"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org8d5aafc" class="outline-3">
|
||||
<h3 id="org8d5aafc"><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-org219ddbf" class="outline-4">
|
||||
<h4 id="org219ddbf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2ad6a55" class="outline-4">
|
||||
<h4 id="org2ad6a55"><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-org0213d80" class="outline-4">
|
||||
<h4 id="org0213d80"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeb1f752" class="outline-4">
|
||||
<h4 id="orgeb1f752"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd37b534" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5273c4e" 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-org0dd2cc7" class="outline-4">
|
||||
<h4 id="org0dd2cc7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1c14401" class="outline-4">
|
||||
<h4 id="org1c14401"><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-org408008a" class="outline-3">
|
||||
<h3 id="org408008a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org460c119" class="outline-3">
|
||||
<h3 id="org460c119"><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-orge5b77dc" class="outline-4">
|
||||
<h4 id="orge5b77dc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge264471" class="outline-4">
|
||||
<h4 id="orge264471"><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-org143f8dc" class="outline-4">
|
||||
<h4 id="org143f8dc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4ae7bbb" class="outline-4">
|
||||
<h4 id="org4ae7bbb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org79993e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e54be3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98f3a29" class="outline-4">
|
||||
<h4 id="org98f3a29"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org21974d4" class="outline-4">
|
||||
<h4 id="org21974d4"><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-org5f5ebb4" class="outline-3">
|
||||
<h3 id="org5f5ebb4"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org257ad22" class="outline-3">
|
||||
<h3 id="org257ad22"><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-org0e4923c" class="outline-4">
|
||||
<h4 id="org0e4923c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf59dec" class="outline-4">
|
||||
<h4 id="orgdf59dec"><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-orgad9efc4" class="outline-4">
|
||||
<h4 id="orgad9efc4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb4fab3d" class="outline-4">
|
||||
<h4 id="orgb4fab3d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org2cc7a8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35b2389" 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-orge41eb81" class="outline-4">
|
||||
<h4 id="orge41eb81"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgc03c674" class="outline-4">
|
||||
<h4 id="orgc03c674"><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-orga210e28" class="outline-3">
|
||||
<h3 id="orga210e28"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org40d2277" class="outline-3">
|
||||
<h3 id="org40d2277"><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-org8d74bb7" class="outline-4">
|
||||
<h4 id="org8d74bb7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgf95a210" class="outline-4">
|
||||
<h4 id="orgf95a210"><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-orgee96863" class="outline-4">
|
||||
<h4 id="orgee96863"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfcc5fd8" class="outline-4">
|
||||
<h4 id="orgfcc5fd8"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org85791c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ce7025" 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-orge0e2c58" class="outline-4">
|
||||
<h4 id="orge0e2c58"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb5e5806" class="outline-4">
|
||||
<h4 id="orgb5e5806"><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-org3354360" class="outline-3">
|
||||
<h3 id="org3354360"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgd373a1a" class="outline-3">
|
||||
<h3 id="orgd373a1a"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org48004d5">-</a></li>
|
||||
<li><a href="#org0ec4925">1. Decoding errors</a></li>
|
||||
<li><a href="#orgeffe87a">2. Data structure in context</a></li>
|
||||
<li><a href="#org894be07">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgee8b9c8">4. Get the error</a></li>
|
||||
<li><a href="#orgc18460c">5. Failing</a></li>
|
||||
<li><a href="#org354cc34">6. Last error</a>
|
||||
<li><a href="#org5978d21">-</a></li>
|
||||
<li><a href="#org54f7dfd">1. Decoding errors</a></li>
|
||||
<li><a href="#org3458e5e">2. Data structure in context</a></li>
|
||||
<li><a href="#orgfbb2986">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge6b4fd8">4. Get the error</a></li>
|
||||
<li><a href="#orgfc57bde">5. Failing</a></li>
|
||||
<li><a href="#org384c775">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2f0fa7">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgfb02d5c">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9928213">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgdf0a75e">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgcff0d71">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6149110">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48004d5" class="outline-2">
|
||||
<h2 id="org48004d5">-</h2>
|
||||
<div class="outline-text-2" id="text-org48004d5">
|
||||
<div id="outline-container-org5978d21" class="outline-2">
|
||||
<h2 id="org5978d21">-</h2>
|
||||
<div class="outline-text-2" id="text-org5978d21">
|
||||
<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="org806e487"><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="org015da48"><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="org8f16abf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0bc208" 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-org0ec4925" class="outline-2">
|
||||
<h2 id="org0ec4925"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org54f7dfd" class="outline-2">
|
||||
<h2 id="org54f7dfd"><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-orgeffe87a" class="outline-2">
|
||||
<h2 id="orgeffe87a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org3458e5e" class="outline-2">
|
||||
<h2 id="org3458e5e"><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-org894be07" class="outline-2">
|
||||
<h2 id="org894be07"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgfbb2986" class="outline-2">
|
||||
<h2 id="orgfbb2986"><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-orgee8b9c8" class="outline-2">
|
||||
<h2 id="orgee8b9c8"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orge6b4fd8" class="outline-2">
|
||||
<h2 id="orge6b4fd8"><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-orgc18460c" class="outline-2">
|
||||
<h2 id="orgc18460c"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgfc57bde" class="outline-2">
|
||||
<h2 id="orgfc57bde"><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-org354cc34" class="outline-2">
|
||||
<h2 id="org354cc34"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org384c775" class="outline-2">
|
||||
<h2 id="org384c775"><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-orgb2f0fa7" class="outline-3">
|
||||
<h3 id="orgb2f0fa7"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgfb02d5c" class="outline-3">
|
||||
<h3 id="orgfb02d5c"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9928213" class="outline-2">
|
||||
<h2 id="org9928213"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgdf0a75e" class="outline-2">
|
||||
<h2 id="orgdf0a75e"><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-orgcff0d71" class="outline-3">
|
||||
<h3 id="orgcff0d71"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6149110" class="outline-3">
|
||||
<h3 id="org6149110"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgfd53208">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgc0fc857">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga3beb57">1.1. Python</a></li>
|
||||
<li><a href="#org6c52ea6">1.2. C</a></li>
|
||||
<li><a href="#orgf67729c">1.3. Fortran</a></li>
|
||||
<li><a href="#org3782d36">1.1. Python</a></li>
|
||||
<li><a href="#org040dd70">1.2. C</a></li>
|
||||
<li><a href="#org17e132f">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30c2181">2. Fortran</a>
|
||||
<li><a href="#org2aa5a50">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org280d196">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgd047452">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org4bab085">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0a48777">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd53208" class="outline-2">
|
||||
<h2 id="orgfd53208"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgc0fc857" class="outline-2">
|
||||
<h2 id="orgc0fc857"><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-orga3beb57" class="outline-3">
|
||||
<h3 id="orga3beb57"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org3782d36" class="outline-3">
|
||||
<h3 id="org3782d36"><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-org6c52ea6" class="outline-3">
|
||||
<h3 id="org6c52ea6"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org040dd70" class="outline-3">
|
||||
<h3 id="org040dd70"><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-orgf67729c" class="outline-3">
|
||||
<h3 id="orgf67729c"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org17e132f" class="outline-3">
|
||||
<h3 id="org17e132f"><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-org30c2181" class="outline-2">
|
||||
<h2 id="org30c2181"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org2aa5a50" class="outline-2">
|
||||
<h2 id="org2aa5a50"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org280d196" class="outline-3">
|
||||
<h3 id="org280d196"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org4bab085" class="outline-3">
|
||||
<h3 id="org4bab085"><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="orgc7603c6"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgb279425"><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-orgd047452" class="outline-3">
