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commit
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-20 Fri 12:55 -->
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<!-- 2024-12-20 Fri 14:06 -->
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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: 2024-12-20 Fri 12:55</p>
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||||
<p class="date">Created: 2024-12-20 Fri 14:06</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-20 Fri 12:55 -->
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<!-- 2024-12-20 Fri 14:06 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#orgf23d0df">1. Installing QMCkl</a>
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||||
<li><a href="#org8e7d3c8">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgc54bcac">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org60090f8">1.2. Installing from the source repository (for developers)</a></li>
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||||
<li><a href="#orgad46112">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org2f54138">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
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||||
<li><a href="#orgb24cf5d">2. Using QMCkl</a></li>
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||||
<li><a href="#orgfc8823a">3. Developing in QMCkl</a>
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||||
<li><a href="#orga7e4db7">2. Using QMCkl</a></li>
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||||
<li><a href="#org792268a">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org611430e">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb034742">3.2. Source code editing</a></li>
|
||||
<li><a href="#org542ba26">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgff4dcb3">3.4. Coding rules</a></li>
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||||
<li><a href="#org8cc1195">3.5. Design of the library</a></li>
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<li><a href="#org9f0394f">3.6. Naming conventions</a></li>
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||||
<li><a href="#org899bff5">3.7. Application programming interface</a></li>
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<li><a href="#org5ff59f5">3.8. Global state</a></li>
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||||
<li><a href="#org06a3e66">3.9. Headers</a></li>
|
||||
<li><a href="#org08ba4a1">3.10. Low-level functions</a></li>
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||||
<li><a href="#org64566bf">3.11. High-level functions</a></li>
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||||
<li><a href="#org710cb25">3.12. Numerical precision</a></li>
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||||
<li><a href="#org433afdf">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgaa41cf2">3.1. Literate programming</a></li>
|
||||
<li><a href="#org24b9a3a">3.2. Source code editing</a></li>
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||||
<li><a href="#orgfd32d9b">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org80ecc84">3.4. Coding rules</a></li>
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||||
<li><a href="#org6c6010c">3.5. Design of the library</a></li>
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||||
<li><a href="#org8ce8b62">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgcab1514">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgb6b0fde">3.8. Global state</a></li>
|
||||
<li><a href="#orgc215a59">3.9. Headers</a></li>
|
||||
<li><a href="#orgb1486e8">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd174ce0">3.11. High-level functions</a></li>
|
||||
<li><a href="#org96c9ea2">3.12. Numerical precision</a></li>
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||||
<li><a href="#org024367a">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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||||
<div id="outline-container-orgf23d0df" class="outline-2">
|
||||
<h2 id="orgf23d0df"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org8e7d3c8" class="outline-2">
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||||
<h2 id="org8e7d3c8"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
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||||
<div id="outline-container-orgc54bcac" class="outline-3">
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<h3 id="orgc54bcac"><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-orgad46112" class="outline-3">
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||||
<h3 id="orgad46112"><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-org60090f8" class="outline-3">
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<h3 id="org60090f8"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org2f54138" class="outline-3">
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||||
<h3 id="org2f54138"><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-orgb24cf5d" class="outline-2">
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<h2 id="orgb24cf5d"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orga7e4db7" class="outline-2">
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<h2 id="orga7e4db7"><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-orgfc8823a" class="outline-2">
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||||
<h2 id="orgfc8823a"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org792268a" class="outline-2">
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<h2 id="org792268a"><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-org611430e" class="outline-3">
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<h3 id="org611430e"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgaa41cf2" class="outline-3">
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<h3 id="orgaa41cf2"><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-orgb034742" class="outline-3">
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<h3 id="orgb034742"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org24b9a3a" class="outline-3">
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||||
<h3 id="org24b9a3a"><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-org542ba26" class="outline-3">
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<h3 id="org542ba26"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgfd32d9b" class="outline-3">
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<h3 id="orgfd32d9b"><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-orgff4dcb3" class="outline-3">
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||||
<h3 id="orgff4dcb3"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org80ecc84" class="outline-3">
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||||
<h3 id="org80ecc84"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org8cc1195" class="outline-3">
|
||||
<h3 id="org8cc1195"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org6c6010c" class="outline-3">
|
||||
<h3 id="org6c6010c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
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||||
<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-org9f0394f" class="outline-3">
|
||||
<h3 id="org9f0394f"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org8ce8b62" class="outline-3">
|
||||
<h3 id="org8ce8b62"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org899bff5" class="outline-3">
|
||||
<h3 id="org899bff5"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-orgcab1514" class="outline-3">
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||||
<h3 id="orgcab1514"><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-org5ff59f5" class="outline-3">
|
||||
<h3 id="org5ff59f5"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgb6b0fde" class="outline-3">
|
||||
<h3 id="orgb6b0fde"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgd3e773f">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org3602c05">=context=</a> contains the global
|
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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
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||||
</div>
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</div>
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||||
<div id="outline-container-org06a3e66" class="outline-3">
|
||||
<h3 id="org06a3e66"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgc215a59" class="outline-3">
|
||||
<h3 id="orgc215a59"><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-org08ba4a1" class="outline-3">
|
||||
<h3 id="org08ba4a1"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgb1486e8" class="outline-3">
|
||||
<h3 id="orgb1486e8"><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="#orgd3e773f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org3602c05"><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-org64566bf" class="outline-3">
|
||||
<h3 id="org64566bf"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgd174ce0" class="outline-3">
|
||||
<h3 id="orgd174ce0"><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-org710cb25" class="outline-3">
|
||||
<h3 id="org710cb25"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org96c9ea2" class="outline-3">
|
||||
<h3 id="org96c9ea2"><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="#orgd3e773f"><code>context</code></a> variable.