|
||||
<h3 id="orgd047452"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org0a48777" class="outline-3">
|
||||
<h3 id="org0a48777"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgdaac36c">1. Context</a>
|
||||
<li><a href="#org4f2e33a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org83647f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org6839159">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcdca9ad">1.1. Data structure</a></li>
|
||||
<li><a href="#org6c99ff0">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2dab6c2">2. Computation</a>
|
||||
<li><a href="#org2051fd8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org223d9a9">2.1. Kinetic energy</a>
|
||||
<li><a href="#org12a84d2">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org55aa9e3">2.1.1. Get</a></li>
|
||||
<li><a href="#org8337e7e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1d49b96">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgda94a46">2.1.4. Test</a></li>
|
||||
<li><a href="#org8077f5c">2.1.1. Get</a></li>
|
||||
<li><a href="#org9018f88">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga62dca7">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1282385">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc841beb">2.2. Potential energy</a>
|
||||
<li><a href="#org2efe45d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org96fa33b">2.2.1. Get</a></li>
|
||||
<li><a href="#org84ec6c7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc3f7b57">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7bfae4a">2.2.4. Test</a></li>
|
||||
<li><a href="#orgbd4e906">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdb49216">2.2.2. Provide</a></li>
|
||||
<li><a href="#org431ce34">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6d29294">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23d4c4c">2.3. Local energy</a>
|
||||
<li><a href="#orgd41ec92">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0e1cefa">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf5556a7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org0ab5a32">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgfe00eac">2.3.4. Test</a></li>
|
||||
<li><a href="#orgad93b93">2.3.1. Get</a></li>
|
||||
<li><a href="#orge9c4bf6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8eda9cc">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org024a456">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd669a67">2.4. Drift vector</a>
|
||||
<li><a href="#org6ddaa2b">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgae0d230">2.4.1. Get</a></li>
|
||||
<li><a href="#org164ab69">2.4.2. Provide</a></li>
|
||||
<li><a href="#org89a9108">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org9ad01d2">2.4.4. Test</a></li>
|
||||
<li><a href="#org53d0288">2.4.1. Get</a></li>
|
||||
<li><a href="#org7f164a0">2.4.2. Provide</a></li>
|
||||
<li><a href="#org8298ae8">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5422b39">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-orgdaac36c" class="outline-2">
|
||||
<h2 id="orgdaac36c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4f2e33a" class="outline-2">
|
||||
<h2 id="org4f2e33a"><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-org83647f3" class="outline-3">
|
||||
<h3 id="org83647f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcdca9ad" class="outline-3">
|
||||
<h3 id="orgcdca9ad"><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-org6839159" class="outline-3">
|
||||
<h3 id="org6839159"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6c99ff0" class="outline-3">
|
||||
<h3 id="org6c99ff0"><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-org2dab6c2" class="outline-2">
|
||||
<h2 id="org2dab6c2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2051fd8" class="outline-2">
|
||||
<h2 id="org2051fd8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org223d9a9" class="outline-3">
|
||||
<h3 id="org223d9a9"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org12a84d2" class="outline-3">
|
||||
<h3 id="org12a84d2"><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-org55aa9e3" class="outline-4">
|
||||
<h4 id="org55aa9e3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8077f5c" class="outline-4">
|
||||
<h4 id="org8077f5c"><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-org8337e7e" class="outline-4">
|
||||
<h4 id="org8337e7e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org9018f88" class="outline-4">
|
||||
<h4 id="org9018f88"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d49b96" class="outline-4">
|
||||
<h4 id="org1d49b96"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga62dca7" class="outline-4">
|
||||
<h4 id="orga62dca7"><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="orgbef3993" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14f28d7" 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-orgda94a46" class="outline-4">
|
||||
<h4 id="orgda94a46"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org1282385" class="outline-4">
|
||||
<h4 id="org1282385"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc841beb" class="outline-3">
|
||||
<h3 id="orgc841beb"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org2efe45d" class="outline-3">
|
||||
<h3 id="org2efe45d"><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-org96fa33b" class="outline-4">
|
||||
<h4 id="org96fa33b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbd4e906" class="outline-4">
|
||||
<h4 id="orgbd4e906"><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-org84ec6c7" class="outline-4">
|
||||
<h4 id="org84ec6c7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdb49216" class="outline-4">
|
||||
<h4 id="orgdb49216"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3f7b57" class="outline-4">
|
||||
<h4 id="orgc3f7b57"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org431ce34" class="outline-4">
|
||||
<h4 id="org431ce34"><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="orgf47b4ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc54a390" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bfae4a" class="outline-4">
|
||||
<h4 id="org7bfae4a"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org6d29294" class="outline-4">
|
||||
<h4 id="org6d29294"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org23d4c4c" class="outline-3">
|
||||
<h3 id="org23d4c4c"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgd41ec92" class="outline-3">
|
||||
<h3 id="orgd41ec92"><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-org0e1cefa" class="outline-4">
|
||||
<h4 id="org0e1cefa"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgad93b93" class="outline-4">
|
||||
<h4 id="orgad93b93"><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-orgf5556a7" class="outline-4">
|
||||
<h4 id="orgf5556a7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orge9c4bf6" class="outline-4">
|
||||
<h4 id="orge9c4bf6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ab5a32" class="outline-4">
|
||||
<h4 id="org0ab5a32"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org8eda9cc" class="outline-4">
|
||||
<h4 id="org8eda9cc"><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="orgf33ed43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd070902" 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-orgfe00eac" class="outline-4">
|
||||
<h4 id="orgfe00eac"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org024a456" class="outline-4">
|
||||
<h4 id="org024a456"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd669a67" class="outline-3">
|
||||
<h3 id="orgd669a67"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6ddaa2b" class="outline-3">
|
||||
<h3 id="org6ddaa2b"><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-orgae0d230" class="outline-4">
|
||||
<h4 id="orgae0d230"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org53d0288" class="outline-4">
|
||||
<h4 id="org53d0288"><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-org164ab69" class="outline-4">
|
||||
<h4 id="org164ab69"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7f164a0" class="outline-4">
|
||||
<h4 id="org7f164a0"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a9108" class="outline-4">
|
||||
<h4 id="org89a9108"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org8298ae8" class="outline-4">
|
||||
<h4 id="org8298ae8"><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="org2a9e7be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org649449c" 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-org9ad01d2" class="outline-4">
|
||||
<h4 id="org9ad01d2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org5422b39" class="outline-4">
|
||||
<h4 id="org5422b39"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#orgd726495">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8a8a9c0">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2a9acf5">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org24c43bc">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org6fe4ad6">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7e4b0a0">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org21dfbc2">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org469d645">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd726495" class="outline-2">
|
||||
<h2 id="orgd726495"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org6fe4ad6" class="outline-2">
|
||||
<h2 id="org6fe4ad6"><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-org8a8a9c0" class="outline-2">
|
||||
<h2 id="org8a8a9c0"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7e4b0a0" class="outline-2">
|
||||
<h2 id="org7e4b0a0"><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-org2a9acf5" class="outline-2">
|
||||
<h2 id="org2a9acf5"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org21dfbc2" class="outline-2">
|
||||
<h2 id="org21dfbc2"><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-org24c43bc" class="outline-2">
|
||||
<h2 id="org24c43bc"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org469d645" class="outline-2">
|
||||
<h2 id="org469d645"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org16d93e7">1. Context</a>
|
||||
<li><a href="#orgff94105">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org04b2bdd">1.1. Data structure</a></li>
|
||||
<li><a href="#org62fdf37">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0980c34">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org0475a51">1.4. Access functions</a>
|
||||
<li><a href="#orge46a3ef">1.1. Data structure</a></li>
|
||||
<li><a href="#orgff33743">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4dbd5ec">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb9e456f">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org650d611">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7b8ec16">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f5eb6c">1.5. Update</a>
|
||||
<li><a href="#org2296933">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgc206571">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org1dababf">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga55048d">2. Computation</a>
|
||||
<li><a href="#org82b6284">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org04d72de">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org10fd2f0">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgf887d13">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org7123720">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf794b18">2.2.1. Get</a></li>
|
||||
<li><a href="#org04a7fd6">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf61220e">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf353eec">2.2.4. HPC version</a>
|
||||
<li><a href="#org9caba5c">2.2.1. Get</a></li>
|
||||
<li><a href="#org9b4ad79">2.2.2. Provide</a></li>
|
||||
<li><a href="#org00ae8bc">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgaa07fa6">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org9f346b3">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org48b4594">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org91e2f83">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgdc362d3">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ff2c21">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org89f04de">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgc628bc6">2.3.1. Get</a></li>
|
||||
<li><a href="#org61c142a">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge4da13e">2.3.3. Compute</a></li>
|
||||
<li><a href="#org2aec0ba">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdeeb829">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc3725e6">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c59b41">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orga57e927">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org12c55c0">2.4.1. Compute</a></li>
|
||||
<li><a href="#org196fa8e">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org4d8feee">2.4.1. Compute</a></li>
|
||||
<li><a href="#org55bf600">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org711cd95">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org9b7daaa">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0ae39e">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb734cb8">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgc75fd41">2.5.1. Compute</a></li>
|
||||
<li><a href="#org0dec57d">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bf36cc">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgd09a093">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org8d2b489">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org6ded320">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf226f6f">2.7. Test</a></li>
|
||||
<li><a href="#org0b96be9">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16d93e7" class="outline-2">
|
||||
<h2 id="org16d93e7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgff94105" class="outline-2">
|
||||
<h2 id="orgff94105"><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-org04b2bdd" class="outline-3">
|
||||
<h3 id="org04b2bdd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge46a3ef" class="outline-3">
|
||||
<h3 id="orge46a3ef"><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-org62fdf37" class="outline-3">
|
||||
<h3 id="org62fdf37"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgff33743" class="outline-3">
|
||||
<h3 id="orgff33743"><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-org0980c34" class="outline-3">
|
||||
<h3 id="org0980c34"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org4dbd5ec" class="outline-3">
|
||||
<h3 id="org4dbd5ec"><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-org0475a51" class="outline-3">
|
||||
<h3 id="org0475a51"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgb9e456f" class="outline-3">
|
||||
<h3 id="orgb9e456f"><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-org650d611" class="outline-4">
|
||||
<h4 id="org650d611"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7b8ec16" class="outline-4">
|
||||
<h4 id="org7b8ec16"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f5eb6c" class="outline-3">
|
||||
<h3 id="org3f5eb6c"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org2296933" class="outline-3">
|
||||
<h3 id="org2296933"><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-orgc206571" class="outline-4">
|
||||
<h4 id="orgc206571"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1dababf" class="outline-4">
|
||||
<h4 id="org1dababf"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga55048d" class="outline-2">
|
||||
<h2 id="orga55048d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org82b6284" class="outline-2">
|
||||
<h2 id="org82b6284"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org04d72de" class="outline-3">
|
||||
<h3 id="org04d72de"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgf887d13" class="outline-3">
|
||||
<h3 id="orgf887d13"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org10fd2f0" class="outline-3">
|
||||
<h3 id="org10fd2f0"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org7123720" class="outline-3">
|
||||
<h3 id="org7123720"><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-orgf794b18" class="outline-4">
|
||||
<h4 id="orgf794b18"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9caba5c" class="outline-4">
|
||||
<h4 id="org9caba5c"><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-org04a7fd6" class="outline-4">
|
||||
<h4 id="org04a7fd6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9b4ad79" class="outline-4">
|
||||
<h4 id="org9b4ad79"><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-orgf61220e" class="outline-4">
|
||||
<h4 id="orgf61220e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org00ae8bc" class="outline-4">
|
||||
<h4 id="org00ae8bc"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb4d9ae3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44d1ae6" 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-orgf353eec" class="outline-4">
|
||||
<h4 id="orgf353eec"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgaa07fa6" class="outline-4">
|
||||
<h4 id="orgaa07fa6"><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-org9f346b3" class="outline-5">
|
||||
<h5 id="org9f346b3"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org91e2f83" class="outline-5">
|
||||
<h5 id="org91e2f83"><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-org48b4594" class="outline-5">
|
||||
<h5 id="org48b4594"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgdc362d3" class="outline-5">
|
||||
<h5 id="orgdc362d3"><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-org8ff2c21" class="outline-3">
|
||||
<h3 id="org8ff2c21"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org89f04de" class="outline-3">
|
||||
<h3 id="org89f04de"><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-orgc628bc6" class="outline-4">
|
||||
<h4 id="orgc628bc6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2aec0ba" class="outline-4">
|
||||
<h4 id="org2aec0ba"><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-org61c142a" class="outline-4">
|
||||
<h4 id="org61c142a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdeeb829" class="outline-4">
|
||||
<h4 id="orgdeeb829"><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-orge4da13e" class="outline-4">
|
||||
<h4 id="orge4da13e"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc3725e6" class="outline-4">
|
||||
<h4 id="orgc3725e6"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org26492bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d40268" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c59b41" class="outline-3">
|
||||
<h3 id="org9c59b41"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orga57e927" class="outline-3">
|
||||
<h3 id="orga57e927"><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-org12c55c0" class="outline-4">
|
||||
<h4 id="org12c55c0"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org4d8feee" class="outline-4">
|
||||
<h4 id="org4d8feee"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org3b20a27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c0f76f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org196fa8e" class="outline-4">
|
||||
<h4 id="org196fa8e"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org55bf600" class="outline-4">
|
||||
<h4 id="org55bf600"><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
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711cd95" class="outline-3">
|
||||
<h3 id="org711cd95"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org9b7daaa" class="outline-3">
|
||||
<h3 id="org9b7daaa"><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-orgd0ae39e" class="outline-4">
|
||||
<h4 id="orgd0ae39e"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgc75fd41" class="outline-4">
|
||||
<h4 id="orgc75fd41"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org54d6ecc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff90138" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb734cb8" class="outline-4">
|
||||
<h4 id="orgb734cb8"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0dec57d" class="outline-4">
|
||||