|
||||
specified in the <a href="#org3602c05"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org433afdf" class="outline-3">
|
||||
<h3 id="org433afdf"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org024367a" class="outline-3">
|
||||
<h3 id="org024367a"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org8c34b65">1. Introduction</a></li>
|
||||
<li><a href="#org5e5de1a">2. Context</a>
|
||||
<li><a href="#org50e2473">1. Introduction</a></li>
|
||||
<li><a href="#org3bf02b5">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge8b2a53">2.1. Constant data</a>
|
||||
<li><a href="#org432ce89">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org48bf2e2">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orge74d449">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org254e3a1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org18685b7">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org6aa435d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org2a456e7">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec6d22e">2.1.2. Access functions</a>
|
||||
<li><a href="#orgef25010">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org61172e1">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgae79cc9">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org0fd2d56">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga9fe5f9">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9adec3">2.2. Computed data</a>
|
||||
<li><a href="#org5c510a9">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org8950b35">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8da62d8">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgea06066">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org32d55d5">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga194480">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9fd6b4c">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80f9795">3. Radial part</a>
|
||||
<li><a href="#org79856e9">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgee116b3">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org321928c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge4b73a4">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org359682f">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org89d805b">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org541bf31">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e9603e">4. Polynomial part</a>
|
||||
<li><a href="#org7b1075e">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga5758df">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge251f75">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orga1d0651">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgf8a4652">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ce63f7">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org1d7bfc2">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdd5e7d">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgdc9b888">5.2. Values only</a>
|
||||
<li><a href="#org646f7b6">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org7283a7d">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org93ae3cb">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3db157f">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org306f06a">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org95f235d">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge922dec">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org2920d50">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2883cd7">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org89f85da">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org570c4a8">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org4282b2f">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org13fdaf2">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org18266de">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org1c15809">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgb2e65e3">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-org8c34b65" class="outline-2">
|
||||
<h2 id="org8c34b65"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org50e2473" class="outline-2">
|
||||
<h2 id="org50e2473"><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-org5e5de1a" class="outline-2">
|
||||
<h2 id="org5e5de1a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org3bf02b5" class="outline-2">
|
||||
<h2 id="org3bf02b5"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge8b2a53" class="outline-3">
|
||||
<h3 id="orge8b2a53"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org432ce89" class="outline-3">
|
||||
<h3 id="org432ce89"><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="org41e94f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0050155" 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="org78315d6"><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="org70e3496"><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="orged44603"><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="org0d137aa"><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-org48bf2e2" class="outline-4">
|
||||
<h4 id="org48bf2e2"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orge74d449" class="outline-4">
|
||||
<h4 id="orge74d449"><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="#org5e5de1a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3bf02b5">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org254e3a1" class="outline-5">
|
||||
<h5 id="org254e3a1"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org6aa435d" class="outline-5">
|
||||
<h5 id="org6aa435d"><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-org18685b7" class="outline-5">
|
||||
<h5 id="org18685b7"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org2a456e7" class="outline-5">
|
||||
<h5 id="org2a456e7"><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-orgec6d22e" class="outline-4">
|
||||
<h4 id="orgec6d22e"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgef25010" class="outline-4">
|
||||
<h4 id="orgef25010"><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="#org5e5de1a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3bf02b5">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61172e1" class="outline-5">
|
||||
<h5 id="org61172e1"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org0fd2d56" class="outline-5">
|
||||
<h5 id="org0fd2d56"><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-orgae79cc9" class="outline-5">
|
||||
<h5 id="orgae79cc9"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga9fe5f9" class="outline-5">
|
||||
<h5 id="orga9fe5f9"><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-orgb9adec3" class="outline-3">
|
||||
<h3 id="orgb9adec3"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org5c510a9" class="outline-3">
|
||||
<h3 id="org5c510a9"><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-org8950b35" class="outline-4">
|
||||
<h4 id="org8950b35"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org32d55d5" class="outline-4">
|
||||
<h4 id="org32d55d5"><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-org8da62d8" class="outline-4">
|
||||
<h4 id="org8da62d8"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orga194480" class="outline-4">
|
||||
<h4 id="orga194480"><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-orgea06066" class="outline-4">
|
||||
<h4 id="orgea06066"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org9fd6b4c" class="outline-4">
|
||||
<h4 id="org9fd6b4c"><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="#org321928c">3.2</a>.
|
||||
See section <a href="#org89d805b">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org321928c">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orge4b73a4">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org541bf31">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orge4b73a4">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="#org2ce63f7">5</a>.
|
||||
See section <a href="#org1d7bfc2">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="#org2ce63f7">5</a>.
|
||||
the current coordinates. See section <a href="#org1d7bfc2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80f9795" class="outline-2">
|
||||
<h2 id="org80f9795"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org79856e9" class="outline-2">
|
||||
<h2 id="org79856e9"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgee116b3" class="outline-3">
|
||||
<h3 id="orgee116b3"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org359682f" class="outline-3">
|
||||
<h3 id="org359682f"><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-org321928c" class="outline-3">
|
||||
<h3 id="org321928c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org89d805b" class="outline-3">
|
||||
<h3 id="org89d805b"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org32c01ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff2466d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4b73a4" class="outline-3">
|
||||
<h3 id="orge4b73a4"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org541bf31" class="outline-3">
|
||||
<h3 id="org541bf31"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orge7b8cde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b66f40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e9603e" class="outline-2">
|
||||
<h2 id="org8e9603e"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7b1075e" class="outline-2">
|
||||
<h2 id="org7b1075e"><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-orga5758df" class="outline-3">
|
||||
<h3 id="orga5758df"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orga1d0651" class="outline-3">
|
||||
<h3 id="orga1d0651"><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="orge68b1c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org883308d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge251f75" class="outline-3">
|
||||
<h3 id="orge251f75"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgf8a4652" class="outline-3">
|
||||
<h3 id="orgf8a4652"><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="org74438ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org960a4f0" 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-org2ce63f7" class="outline-2">
|
||||
<h2 id="org2ce63f7"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1d7bfc2" class="outline-2">
|
||||
<h2 id="org1d7bfc2"><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-orgbdd5e7d" class="outline-3">
|
||||
<h3 id="orgbdd5e7d"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org646f7b6" class="outline-3">
|
||||
<h3 id="org646f7b6"><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-orgdc9b888" class="outline-3">
|
||||
<h3 id="orgdc9b888"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org7283a7d" class="outline-3">
|
||||
<h3 id="org7283a7d"><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-org93ae3cb" class="outline-4">
|
||||
<h4 id="org93ae3cb"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org95f235d" class="outline-4">
|
||||
<h4 id="org95f235d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org0696a25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org118a99f" 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-org3db157f" class="outline-4">
|
||||
<h4 id="org3db157f"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orge922dec" class="outline-4">
|
||||
<h4 id="orge922dec"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org0756e47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf3b2f4" 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-org306f06a" class="outline-4">
|
||||
<h4 id="org306f06a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org2920d50" class="outline-4">
|
||||
<h4 id="org2920d50"><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-org2883cd7" class="outline-3">
|
||||
<h3 id="org2883cd7"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org89f85da" class="outline-3">
|
||||
<h3 id="org89f85da"><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-org570c4a8" class="outline-4">
|
||||
<h4 id="org570c4a8"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org18266de" class="outline-4">
|
||||
<h4 id="org18266de"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orgcc0317e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9875f41" 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-org4282b2f" class="outline-4">
|
||||
<h4 id="org4282b2f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1c15809" class="outline-4">
|
||||
<h4 id="org1c15809"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org11c6908" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5184038" 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-org13fdaf2" class="outline-4">
|
||||
<h4 id="org13fdaf2"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgb2e65e3" class="outline-4">
|
||||
<h4 id="orgb2e65e3"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orgac0bf3b">-</a></li>
|
||||
<li><a href="#orgc6577c3">1. Data types</a>
|
||||
<li><a href="#org1eed047">-</a></li>
|
||||
<li><a href="#org2c6bb11">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa8943b">1.1. Vector</a></li>
|
||||
<li><a href="#org312b7b1">1.2. Matrix</a></li>
|
||||
<li><a href="#org2b97c84">1.3. Tensor</a></li>
|
||||
<li><a href="#org83fc461">1.4. Reshaping</a>
|
||||
<li><a href="#orga4cafa9">1.1. Vector</a></li>
|
||||
<li><a href="#orgd92ba72">1.2. Matrix</a></li>
|
||||
<li><a href="#org2b0ce8b">1.3. Tensor</a></li>
|
||||
<li><a href="#orgb71c803">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org501d220">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org123d7ad">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8ef40b5">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org96e7462">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org91285bf">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org24ee6c6">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf7b4bd5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgb26adf3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgdd64e99">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgfe2a272">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org71861ad">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd781a0e">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36f311d">1.5. Access macros</a></li>
|
||||
<li><a href="#org762c8a5">1.6. Set all elements</a>
|
||||
<li><a href="#orgc81ff17">1.5. Access macros</a></li>
|
||||
<li><a href="#org28250d0">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org82b64d6">1.6.1. Vector</a></li>
|
||||
<li><a href="#org1c9f3cd">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb656e44">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org72c70c6">1.6.1. Vector</a></li>
|
||||
<li><a href="#org49ad10f">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8d59b4c">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb48f733">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgcba1a8b">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org09a4a2b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org1bc4fb3">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1ad093">2. Matrix operations</a>
|
||||
<li><a href="#org9b55d48">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org32d04e6">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org8b7bfc9">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org5b69651">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9bcd3b6">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf64e246">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org1dc0fd8">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org98b2cf6">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org1c75784">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5b7b5bc">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org9668dd5">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org291266f">2.5.1. C interface</a></li>
|
||||
<li><a href="#org9d8be96">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7634676">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org27c88a0">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga43a2d7">3. Utilities</a></li>
|
||||
<li><a href="#orgc2d479e">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac0bf3b" class="outline-2">
|
||||
<h2 id="orgac0bf3b">-</h2>
|
||||
<div class="outline-text-2" id="text-orgac0bf3b">
|
||||
<div id="outline-container-org1eed047" class="outline-2">
|
||||
<h2 id="org1eed047">-</h2>
|
||||
<div class="outline-text-2" id="text-org1eed047">
|
||||
<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-orgc6577c3" class="outline-2">
|
||||
<h2 id="orgc6577c3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2c6bb11" class="outline-2">
|
||||
<h2 id="org2c6bb11"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgaa8943b" class="outline-3">
|
||||
<h3 id="orgaa8943b"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orga4cafa9" class="outline-3">
|
||||
<h3 id="orga4cafa9"><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-org312b7b1" class="outline-3">
|
||||
<h3 id="org312b7b1"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgd92ba72" class="outline-3">
|
||||
<h3 id="orgd92ba72"><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-org2b97c84" class="outline-3">
|
||||
<h3 id="org2b97c84"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org2b0ce8b" class="outline-3">
|
||||
<h3 id="org2b0ce8b"><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-org83fc461" class="outline-3">
|
||||
<h3 id="org83fc461"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgb71c803" class="outline-3">
|
||||
<h3 id="orgb71c803"><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-org501d220" class="outline-4">
|
||||
<h4 id="org501d220"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf7b4bd5" class="outline-4">
|
||||
<h4 id="orgf7b4bd5"><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-org123d7ad" class="outline-4">
|
||||
<h4 id="org123d7ad"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgb26adf3" class="outline-4">
|
||||
<h4 id="orgb26adf3"><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-org8ef40b5" class="outline-4">
|
||||
<h4 id="org8ef40b5"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgdd64e99" class="outline-4">
|
||||
<h4 id="orgdd64e99"><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-org96e7462" class="outline-4">
|
||||
<h4 id="org96e7462"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgfe2a272" class="outline-4">
|
||||
<h4 id="orgfe2a272"><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-org91285bf" class="outline-4">
|
||||
<h4 id="org91285bf"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org71861ad" class="outline-4">
|
||||
<h4 id="org71861ad"><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-org24ee6c6" class="outline-4">
|
||||
<h4 id="org24ee6c6"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgd781a0e" class="outline-4">
|
||||
<h4 id="orgd781a0e"><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-org36f311d" class="outline-3">
|
||||
<h3 id="org36f311d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgc81ff17" class="outline-3">
|
||||
<h3 id="orgc81ff17"><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-org762c8a5" class="outline-3">
|
||||
<h3 id="org762c8a5"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org28250d0" class="outline-3">
|
||||
<h3 id="org28250d0"><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-org82b64d6" class="outline-4">
|
||||
<h4 id="org82b64d6"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org72c70c6" class="outline-4">
|
||||
<h4 id="org72c70c6"><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-org1c9f3cd" class="outline-4">
|
||||
<h4 id="org1c9f3cd"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org49ad10f" class="outline-4">