<h4 id="org0dec57d"><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
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bf36cc" class="outline-3">
|
||||
<h3 id="org0bf36cc"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgd09a093" class="outline-3">
|
||||
<h3 id="orgd09a093"><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
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d2b489" class="outline-4">
|
||||
<h4 id="org8d2b489"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6ded320" class="outline-4">
|
||||
<h4 id="org6ded320"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf226f6f" class="outline-3">
|
||||
<h3 id="orgf226f6f"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org0b96be9" class="outline-3">
|
||||
<h3 id="org0b96be9"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org9759eea">1. Context</a>
|
||||
<li><a href="#org9ad5bfc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6fcf512">1.1. Data structure</a></li>
|
||||
<li><a href="#org6040cbc">1.2. Access functions</a></li>
|
||||
<li><a href="#org7dc3681">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb442c1f">1.4. Test</a></li>
|
||||
<li><a href="#org4e118a4">1.1. Data structure</a></li>
|
||||
<li><a href="#org213887d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf7fdae5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2716199">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org96c608c">2. Computation</a>
|
||||
<li><a href="#org2c48abe">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge6311fa">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org12b7a2d">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga1ec0cc">2.1.1. Get</a></li>
|
||||
<li><a href="#org97bc96c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org933df8b">2.1.3. Test</a></li>
|
||||
<li><a href="#orge72081a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaaf49f6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge12057b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39e7efa">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org7b3fa38">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa73768">2.2.1. Get</a></li>
|
||||
<li><a href="#org4800009">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4253cb5">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd25d292">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfcd1edb">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb061565">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-org9759eea" class="outline-2">
|
||||
<h2 id="org9759eea"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9ad5bfc" class="outline-2">
|
||||
<h2 id="org9ad5bfc"><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-org6fcf512" class="outline-3">
|
||||
<h3 id="org6fcf512"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4e118a4" class="outline-3">
|
||||
<h3 id="org4e118a4"><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-org6040cbc" class="outline-3">
|
||||
<h3 id="org6040cbc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org213887d" class="outline-3">
|
||||
<h3 id="org213887d"><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-org7dc3681" class="outline-3">
|
||||
<h3 id="org7dc3681"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf7fdae5" class="outline-3">
|
||||
<h3 id="orgf7fdae5"><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-orgb442c1f" class="outline-3">
|
||||
<h3 id="orgb442c1f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2716199" class="outline-3">
|
||||
<h3 id="org2716199"><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-org96c608c" class="outline-2">
|
||||
<h2 id="org96c608c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2c48abe" class="outline-2">
|
||||
<h2 id="org2c48abe"><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-orge6311fa" class="outline-3">
|
||||
<h3 id="orge6311fa"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org12b7a2d" class="outline-3">
|
||||
<h3 id="org12b7a2d"><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-orga1ec0cc" class="outline-4">
|
||||
<h4 id="orga1ec0cc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge72081a" class="outline-4">
|
||||
<h4 id="orge72081a"><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-org97bc96c" class="outline-4">
|
||||
<h4 id="org97bc96c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaaf49f6" class="outline-4">
|
||||
<h4 id="orgaaf49f6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd4fb120" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org548a7b0" 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-org933df8b" class="outline-4">
|
||||
<h4 id="org933df8b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge12057b" class="outline-4">
|
||||
<h4 id="orge12057b"><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-org39e7efa" class="outline-3">
|
||||
<h3 id="org39e7efa"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org7b3fa38" class="outline-3">
|
||||
<h3 id="org7b3fa38"><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-orgaa73768" class="outline-4">
|
||||
<h4 id="orgaa73768"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd25d292" class="outline-4">
|
||||
<h4 id="orgd25d292"><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-org4800009" class="outline-4">
|
||||
<h4 id="org4800009"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfcd1edb" class="outline-4">
|
||||
<h4 id="orgfcd1edb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org4f4b033" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa118e2" 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-org4253cb5" class="outline-4">
|
||||
<h4 id="org4253cb5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb061565" class="outline-4">
|
||||
<h4 id="orgb061565"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org1f1db59">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org06ea38d">2. Precision</a></li>
|
||||
<li><a href="#org9715e98">3. Range</a></li>
|
||||
<li><a href="#orge6c97e2">4. Helper functions</a>
|
||||
<li><a href="#org6f6a96d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga2d9678">2. Precision</a></li>
|
||||
<li><a href="#orgbd3eb96">3. Range</a></li>
|
||||
<li><a href="#org054f609">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org10901f8">4.1. Epsilon</a></li>
|
||||
<li><a href="#org8e8e3ae">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org7eb0409">4.1. Epsilon</a></li>
|
||||
<li><a href="#org79f1ce3">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda7ec52">5. Approximate functions</a>
|
||||
<li><a href="#org8434ec4">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1577f8">5.1. Exponential</a></li>
|
||||
<li><a href="#org248d3ce">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-org1f1db59" class="outline-2">
|
||||
<h2 id="org1f1db59"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org6f6a96d" class="outline-2">
|
||||
<h2 id="org6f6a96d"><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="org592c51d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf92b570" 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-org06ea38d" class="outline-2">
|
||||
<h2 id="org06ea38d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orga2d9678" class="outline-2">
|
||||
<h2 id="orga2d9678"><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-org9715e98" class="outline-2">
|
||||
<h2 id="org9715e98"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgbd3eb96" class="outline-2">
|
||||
<h2 id="orgbd3eb96"><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-orge6c97e2" class="outline-2">
|
||||
<h2 id="orge6c97e2"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org054f609" class="outline-2">
|
||||
<h2 id="org054f609"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org10901f8" class="outline-3">
|
||||
<h3 id="org10901f8"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org7eb0409" class="outline-3">
|
||||
<h3 id="org7eb0409"><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-org8e8e3ae" class="outline-3">
|
||||
<h3 id="org8e8e3ae"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org79f1ce3" class="outline-3">
|
||||
<h3 id="org79f1ce3"><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-orgda7ec52" class="outline-2">
|
||||
<h2 id="orgda7ec52"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org8434ec4" class="outline-2">
|
||||
<h2 id="org8434ec4"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgd1577f8" class="outline-3">
|
||||
<h3 id="orgd1577f8"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org248d3ce" class="outline-3">
|
||||
<h3 id="org248d3ce"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org15d9e63">1. Context</a>
|
||||
<li><a href="#org8cc0f0e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org890dba2">1.1. Data structure</a></li>
|
||||
<li><a href="#org4fdb4ea">1.2. Access functions</a>
|
||||
<li><a href="#org1ccc3c9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd1c18ba">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2376b7b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga5d56bb">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org1f62dc4">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge0351e0">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0762339">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfbe6e07">1.4. Test</a></li>
|
||||
<li><a href="#orgf74ddef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6a6be47">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15d9e63" class="outline-2">
|
||||
<h2 id="org15d9e63"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8cc0f0e" class="outline-2">
|
||||
<h2 id="org8cc0f0e"><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-org890dba2" class="outline-3">
|
||||
<h3 id="org890dba2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1ccc3c9" class="outline-3">
|
||||
<h3 id="org1ccc3c9"><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-org4fdb4ea" class="outline-3">
|
||||
<h3 id="org4fdb4ea"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd1c18ba" class="outline-3">
|
||||
<h3 id="orgd1c18ba"><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-org2376b7b" class="outline-4">