|
||||
<h4 id="org49ad10f"><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-orgb656e44" class="outline-4">
|
||||
<h4 id="orgb656e44"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org8d59b4c" class="outline-4">
|
||||
<h4 id="org8d59b4c"><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-orgb48f733" class="outline-3">
|
||||
<h3 id="orgb48f733"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org09a4a2b" class="outline-3">
|
||||
<h3 id="org09a4a2b"><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-orgcba1a8b" class="outline-3">
|
||||
<h3 id="orgcba1a8b"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org1bc4fb3" class="outline-3">
|
||||
<h3 id="org1bc4fb3"><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-orgf1ad093" class="outline-2">
|
||||
<h2 id="orgf1ad093"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org9b55d48" class="outline-2">
|
||||
<h2 id="org9b55d48"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org32d04e6" class="outline-3">
|
||||
<h3 id="org32d04e6"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org1dc0fd8" class="outline-3">
|
||||
<h3 id="org1dc0fd8"><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="org1173949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dd9a19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b7bfc9" class="outline-3">
|
||||
<h3 id="org8b7bfc9"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org98b2cf6" class="outline-3">
|
||||
<h3 id="org98b2cf6"><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="orgfd381d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a8b6c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b69651" class="outline-3">
|
||||
<h3 id="org5b69651"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org1c75784" class="outline-3">
|
||||
<h3 id="org1c75784"><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="org32ee7ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f1ea3e" 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-org9bcd3b6" class="outline-3">
|
||||
<h3 id="org9bcd3b6"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5b7b5bc" class="outline-3">
|
||||
<h3 id="org5b7b5bc"><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="org9699c3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3d6352" 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-orgf64e246" class="outline-3">
|
||||
<h3 id="orgf64e246"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org9668dd5" class="outline-3">
|
||||
<h3 id="org9668dd5"><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="orgd30f129" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9560667" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org291266f" class="outline-4">
|
||||
<h4 id="org291266f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org9d8be96" class="outline-4">
|
||||
<h4 id="org9d8be96"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7634676" class="outline-3">
|
||||
<h3 id="org7634676"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org27c88a0" class="outline-3">
|
||||
<h3 id="org27c88a0"><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-orga43a2d7" class="outline-2">
|
||||
<h2 id="orga43a2d7"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgc2d479e" class="outline-2">
|
||||
<h2 id="orgc2d479e"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orgc11ced6">1. Context handling</a>
|
||||
<li><a href="#org3b38220">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org6dee207">1.1. Data structure</a></li>
|
||||
<li><a href="#org49a8db2">1.2. Creation</a></li>
|
||||
<li><a href="#org52537ce">1.3. Locking</a></li>
|
||||
<li><a href="#org4ba427c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgec4194d">1.5. Destroy</a></li>
|
||||
<li><a href="#org2f89b27">1.1. Data structure</a></li>
|
||||
<li><a href="#org4644db2">1.2. Creation</a></li>
|
||||
<li><a href="#org9abfbf5">1.3. Locking</a></li>
|
||||
<li><a href="#orgb4d394f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb998985">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc11ced6" class="outline-2">
|
||||
<h2 id="orgc11ced6"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org3b38220" class="outline-2">
|
||||
<h2 id="org3b38220"><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="orgeac85be"><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="orge8955bc"><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-org6dee207" class="outline-3">
|
||||
<h3 id="org6dee207"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2f89b27" class="outline-3">
|
||||
<h3 id="org2f89b27"><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="#org49a8db2"><code>qmckl_context_create</code></a> <a href="#orgec4194d"><code>qmckl_context_destroy</code></a> and <a href="#org4ba427c"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org4644db2"><code>qmckl_context_create</code></a> <a href="#orgb998985"><code>qmckl_context_destroy</code></a> and <a href="#orgb4d394f"><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-org49a8db2" class="outline-3">
|
||||
<h3 id="org49a8db2"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4644db2" class="outline-3">
|
||||
<h3 id="org4644db2"><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-org52537ce" class="outline-3">
|
||||
<h3 id="org52537ce"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org9abfbf5" class="outline-3">
|
||||
<h3 id="org9abfbf5"><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-org4ba427c" class="outline-3">
|
||||
<h3 id="org4ba427c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgb4d394f" class="outline-3">
|
||||
<h3 id="orgb4d394f"><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-orgec4194d" class="outline-3">
|
||||
<h3 id="orgec4194d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgb998985" class="outline-3">
|
||||
<h3 id="orgb998985"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org304e344">1. Context</a>
|
||||
<li><a href="#org2b6e9db">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga6715a1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb08f6e5">1.2. Access functions</a></li>
|
||||
<li><a href="#orga87c686">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org44354ce">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgba13c82">1.5. Test</a></li>
|
||||
<li><a href="#org8cf3346">1.1. Data structure</a></li>
|
||||
<li><a href="#orga718ffd">1.2. Access functions</a></li>
|
||||
<li><a href="#orgee09bdb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org14ad812">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org00228e2">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0176b8d">2. Computation</a>
|
||||
<li><a href="#orgcafb461">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcb50a7">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgede9c67">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3c86f4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc706d69">2.1.2. Provide</a></li>
|
||||
<li><a href="#org50cace7">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2f62946">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org049a45c">2.1.5. Test</a></li>
|
||||
<li><a href="#org997a50c">2.1.1. Get</a></li>
|
||||
<li><a href="#org2acc10b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbee303a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb3d537f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org30c4ee7">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08502de">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgc33206f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga6e0723">2.2.1. Get</a></li>
|
||||
<li><a href="#org3bac311">2.2.2. Provide</a></li>
|
||||
<li><a href="#org820ef5b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2ccb438">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga75ec22">2.2.1. Get</a></li>
|
||||
<li><a href="#org2e3ce8c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org98ac134">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb159bd4">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-org304e344" class="outline-2">
|
||||
<h2 id="org304e344"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2b6e9db" class="outline-2">
|
||||
<h2 id="org2b6e9db"><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-orga6715a1" class="outline-3">
|
||||
<h3 id="orga6715a1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8cf3346" class="outline-3">
|
||||
<h3 id="org8cf3346"><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-orgb08f6e5" class="outline-3">
|
||||
<h3 id="orgb08f6e5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga718ffd" class="outline-3">
|
||||
<h3 id="orga718ffd"><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-orga87c686" class="outline-3">
|
||||
<h3 id="orga87c686"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgee09bdb" class="outline-3">
|
||||
<h3 id="orgee09bdb"><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-org44354ce" class="outline-3">
|
||||
<h3 id="org44354ce"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org14ad812" class="outline-3">
|
||||
<h3 id="org14ad812"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgba13c82" class="outline-3">
|
||||
<h3 id="orgba13c82"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org00228e2" class="outline-3">
|
||||
<h3 id="org00228e2"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0176b8d" class="outline-2">
|
||||
<h2 id="org0176b8d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcafb461" class="outline-2">
|
||||
<h2 id="orgcafb461"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdcb50a7" class="outline-3">
|
||||
<h3 id="orgdcb50a7"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgede9c67" class="outline-3">
|
||||
<h3 id="orgede9c67"><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-orgc3c86f4" class="outline-4">
|
||||
<h4 id="orgc3c86f4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org997a50c" class="outline-4">
|
||||
<h4 id="org997a50c"><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-orgc706d69" class="outline-4">
|
||||
<h4 id="orgc706d69"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2acc10b" class="outline-4">
|
||||
<h4 id="org2acc10b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50cace7" class="outline-4">
|
||||
<h4 id="org50cace7"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgbee303a" class="outline-4">
|
||||
<h4 id="orgbee303a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd35266e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa266ef" 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-org2f62946" class="outline-4">
|
||||
<h4 id="org2f62946"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb3d537f" class="outline-4">
|
||||
<h4 id="orgb3d537f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgb0338d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb6b155" 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-org049a45c" class="outline-4">
|
||||
<h4 id="org049a45c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org30c4ee7" class="outline-4">
|
||||
<h4 id="org30c4ee7"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08502de" class="outline-3">
|
||||
<h3 id="org08502de"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgc33206f" class="outline-3">
|
||||
<h3 id="orgc33206f"><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-orga6e0723" class="outline-4">
|
||||
<h4 id="orga6e0723"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga75ec22" class="outline-4">
|
||||
<h4 id="orga75ec22"><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-org3bac311" class="outline-4">
|
||||
<h4 id="org3bac311"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2e3ce8c" class="outline-4">
|
||||
<h4 id="org2e3ce8c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org820ef5b" class="outline-4">
|
||||
<h4 id="org820ef5b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org98ac134" class="outline-4">
|
||||
<h4 id="org98ac134"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2773ecb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5954328" 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-org2ccb438" class="outline-4">
|
||||
<h4 id="org2ccb438"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb159bd4" class="outline-4">
|
||||
<h4 id="orgb159bd4"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org082d240" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9bd992" 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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org4d42a35">1. Squared distance</a>
|
||||
<li><a href="#orgb21020f">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org68238b4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org7bb197c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org48b5a7f">1.1.1. Performance</a></li>
|
||||
<li><a href="#org78d0c02">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa5e3b1">2. Distance</a>
|
||||
<li><a href="#orga70cf58">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org27831f7">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgf92dcc2">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9c134ef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org37d783d">2.1.2. C header</a></li>
|
||||
<li><a href="#org98d3be4">2.1.3. Source</a></li>
|
||||
<li><a href="#org43c72ab">2.1.4. Performance</a></li>
|
||||
<li><a href="#org2df23b7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org39b83a6">2.1.2. C header</a></li>
|
||||
<li><a href="#org75ed764">2.1.3. Source</a></li>
|
||||
<li><a href="#org2b9429e">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c52b13">3. Rescaled Distance</a>
|
||||
<li><a href="#org8cf6ba2">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org03394e2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4671100">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0832e97">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org335c053">3.1.2. C header</a></li>
|
||||
<li><a href="#org8718e2d">3.1.3. Source</a></li>
|
||||
<li><a href="#org616fe7b">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga8887cd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org336ba88">3.1.2. C header</a></li>
|
||||
<li><a href="#org162174b">3.1.3. Source</a></li>
|
||||
<li><a href="#orga8664f5">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2cd149a">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org8ad9f48">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1449ff">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orga84786a">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d42a35" class="outline-2">
|
||||
<h2 id="org4d42a35"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgb21020f" class="outline-2">
|
||||
<h2 id="orgb21020f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org68238b4" class="outline-3">
|
||||
<h3 id="org68238b4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org7bb197c" class="outline-3">
|
||||
<h3 id="org7bb197c"><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="org0e61dc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org007c096" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48b5a7f" class="outline-4">
|
||||
<h4 id="org48b5a7f"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org78d0c02" class="outline-4">
|
||||
<h4 id="org78d0c02"><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-orgfa5e3b1" class="outline-2">
|
||||
<h2 id="orgfa5e3b1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orga70cf58" class="outline-2">
|
||||
<h2 id="orga70cf58"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org27831f7" class="outline-3">
|
||||
<h3 id="org27831f7"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgf92dcc2" class="outline-3">
|
||||
<h3 id="orgf92dcc2"><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="orgf9b6cc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16cdce3" 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-org9c134ef" class="outline-4">
|
||||
<h4 id="org9c134ef"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2df23b7" class="outline-4">
|
||||
<h4 id="org2df23b7"><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-org37d783d" class="outline-4">
|
||||
<h4 id="org37d783d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org39b83a6" class="outline-4">
|
||||
<h4 id="org39b83a6"><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-org98d3be4" class="outline-4">
|
||||
<h4 id="org98d3be4"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org75ed764" class="outline-4">
|
||||
<h4 id="org75ed764"><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-org43c72ab" class="outline-4">
|
||||
<h4 id="org43c72ab"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2b9429e" class="outline-4">
|
||||
<h4 id="org2b9429e"><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-org2c52b13" class="outline-2">
|
||||
<h2 id="org2c52b13"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org8cf6ba2" class="outline-2">
|
||||
<h2 id="org8cf6ba2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org03394e2" class="outline-3">
|
||||
<h3 id="org03394e2"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org4671100" class="outline-3">
|
||||
<h3 id="org4671100"><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="orgb32ac90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf975c06" 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-org0832e97" class="outline-4">
|
||||
<h4 id="org0832e97"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga8887cd" class="outline-4">
|
||||
<h4 id="orga8887cd"><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-org335c053" class="outline-4">
|
||||
<h4 id="org335c053"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org336ba88" class="outline-4">
|
||||
<h4 id="org336ba88"><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-org8718e2d" class="outline-4">
|
||||
<h4 id="org8718e2d"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org162174b" class="outline-4">
|
||||
<h4 id="org162174b"><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-org616fe7b" class="outline-4">
|
||||
<h4 id="org616fe7b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga8664f5" class="outline-4">
|
||||
<h4 id="orga8664f5"><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-org2cd149a" class="outline-2">
|
||||
<h2 id="org2cd149a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org8ad9f48" class="outline-2">
|
||||
<h2 id="org8ad9f48"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf1449ff" class="outline-3">
|
||||
<h3 id="orgf1449ff"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orga84786a" class="outline-3">
|
||||
<h3 id="orga84786a"><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="orgcc20d21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb03577e" 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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orgd222a47">1. Context</a>
|
||||
<li><a href="#orgbd9d0c9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9ab34e7">1.1. Data structure</a></li>
|
||||
<li><a href="#org9074eaa">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1dfbd24">1.3. Access functions</a>
|
||||
<li><a href="#orgc6f4634">1.1. Data structure</a></li>
|
||||
<li><a href="#org035b3a1">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orged16fcc">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0d6752">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org2cf4eaa">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org11eed34">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgb6534bb">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org2c2a92e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0ae9da4">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2088f39">1.4. Test</a></li>
|
||||
<li><a href="#orgd781d4d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87125e5">2. Computation</a>
|
||||