|
||||
<h4 id="org2376b7b"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org1f62dc4" class="outline-4">
|
||||
<h4 id="org1f62dc4"><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-orga5d56bb" class="outline-4">
|
||||
<h4 id="orga5d56bb"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orge0351e0" class="outline-4">
|
||||
<h4 id="orge0351e0"><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-org0762339" class="outline-3">
|
||||
<h3 id="org0762339"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf74ddef" class="outline-3">
|
||||
<h3 id="orgf74ddef"><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-orgfbe6e07" class="outline-3">
|
||||
<h3 id="orgfbe6e07"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6a6be47" class="outline-3">
|
||||
<h3 id="org6a6be47"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org4e2cfc2">1. Headers</a></li>
|
||||
<li><a href="#orgaea73d7">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgc14eaee">1. Headers</a></li>
|
||||
<li><a href="#org3aab46e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org448a67a">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org1fd387d">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd8bcfd5">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgcf5f407">2.1.2. API</a></li>
|
||||
<li><a href="#orgf31a021">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org1d792c1">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5836c3b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org20e9f1d">2.1.2. API</a></li>
|
||||
<li><a href="#org26a4e82">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orge2eb2f7">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa7a4b2">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org013fdea">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga674c62">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf6b2102">2.1.6. C sources</a></li>
|
||||
<li><a href="#org0bad9e3">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0d8129d">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgd53d494">2.1.9. Tests</a></li>
|
||||
<li><a href="#org922eedd">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf6bf0cc">2.1.6. C sources</a></li>
|
||||
<li><a href="#orge08a619">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org050c55d">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgbfbd67d">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c01e85">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org8417037">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org19e4ec3">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org0c08539">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9d9624b">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org053a379">3.1.2. API</a></li>
|
||||
<li><a href="#orgeb334f6">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgedb5352">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgda87049">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4d1ba82">3.1.2. API</a></li>
|
||||
<li><a href="#orgc8f1a3d">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org358954c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd608bb5">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgf7a1ca8">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga98162f">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge4c78c0">3.1.6. C sources</a></li>
|
||||
<li><a href="#org1036026">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge94be14">3.1.8. Performance</a></li>
|
||||
<li><a href="#org5626405">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org16e33fd">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb1cee56">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8a9e766">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25c2fc9">4. Woodbury 2x2</a>
|
||||
<li><a href="#org8efece0">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org8b455c6">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org57cf969">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1b4a273">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org202cd16">4.1.2. API</a></li>
|
||||
<li><a href="#org5c55216">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgdb997b6">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgad0ca27">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org0fdc4ae">4.1.2. API</a></li>
|
||||
<li><a href="#orgfd6bf4b">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org68f2623">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf05dbf">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgaace869">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcababb6">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org58ff244">4.1.6. C sources</a></li>
|
||||
<li><a href="#org6ac8cce">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org90996b9">4.1.8. Performance</a></li>
|
||||
<li><a href="#org58a7675">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgaf7cc44">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfdfb7ca">4.1.6. C sources</a></li>
|
||||
<li><a href="#org2080bd5">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1b92de8">4.1.8. Performance</a></li>
|
||||
<li><a href="#org571f1ac">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde83238">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgabd1aed">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org075ee07">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgf487b79">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7eb0c33">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org4051f07">5.1.2. API</a></li>
|
||||
<li><a href="#org331702d">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org6d4497b">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge2b65fd">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfc0749e">5.1.2. API</a></li>
|
||||
<li><a href="#org92b1ef6">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orga99ebbd">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orga87cbf1">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9367116">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02e69ab">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc877a86">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgf4868b3">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4facfc9">5.1.8. Performance</a></li>
|
||||
<li><a href="#org942ad3a">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgf903dc7">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1e0db55">5.1.6. C sources</a></li>
|
||||
<li><a href="#org9a25786">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org38c7abc">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgb65eb80">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9bf3b5">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org2aaedfe">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5486e98">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgc5aea9c">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3c19f93">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orge403c7f">6.1.2. API</a></li>
|
||||
<li><a href="#org58905af">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org8480f3a">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgd27b4a5">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org623b676">6.1.2. API</a></li>
|
||||
<li><a href="#orgee3ed8f">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org8033d88">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org5e368b3">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org07c6837">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bbf182">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7d975fb">6.1.6. C source</a></li>
|
||||
<li><a href="#org8469d3f">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb579195">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgcf079d9">6.1.9. Test</a></li>
|
||||
<li><a href="#org8d6f3a9">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0910cd2">6.1.6. C source</a></li>
|
||||
<li><a href="#org8f67927">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3170c17">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org0f4d9be">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org955ade8">7. End of files</a></li>
|
||||
<li><a href="#org382e8ee">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e2cfc2" class="outline-2">
|
||||
<h2 id="org4e2cfc2"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgc14eaee" class="outline-2">
|
||||
<h2 id="orgc14eaee"><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-orgaea73d7" class="outline-2">
|
||||
<h2 id="orgaea73d7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org3aab46e" class="outline-2">
|
||||
<h2 id="org3aab46e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org448a67a" class="outline-3">
|
||||
<h3 id="org448a67a"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org1fd387d" class="outline-3">
|
||||
<h3 id="org1fd387d"><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-orgd8bcfd5" class="outline-4">
|
||||
<h4 id="orgd8bcfd5"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5836c3b" class="outline-4">
|
||||
<h4 id="org5836c3b"><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-orgcf5f407" class="outline-4">
|
||||
<h4 id="orgcf5f407"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org20e9f1d" class="outline-4">
|
||||
<h4 id="org20e9f1d"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org697f7c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8cf2d52" 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-orgf31a021" class="outline-4">
|
||||
<h4 id="orgf31a021"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org26a4e82" class="outline-4">
|
||||
<h4 id="org26a4e82"><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-org1d792c1" class="outline-4">
|
||||
<h4 id="org1d792c1"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge2eb2f7" class="outline-4">
|
||||
<h4 id="orge2eb2f7"><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-orgaa7a4b2" class="outline-5">
|
||||
<h5 id="orgaa7a4b2"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org013fdea" class="outline-5">