<li><a href="#org308519d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org873d78f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc26a050">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5e610cf">2.1.1. Get</a></li>
|
||||
<li><a href="#org7a01d98">2.1.2. Compute</a></li>
|
||||
<li><a href="#org19b3407">2.1.3. Test</a></li>
|
||||
<li><a href="#org28abd74">2.1.1. Get</a></li>
|
||||
<li><a href="#orga835533">2.1.2. Compute</a></li>
|
||||
<li><a href="#org75a2009">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd69d64c">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgcc209ad">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org99e917e">2.2.1. Get</a></li>
|
||||
<li><a href="#org8f050cc">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9fe08ed">2.2.3. Test</a></li>
|
||||
<li><a href="#org90645d5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfeab936">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2b6c0b5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f6c1d9">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgce2fbb7">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb90916">2.3.1. Get</a></li>
|
||||
<li><a href="#org858743f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org748c40f">2.3.3. Test</a></li>
|
||||
<li><a href="#org8d2ce6e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd9e21cb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4daa67e">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8441f4">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org56d4264">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org3d01f01">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf0a6170">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga8684c2">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb7e547a">2.4.1. Get</a></li>
|
||||
<li><a href="#orge8191c1">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb5108f2">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65f1f96">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org7d28615">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd222a47" class="outline-2">
|
||||
<h2 id="orgd222a47"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbd9d0c9" class="outline-2">
|
||||
<h2 id="orgbd9d0c9"><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-org9ab34e7" class="outline-3">
|
||||
<h3 id="org9ab34e7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc6f4634" class="outline-3">
|
||||
<h3 id="orgc6f4634"><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-org9074eaa" class="outline-3">
|
||||
<h3 id="org9074eaa"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org035b3a1" class="outline-3">
|
||||
<h3 id="org035b3a1"><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-org1dfbd24" class="outline-3">
|
||||
<h3 id="org1dfbd24"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orged16fcc" class="outline-3">
|
||||
<h3 id="orged16fcc"><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-orgd0d6752" class="outline-4">
|
||||
<h4 id="orgd0d6752"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgb6534bb" class="outline-4">
|
||||
<h4 id="orgb6534bb"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cf4eaa" class="outline-4">
|
||||
<h4 id="org2cf4eaa"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org2c2a92e" class="outline-4">
|
||||
<h4 id="org2c2a92e"><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-org11eed34" class="outline-4">
|
||||
<h4 id="org11eed34"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0ae9da4" class="outline-4">
|
||||
<h4 id="org0ae9da4"><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-org2088f39" class="outline-3">
|
||||
<h3 id="org2088f39"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd781d4d" class="outline-3">
|
||||
<h3 id="orgd781d4d"><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-org87125e5" class="outline-2">
|
||||
<h2 id="org87125e5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org308519d" class="outline-2">
|
||||
<h2 id="org308519d"><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-org873d78f" class="outline-3">
|
||||
<h3 id="org873d78f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc26a050" class="outline-3">
|
||||
<h3 id="orgc26a050"><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-org5e610cf" class="outline-4">
|
||||
<h4 id="org5e610cf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org28abd74" class="outline-4">
|
||||
<h4 id="org28abd74"><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>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a01d98" class="outline-4">
|
||||
<h4 id="org7a01d98"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga835533" class="outline-4">
|
||||
<h4 id="orga835533"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4778535" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabadc43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19b3407" class="outline-4">
|
||||
<h4 id="org19b3407"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org75a2009" class="outline-4">
|
||||
<h4 id="org75a2009"><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>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd69d64c" class="outline-3">
|
||||
<h3 id="orgd69d64c"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgcc209ad" class="outline-3">
|
||||
<h3 id="orgcc209ad"><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
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99e917e" class="outline-4">
|
||||
<h4 id="org99e917e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org90645d5" class="outline-4">
|
||||
<h4 id="org90645d5"><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>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f050cc" class="outline-4">
|
||||
<h4 id="org8f050cc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfeab936" class="outline-4">
|
||||
<h4 id="orgfeab936"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org2598346" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org549b8ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fe08ed" class="outline-4">
|
||||
<h4 id="org9fe08ed"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2b6c0b5" class="outline-4">
|
||||
<h4 id="org2b6c0b5"><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];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9f6c1d9" class="outline-3">
|
||||
<h3 id="org9f6c1d9"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgce2fbb7" class="outline-3">
|
||||
<h3 id="orgce2fbb7"><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-orgdb90916" class="outline-4">
|
||||
<h4 id="orgdb90916"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8d2ce6e" class="outline-4">
|
||||
<h4 id="org8d2ce6e"><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>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org858743f" class="outline-4">
|
||||
<h4 id="org858743f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd9e21cb" class="outline-4">
|
||||
<h4 id="orgd9e21cb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org4b2521c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org492b0ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org748c40f" class="outline-4">
|
||||
<h4 id="org748c40f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4daa67e" class="outline-4">
|
||||
<h4 id="org4daa67e"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8441f4" class="outline-3">
|
||||
<h3 id="orgc8441f4"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org56d4264" class="outline-3">
|
||||
<h3 id="org56d4264"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d01f01" class="outline-4">
|
||||
<h4 id="org3d01f01"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7e547a" class="outline-4">
|
||||
<h4 id="orgb7e547a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0a6170" class="outline-4">
|
||||
<h4 id="orgf0a6170"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge8191c1" class="outline-4">
|
||||
<h4 id="orge8191c1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1539d26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87d36d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8684c2" class="outline-4">
|
||||
<h4 id="orga8684c2"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb5108f2" class="outline-4">
|
||||
<h4 id="orgb5108f2"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65f1f96" class="outline-3">
|
||||
<h3 id="org65f1f96"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org7d28615" class="outline-3">
|
||||
<h3 id="org7d28615"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org59b1cc5">-</a></li>
|
||||
<li><a href="#org9d7d89a">1. Decoding errors</a></li>
|
||||
<li><a href="#org442b40c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb27813c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc5c81e5">4. Get the error</a></li>
|
||||
<li><a href="#org66a8bcf">5. Failing</a></li>
|
||||
<li><a href="#org8c7ba3b">6. Last error</a>
|
||||
<li><a href="#orgfc41820">-</a></li>
|
||||
<li><a href="#org7e4b898">1. Decoding errors</a></li>
|
||||
<li><a href="#orgeec5540">2. Data structure in context</a></li>
|
||||
<li><a href="#orgec4eb9d">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org137e1a5">4. Get the error</a></li>
|
||||
<li><a href="#org50b5768">5. Failing</a></li>
|
||||
<li><a href="#orgd3270e3">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org636ca4e">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org0077765">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org647b35a">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgd0789d8">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org43935f2">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgc9cbb97">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59b1cc5" class="outline-2">
|
||||
<h2 id="org59b1cc5">-</h2>
|
||||
<div class="outline-text-2" id="text-org59b1cc5">
|
||||
<div id="outline-container-orgfc41820" class="outline-2">
|
||||