|
||||
<h5 id="org013fdea"><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-orga674c62" class="outline-4">
|
||||
<h4 id="orga674c62"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org922eedd" class="outline-4">
|
||||
<h4 id="org922eedd"><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-orgf6b2102" class="outline-4">
|
||||
<h4 id="orgf6b2102"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf6bf0cc" class="outline-4">
|
||||
<h4 id="orgf6bf0cc"><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="org3bb684b"><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="org3440456"><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="org12cb6fc"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge162462"><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="org6b848c6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgce20dbf"><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-org0bad9e3" class="outline-4">
|
||||
<h4 id="org0bad9e3"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orge08a619" class="outline-4">
|
||||
<h4 id="orge08a619"><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-org0d8129d" class="outline-4">
|
||||
<h4 id="org0d8129d"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org050c55d" class="outline-4">
|
||||
<h4 id="org050c55d"><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-orgd53d494" class="outline-4">
|
||||
<h4 id="orgd53d494"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgbfbd67d" class="outline-4">
|
||||
<h4 id="orgbfbd67d"><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-org8c01e85" class="outline-2">
|
||||
<h2 id="org8c01e85"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org8417037" class="outline-2">
|
||||
<h2 id="org8417037"><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-org19e4ec3" class="outline-3">
|
||||
<h3 id="org19e4ec3"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org0c08539" class="outline-3">
|
||||
<h3 id="org0c08539"><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-org9d9624b" class="outline-4">
|
||||
<h4 id="org9d9624b"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgda87049" class="outline-4">
|
||||
<h4 id="orgda87049"><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-org053a379" class="outline-4">
|
||||
<h4 id="org053a379"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org4d1ba82" class="outline-4">
|
||||
<h4 id="org4d1ba82"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org7717801" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ee1d56" 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-orgeb334f6" class="outline-4">
|
||||
<h4 id="orgeb334f6"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgc8f1a3d" class="outline-4">
|
||||
<h4 id="orgc8f1a3d"><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-orgedb5352" class="outline-4">
|
||||
<h4 id="orgedb5352"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org358954c" class="outline-4">
|
||||
<h4 id="org358954c"><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-orgd608bb5" class="outline-5">
|
||||
<h5 id="orgd608bb5"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf7a1ca8" class="outline-5">
|
||||
<h5 id="orgf7a1ca8"><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-orga98162f" class="outline-4">
|
||||
<h4 id="orga98162f"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org5626405" class="outline-4">
|
||||
<h4 id="org5626405"><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-orge4c78c0" class="outline-4">
|
||||
<h4 id="orge4c78c0"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org16e33fd" class="outline-4">
|
||||
<h4 id="org16e33fd"><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="org6e9a515"><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="org3d8e5d0"><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="org3f67e65"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge7a92e0"><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="org540d2e4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5d17739"><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-org1036026" class="outline-4">
|
||||
<h4 id="org1036026"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb1cee56" class="outline-4">
|
||||
<h4 id="orgb1cee56"><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-orge94be14" class="outline-4">
|
||||
<h4 id="orge94be14"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8a9e766" class="outline-4">
|
||||
<h4 id="org8a9e766"><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-org25c2fc9" class="outline-2">
|
||||
<h2 id="org25c2fc9"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org8efece0" class="outline-2">
|
||||
<h2 id="org8efece0"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org8b455c6" class="outline-3">
|
||||
<h3 id="org8b455c6"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org57cf969" class="outline-3">
|
||||
<h3 id="org57cf969"><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-org1b4a273" class="outline-4">
|
||||
<h4 id="org1b4a273"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgad0ca27" class="outline-4">
|
||||
<h4 id="orgad0ca27"><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-org202cd16" class="outline-4">
|
||||
<h4 id="org202cd16"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org0fdc4ae" class="outline-4">
|
||||
<h4 id="org0fdc4ae"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgcdc717e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d649f1" 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-org5c55216" class="outline-4">
|
||||
<h4 id="org5c55216"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfd6bf4b" class="outline-4">
|
||||
<h4 id="orgfd6bf4b"><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-orgdb997b6" class="outline-4">
|
||||
<h4 id="orgdb997b6"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org68f2623" class="outline-4">
|
||||
<h4 id="org68f2623"><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-orgcf05dbf" class="outline-5">
|
||||
<h5 id="orgcf05dbf"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgaace869" class="outline-5">
|
||||
<h5 id="orgaace869"><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-orgcababb6" class="outline-4">
|
||||
<h4 id="orgcababb6"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgaf7cc44" class="outline-4">
|
||||
<h4 id="orgaf7cc44"><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-org58ff244" class="outline-4">
|
||||
<h4 id="org58ff244"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgfdfb7ca" class="outline-4">
|
||||
<h4 id="orgfdfb7ca"><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="org16b0d43"><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="org6d746ec"><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-org6ac8cce" class="outline-4">
|
||||
<h4 id="org6ac8cce"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org2080bd5" class="outline-4">
|
||||
<h4 id="org2080bd5"><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-org90996b9" class="outline-4">
|
||||
<h4 id="org90996b9"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org1b92de8" class="outline-4">
|
||||
<h4 id="org1b92de8"><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-org58a7675" class="outline-4">
|
||||
<h4 id="org58a7675"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org571f1ac" class="outline-4">
|
||||
<h4 id="org571f1ac"><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-orgde83238" class="outline-2">
|
||||
<h2 id="orgde83238"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgabd1aed" class="outline-2">
|
||||
<h2 id="orgabd1aed"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org075ee07" class="outline-3">
|
||||
<h3 id="org075ee07"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgf487b79" class="outline-3">
|
||||
<h3 id="orgf487b79"><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-org7eb0c33" class="outline-4">
|
||||
<h4 id="org7eb0c33"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge2b65fd" class="outline-4">
|
||||
<h4 id="orge2b65fd"><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-org4051f07" class="outline-4">
|
||||
<h4 id="org4051f07"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgfc0749e" class="outline-4">
|
||||
<h4 id="orgfc0749e"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org0067a77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9541777" 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-org331702d" class="outline-4">
|
||||
<h4 id="org331702d"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org92b1ef6" class="outline-4">
|
||||
<h4 id="org92b1ef6"><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-org6d4497b" class="outline-4">
|
||||
<h4 id="org6d4497b"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga99ebbd" class="outline-4">
|
||||
<h4 id="orga99ebbd"><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-orga87cbf1" class="outline-5">
|
||||
<h5 id="orga87cbf1"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9367116" class="outline-5">
|
||||
<h5 id="org9367116"><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-org02e69ab" class="outline-4">
|
||||
<h4 id="org02e69ab"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf903dc7" class="outline-4">
|
||||
<h4 id="orgf903dc7"><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-orgc877a86" class="outline-4">
|
||||
<h4 id="orgc877a86"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org1e0db55" class="outline-4">
|
||||
<h4 id="org1e0db55"><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="orgdb3832c"><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="org3bf541c"><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-orgf4868b3" class="outline-4">
|
||||
<h4 id="orgf4868b3"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org9a25786" class="outline-4">
|
||||
<h4 id="org9a25786"><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-org4facfc9" class="outline-4">
|
||||
<h4 id="org4facfc9"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org38c7abc" class="outline-4">
|
||||
<h4 id="org38c7abc"><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-org942ad3a" class="outline-4">
|
||||
<h4 id="org942ad3a"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgb65eb80" class="outline-4">
|
||||
<h4 id="orgb65eb80"><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-orgd9bf3b5" class="outline-2">
|
||||
<h2 id="orgd9bf3b5"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org2aaedfe" class="outline-2">
|
||||
<h2 id="org2aaedfe"><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-org5486e98" class="outline-3">
|
||||
<h3 id="org5486e98"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgc5aea9c" class="outline-3">
|
||||
<h3 id="orgc5aea9c"><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-org3c19f93" class="outline-4">
|
||||
<h4 id="org3c19f93"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgd27b4a5" class="outline-4">
|
||||
<h4 id="orgd27b4a5"><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-orge403c7f" class="outline-4">
|
||||
<h4 id="orge403c7f"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org623b676" class="outline-4">
|
||||
<h4 id="org623b676"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org100edd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f64d52" 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-org58905af" class="outline-4">
|
||||
<h4 id="org58905af"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgee3ed8f" class="outline-4">
|
||||
<h4 id="orgee3ed8f"><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-org8480f3a" class="outline-4">
|
||||
<h4 id="org8480f3a"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org8033d88" class="outline-4">
|
||||
<h4 id="org8033d88"><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-org5e368b3" class="outline-5">
|
||||
<h5 id="org5e368b3"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org07c6837" class="outline-5">
|
||||
<h5 id="org07c6837"><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-org4bbf182" class="outline-4">
|
||||
<h4 id="org4bbf182"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8d6f3a9" class="outline-4">
|
||||
<h4 id="org8d6f3a9"><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-org7d975fb" class="outline-4">
|
||||
<h4 id="org7d975fb"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org0910cd2" class="outline-4">
|
||||
<h4 id="org0910cd2"><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="orge2b981a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgdbc5210"><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-org8469d3f" class="outline-4">
|
||||
<h4 id="org8469d3f"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org8f67927" class="outline-4">
|
||||
<h4 id="org8f67927"><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-orgb579195" class="outline-4">
|
||||
<h4 id="orgb579195"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org3170c17" class="outline-4">
|
||||
<h4 id="org3170c17"><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-orgcf079d9" class="outline-4">
|
||||
<h4 id="orgcf079d9"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org0f4d9be" class="outline-4">
|
||||
<h4 id="org0f4d9be"><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-org955ade8" class="outline-2">
|
||||
<h2 id="org955ade8"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org382e8ee" class="outline-2">
|
||||
<h2 id="org382e8ee"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org075da04">1. CHBrClF</a>
|
||||
<li><a href="#orgf0db7e5">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5e40de">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd559914">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgde639c0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgfdd6b20">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org19f59a3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6ac97b8">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgdf3a861">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7133d03">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54ac2f9">2. N2</a>
|
||||
<li><a href="#orgd1ee988">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org38c0011">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org292ff2e">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org20719b2">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org5ce0334">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9431bef">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org02c1a14">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org075da04" class="outline-2">
|
||||
<h2 id="org075da04"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgf0db7e5" class="outline-2">
|
||||
<h2 id="orgf0db7e5"><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-orgc5e40de" class="outline-3">
|
||||
<h3 id="orgc5e40de"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org19f59a3" class="outline-3">
|
||||
<h3 id="org19f59a3"><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-orgd559914" class="outline-3">
|
||||
<h3 id="orgd559914"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org6ac97b8" class="outline-3">
|
||||
<h3 id="org6ac97b8"><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-orgde639c0" class="outline-3">
|
||||
<h3 id="orgde639c0"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgdf3a861" class="outline-3">
|
||||
<h3 id="orgdf3a861"><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-orgfdd6b20" class="outline-3">
|
||||
<h3 id="orgfdd6b20"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7133d03" class="outline-3">
|
||||
<h3 id="org7133d03"><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-org54ac2f9" class="outline-2">
|
||||
<h2 id="org54ac2f9"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd1ee988" class="outline-2">
|
||||
<h2 id="orgd1ee988"><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-org38c0011" class="outline-3">
|
||||
<h3 id="org38c0011"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org5ce0334" class="outline-3">
|
||||
<h3 id="org5ce0334"><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-org292ff2e" class="outline-3">
|
||||
<h3 id="org292ff2e"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9431bef" class="outline-3">
|
||||
<h3 id="org9431bef"><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-org20719b2" class="outline-3">
|
||||
<h3 id="org20719b2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org02c1a14" class="outline-3">
|
||||
<h3 id="org02c1a14"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org319bcf1">1. Local functions</a>
|
||||
<li><a href="#org284e372">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc57c54a">1.1. Open file</a></li>
|
||||
<li><a href="#orge978118">1.2. Electron</a></li>
|
||||
<li><a href="#org78bbfc9">1.3. Nucleus</a>
|
||||
<li><a href="#orga33da88">1.1. Open file</a></li>
|
||||
<li><a href="#org4bb7737">1.2. Electron</a></li>
|
||||
<li><a href="#org644d600">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8716ac">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1dbefe8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4a704e5">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org8369752">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgcf7f404">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org0ce4085">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga041b46">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org2e4f83f">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4b56a25">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga61d2ab">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org97e01af">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgd9857d4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org497d419">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0e6da27">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org92a5709">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org878c729">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org5f27692">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf7a68cc">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org4255354">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3a7302c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga08bf2a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga1d3d31">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orga7dd977">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org494476d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc1ff469">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org82c3124">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgcdfc9c7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org5520c51">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org29856fb">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org096ed61">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org57f0e85">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf28d5e4">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org55d17b0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org374f616">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgfb99e48">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1644d0b">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00d2b1c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org30dab81">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org3fb9e72">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org82a1165">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8f7ea39">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb413a42">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f208b6">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org70b9eef">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf212d3">2. Read everything</a></li>
|
||||
<li><a href="#org4d360e9">3. Test</a>
|
||||
<li><a href="#org162d1b8">2. Read everything</a></li>
|
||||