<h2 id="orgfc41820">-</h2>
|
||||
<div class="outline-text-2" id="text-orgfc41820">
|
||||
<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="org6579195"><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="orgcca29a5"><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="orgd80fc91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ee7a6c" 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-org9d7d89a" class="outline-2">
|
||||
<h2 id="org9d7d89a"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org7e4b898" class="outline-2">
|
||||
<h2 id="org7e4b898"><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-org442b40c" class="outline-2">
|
||||
<h2 id="org442b40c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgeec5540" class="outline-2">
|
||||
<h2 id="orgeec5540"><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-orgb27813c" class="outline-2">
|
||||
<h2 id="orgb27813c"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgec4eb9d" class="outline-2">
|
||||
<h2 id="orgec4eb9d"><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-orgc5c81e5" class="outline-2">
|
||||
<h2 id="orgc5c81e5"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org137e1a5" class="outline-2">
|
||||
<h2 id="org137e1a5"><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-org66a8bcf" class="outline-2">
|
||||
<h2 id="org66a8bcf"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org50b5768" class="outline-2">
|
||||
<h2 id="org50b5768"><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-org8c7ba3b" class="outline-2">
|
||||
<h2 id="org8c7ba3b"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgd3270e3" class="outline-2">
|
||||
<h2 id="orgd3270e3"><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-org636ca4e" class="outline-3">
|
||||
<h3 id="org636ca4e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org0077765" class="outline-3">
|
||||
<h3 id="org0077765"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org647b35a" class="outline-2">
|
||||
<h2 id="org647b35a"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgd0789d8" class="outline-2">
|
||||
<h2 id="orgd0789d8"><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-org43935f2" class="outline-3">
|
||||
<h3 id="org43935f2"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgc9cbb97" class="outline-3">
|
||||
<h3 id="orgc9cbb97"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org9b48049">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org6f3e30e">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org4973e76">1.1. Python</a></li>
|
||||
<li><a href="#org48cc03d">1.2. C</a></li>
|
||||
<li><a href="#org7049164">1.3. Fortran</a></li>
|
||||
<li><a href="#org4b72613">1.1. Python</a></li>
|
||||
<li><a href="#orgbec07bb">1.2. C</a></li>
|
||||
<li><a href="#org184080c">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2651611">2. Fortran</a>
|
||||
<li><a href="#org6679ee5">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org52369a0">2.1. Checking errors</a></li>
|
||||
<li><a href="#org66a58d4">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org9efb4af">2.1. Checking errors</a></li>
|
||||
<li><a href="#org356c680">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b48049" class="outline-2">
|
||||
<h2 id="org9b48049"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org6f3e30e" class="outline-2">
|
||||
<h2 id="org6f3e30e"><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-org4973e76" class="outline-3">
|
||||
<h3 id="org4973e76"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org4b72613" class="outline-3">
|
||||
<h3 id="org4b72613"><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-org48cc03d" class="outline-3">
|
||||
<h3 id="org48cc03d"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgbec07bb" class="outline-3">
|
||||
<h3 id="orgbec07bb"><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-org7049164" class="outline-3">
|
||||
<h3 id="org7049164"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org184080c" class="outline-3">
|
||||
<h3 id="org184080c"><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-org2651611" class="outline-2">
|
||||
<h2 id="org2651611"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org6679ee5" class="outline-2">
|
||||
<h2 id="org6679ee5"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org52369a0" class="outline-3">
|
||||
<h3 id="org52369a0"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org9efb4af" class="outline-3">
|
||||
<h3 id="org9efb4af"><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="org07749ca"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org0545cf8"><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-org66a58d4" class="outline-3">
|
||||
<h3 id="org66a58d4"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org356c680" class="outline-3">
|
||||
<h3 id="org356c680"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orgca2305d">1. Context</a>
|
||||
<li><a href="#org9fa7a83">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf71e032">1.1. Data structure</a></li>
|
||||
<li><a href="#org8d44ca9">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf656257">1.1. Data structure</a></li>
|
||||
<li><a href="#org5fc181a">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76b05a1">2. Computation</a>
|
||||
<li><a href="#org59b6a0c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org904b3af">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgb2b252a">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org86e0280">2.1.1. Get</a></li>
|
||||
<li><a href="#org99bf487">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4d1f782">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org0eda142">2.1.4. Test</a></li>
|
||||
<li><a href="#orgc54d38b">2.1.1. Get</a></li>
|
||||
<li><a href="#orga7cda45">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf3d9193">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org3c96197">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36e108b">2.2. Potential energy</a>
|
||||
<li><a href="#org7c116d9">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc28da0">2.2.1. Get</a></li>
|
||||
<li><a href="#orge3080c2">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgebcd13f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1da448f">2.2.4. Test</a></li>
|
||||
<li><a href="#org0dfe13c">2.2.1. Get</a></li>
|
||||
<li><a href="#org11bda8c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org77d7136">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org513e62b">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf757011">2.3. Local energy</a>
|
||||
<li><a href="#orga6b31b2">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgacf67b4">2.3.1. Get</a></li>
|
||||
<li><a href="#org346beec">2.3.2. Provide</a></li>
|
||||
<li><a href="#org94dcbc0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5aa8733">2.3.4. Test</a></li>
|
||||
<li><a href="#orgb38b652">2.3.1. Get</a></li>
|
||||
<li><a href="#org2ee054e">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb007ea9">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgc2c74d9">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc87277">2.4. Drift vector</a>
|
||||
<li><a href="#org35ecfdd">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orge580162">2.4.1. Get</a></li>
|
||||
<li><a href="#org5b32813">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb05ec12">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2283073">2.4.4. Test</a></li>
|
||||
<li><a href="#orgeea9967">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb9eec23">2.4.2. Provide</a></li>
|
||||
<li><a href="#org7f3e1ad">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org3041960">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-orgca2305d" class="outline-2">
|
||||
<h2 id="orgca2305d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9fa7a83" class="outline-2">
|
||||
<h2 id="org9fa7a83"><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-orgf71e032" class="outline-3">
|
||||
<h3 id="orgf71e032"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf656257" class="outline-3">
|
||||
<h3 id="orgf656257"><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-org8d44ca9" class="outline-3">
|
||||
<h3 id="org8d44ca9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5fc181a" class="outline-3">
|
||||
<h3 id="org5fc181a"><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-org76b05a1" class="outline-2">
|
||||
<h2 id="org76b05a1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org59b6a0c" class="outline-2">
|
||||
<h2 id="org59b6a0c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org904b3af" class="outline-3">
|
||||
<h3 id="org904b3af"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgb2b252a" class="outline-3">
|
||||
<h3 id="orgb2b252a"><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-org86e0280" class="outline-4">
|
||||
<h4 id="org86e0280"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc54d38b" class="outline-4">
|
||||
<h4 id="orgc54d38b"><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-org99bf487" class="outline-4">
|
||||
<h4 id="org99bf487"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga7cda45" class="outline-4">
|
||||
<h4 id="orga7cda45"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d1f782" class="outline-4">
|
||||
<h4 id="org4d1f782"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgf3d9193" class="outline-4">
|
||||
<h4 id="orgf3d9193"><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="orga575db6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48da5b9" 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-org0eda142" class="outline-4">
|
||||
<h4 id="org0eda142"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org3c96197" class="outline-4">
|
||||
<h4 id="org3c96197"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org36e108b" class="outline-3">
|
||||
<h3 id="org36e108b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org7c116d9" class="outline-3">