<li><a href="#orgfbfecff">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org12bfcca">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org9405683">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgcd16acc">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org89feb6c">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org7fb2d01">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org4e21145">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org58cca95">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5e3ffff">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-org319bcf1" class="outline-2">
|
||||
<h2 id="org319bcf1"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org284e372" class="outline-2">
|
||||
<h2 id="org284e372"><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-orgc57c54a" class="outline-3">
|
||||
<h3 id="orgc57c54a"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orga33da88" class="outline-3">
|
||||
<h3 id="orga33da88"><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-orge978118" class="outline-3">
|
||||
<h3 id="orge978118"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4bb7737" class="outline-3">
|
||||
<h3 id="org4bb7737"><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-org78bbfc9" class="outline-3">
|
||||
<h3 id="org78bbfc9"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org644d600" class="outline-3">
|
||||
<h3 id="org644d600"><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-orgb8716ac" class="outline-4">
|
||||
<h4 id="orgb8716ac"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org8369752" class="outline-4">
|
||||
<h4 id="org8369752"><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-org1dbefe8" class="outline-4">
|
||||
<h4 id="org1dbefe8"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgcf7f404" class="outline-4">
|
||||
<h4 id="orgcf7f404"><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-org4a704e5" class="outline-4">
|
||||
<h4 id="org4a704e5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org0ce4085" class="outline-4">
|
||||
<h4 id="org0ce4085"><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-orga041b46" class="outline-3">
|
||||
<h3 id="orga041b46"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org2e4f83f" class="outline-3">
|
||||
<h3 id="org2e4f83f"><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-org4b56a25" class="outline-4">
|
||||
<h4 id="org4b56a25"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orga7dd977" class="outline-4">
|
||||
<h4 id="orga7dd977"><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-orga61d2ab" class="outline-4">
|
||||
<h4 id="orga61d2ab"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org494476d" class="outline-4">
|
||||
<h4 id="org494476d"><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-org97e01af" class="outline-4">
|
||||
<h4 id="org97e01af"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgc1ff469" class="outline-4">
|
||||
<h4 id="orgc1ff469"><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-orgd9857d4" class="outline-4">
|
||||
<h4 id="orgd9857d4"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org82c3124" class="outline-4">
|
||||
<h4 id="org82c3124"><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-org497d419" class="outline-4">
|
||||
<h4 id="org497d419"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgcdfc9c7" class="outline-4">
|
||||
<h4 id="orgcdfc9c7"><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-org0e6da27" class="outline-4">
|
||||
<h4 id="org0e6da27"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org5520c51" class="outline-4">
|
||||
<h4 id="org5520c51"><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-org92a5709" class="outline-4">
|
||||
<h4 id="org92a5709"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org29856fb" class="outline-4">
|
||||
<h4 id="org29856fb"><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-org878c729" class="outline-4">
|
||||
<h4 id="org878c729"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org096ed61" class="outline-4">
|
||||
<h4 id="org096ed61"><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-org5f27692" class="outline-4">
|
||||
<h4 id="org5f27692"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org57f0e85" class="outline-4">
|
||||
<h4 id="org57f0e85"><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-orgf7a68cc" class="outline-4">
|
||||
<h4 id="orgf7a68cc"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf28d5e4" class="outline-4">
|
||||
<h4 id="orgf28d5e4"><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-org4255354" class="outline-4">
|
||||
<h4 id="org4255354"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org55d17b0" class="outline-4">
|
||||
<h4 id="org55d17b0"><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-org3a7302c" class="outline-4">
|
||||
<h4 id="org3a7302c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org374f616" class="outline-4">
|
||||
<h4 id="org374f616"><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-orga08bf2a" class="outline-4">
|
||||
<h4 id="orga08bf2a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgfb99e48" class="outline-4">
|
||||
<h4 id="orgfb99e48"><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-orga1d3d31" class="outline-4">
|
||||
<h4 id="orga1d3d31"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org1644d0b" class="outline-4">
|
||||
<h4 id="org1644d0b"><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-org00d2b1c" class="outline-3">
|
||||
<h3 id="org00d2b1c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org30dab81" class="outline-3">
|
||||
<h3 id="org30dab81"><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-org3fb9e72" class="outline-4">
|
||||
<h4 id="org3fb9e72"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8f7ea39" class="outline-4">
|
||||
<h4 id="org8f7ea39"><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-org82a1165" class="outline-4">
|
||||
<h4 id="org82a1165"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgb413a42" class="outline-4">
|
||||
<h4 id="orgb413a42"><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-org4f208b6" class="outline-3">
|
||||
<h3 id="org4f208b6"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org70b9eef" class="outline-3">
|
||||
<h3 id="org70b9eef"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcf212d3" class="outline-2">
|
||||
<h2 id="orgcf212d3"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org162d1b8" class="outline-2">
|
||||
<h2 id="org162d1b8"><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-org4d360e9" class="outline-2">
|
||||
<h2 id="org4d360e9"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgfbfecff" class="outline-2">
|
||||
<h2 id="orgfbfecff"><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-org12bfcca" class="outline-4">
|
||||
<h4 id="org12bfcca"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org7fb2d01" class="outline-4">
|
||||
<h4 id="org7fb2d01"><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-org9405683" class="outline-4">
|
||||
<h4 id="org9405683"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org4e21145" class="outline-4">
|
||||
<h4 id="org4e21145"><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-orgcd16acc" class="outline-4">
|
||||
<h4 id="orgcd16acc"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org58cca95" class="outline-4">
|
||||
<h4 id="org58cca95"><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-org89feb6c" class="outline-4">
|
||||
<h4 id="org89feb6c"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org5e3ffff" class="outline-4">
|
||||
<h4 id="org5e3ffff"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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>
|
||||
<!-- 2024-11-04 Mon 16:11 -->
|
||||
<!-- 2024-11-04 Mon 16:15 -->
|
||||
<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="#org86472bb">1. Verificarlo probes</a>
|
||||
<li><a href="#org684c45f">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org98d8ad7">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0ab7fa3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgcbfe192">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdacce43">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf7725a9">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2a48c6d">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7341803">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org59aae6e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga0198eb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org040beb6">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="#orgc99b239">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2db0241">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86472bb" class="outline-2">
|
||||
<h2 id="org86472bb"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org684c45f" class="outline-2">
|
||||
<h2 id="org684c45f"><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-org98d8ad7" class="outline-3">
|
||||
<h3 id="org98d8ad7"><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-org2a48c6d" class="outline-3">
|
||||
<h3 id="org2a48c6d"><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-org0ab7fa3" class="outline-3">
|
||||
<h3 id="org0ab7fa3"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org7341803" class="outline-3">
|
||||
<h3 id="org7341803"><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-orgcbfe192" class="outline-3">
|
||||
<h3 id="orgcbfe192"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org59aae6e" class="outline-3">
|
||||
<h3 id="org59aae6e"><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-orgdacce43" class="outline-3">
|
||||
<h3 id="orgdacce43"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orga0198eb" class="outline-3">
|
||||
<h3 id="orga0198eb"><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-orgf7725a9" class="outline-3">
|
||||
<h3 id="orgf7725a9"><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-org040beb6" class="outline-3">
|
||||
<h3 id="org040beb6"><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-orgc99b239" class="outline-2">
|
||||
<h2 id="orgc99b239"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2db0241" class="outline-2">
|
||||
<h2 id="org2db0241"><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: 2024-11-04 Mon 16:11</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:15</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