|
||||
<h3 id="org7c116d9"><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-orgdc28da0" class="outline-4">
|
||||
<h4 id="orgdc28da0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0dfe13c" class="outline-4">
|
||||
<h4 id="org0dfe13c"><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-orge3080c2" class="outline-4">
|
||||
<h4 id="orge3080c2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org11bda8c" class="outline-4">
|
||||
<h4 id="org11bda8c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebcd13f" class="outline-4">
|
||||
<h4 id="orgebcd13f"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org77d7136" class="outline-4">
|
||||
<h4 id="org77d7136"><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="org83597ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e55769" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1da448f" class="outline-4">
|
||||
<h4 id="org1da448f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org513e62b" class="outline-4">
|
||||
<h4 id="org513e62b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf757011" class="outline-3">
|
||||
<h3 id="orgf757011"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orga6b31b2" class="outline-3">
|
||||
<h3 id="orga6b31b2"><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-orgacf67b4" class="outline-4">
|
||||
<h4 id="orgacf67b4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb38b652" class="outline-4">
|
||||
<h4 id="orgb38b652"><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-org346beec" class="outline-4">
|
||||
<h4 id="org346beec"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org2ee054e" class="outline-4">
|
||||
<h4 id="org2ee054e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94dcbc0" class="outline-4">
|
||||
<h4 id="org94dcbc0"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgb007ea9" class="outline-4">
|
||||
<h4 id="orgb007ea9"><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="orge11f94c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a0af66" 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-org5aa8733" class="outline-4">
|
||||
<h4 id="org5aa8733"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgc2c74d9" class="outline-4">
|
||||
<h4 id="orgc2c74d9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbc87277" class="outline-3">
|
||||
<h3 id="orgbc87277"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org35ecfdd" class="outline-3">
|
||||
<h3 id="org35ecfdd"><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-orge580162" class="outline-4">
|
||||
<h4 id="orge580162"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgeea9967" class="outline-4">
|
||||
<h4 id="orgeea9967"><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-org5b32813" class="outline-4">
|
||||
<h4 id="org5b32813"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb9eec23" class="outline-4">
|
||||
<h4 id="orgb9eec23"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb05ec12" class="outline-4">
|
||||
<h4 id="orgb05ec12"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org7f3e1ad" class="outline-4">
|
||||
<h4 id="org7f3e1ad"><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="org1d4bc5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3a8ba4" 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-org2283073" class="outline-4">
|
||||
<h4 id="org2283073"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org3041960" class="outline-4">
|
||||
<h4 id="org3041960"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orgf3d9f04">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org299f18c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org554ce3c">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org7825372">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org4957a09">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6e213a0">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd93a54d">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org057908c">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3d9f04" class="outline-2">
|
||||
<h2 id="orgf3d9f04"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org4957a09" class="outline-2">
|
||||
<h2 id="org4957a09"><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-org299f18c" class="outline-2">
|
||||
<h2 id="org299f18c"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6e213a0" class="outline-2">
|
||||
<h2 id="org6e213a0"><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-org554ce3c" class="outline-2">
|
||||
<h2 id="org554ce3c"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgd93a54d" class="outline-2">
|
||||
<h2 id="orgd93a54d"><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-org7825372" class="outline-2">
|
||||
<h2 id="org7825372"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org057908c" class="outline-2">
|
||||
<h2 id="org057908c"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org48b6ef0">1. Context</a>
|
||||
<li><a href="#org58f580e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org517d6e5">1.1. Data structure</a></li>
|
||||
<li><a href="#org7c6e6d2">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1744e1f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orge043919">1.4. Access functions</a>
|
||||
<li><a href="#org794f358">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ca5e37">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4c8f5b1">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org5d00177">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa6adc5">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org02e9c8b">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd790e3d">1.5. Update</a>
|
||||
<li><a href="#org2f7775f">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4615af">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org660c72e">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb94eac">2. Computation</a>
|
||||
<li><a href="#orgfe6336c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org82c6f31">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org82e7d8f">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org7d39fc6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org32ccbbb">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org82fff0a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf13bb47">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgcb8a713">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge5f17cb">2.2.4. HPC version</a>
|
||||
<li><a href="#org19d2002">2.2.1. Get</a></li>
|
||||
<li><a href="#orgca0bc0d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org641182f">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf617798">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org49fa493">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org4a7d8f1">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgeba7185">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org04b4e84">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org004afca">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1182ad8">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org6652a34">2.3.1. Get</a></li>
|
||||
<li><a href="#org9e1f91e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org6c59b34">2.3.3. Compute</a></li>
|
||||
<li><a href="#org6c52e76">2.3.1. Get</a></li>
|
||||
<li><a href="#org93ed438">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2f3d9a6">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6657eb7">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org8938630">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5503d2">2.4.1. Compute</a></li>
|
||||
<li><a href="#org712b1b2">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgd3ed581">2.4.1. Compute</a></li>
|
||||
<li><a href="#org114cbc1">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc09c158">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgada8c13">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga92570a">2.5.1. Compute</a></li>
|
||||
<li><a href="#org510760c">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgd42a8e0">2.5.1. Compute</a></li>
|
||||
<li><a href="#org2deadc6">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org379e8ba">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org3cc2f21">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org728278b">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc23d9a7">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefd0729">2.7. Test</a></li>
|
||||
<li><a href="#orge43dd15">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48b6ef0" class="outline-2">
|
||||
<h2 id="org48b6ef0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org58f580e" class="outline-2">
|
||||
<h2 id="org58f580e"><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-org517d6e5" class="outline-3">
|
||||
<h3 id="org517d6e5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org794f358" class="outline-3">
|
||||
<h3 id="org794f358"><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-org7c6e6d2" class="outline-3">
|
||||
<h3 id="org7c6e6d2"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9ca5e37" class="outline-3">
|
||||
<h3 id="org9ca5e37"><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-org1744e1f" class="outline-3">
|
||||
<h3 id="org1744e1f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org4c8f5b1" class="outline-3">
|
||||
<h3 id="org4c8f5b1"><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-orge043919" class="outline-3">
|
||||
<h3 id="orge043919"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org5d00177" class="outline-3">
|
||||
<h3 id="org5d00177"><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-orgfa6adc5" class="outline-4">
|
||||
<h4 id="orgfa6adc5"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org02e9c8b" class="outline-4">
|
||||
<h4 id="org02e9c8b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd790e3d" class="outline-3">
|
||||
<h3 id="orgd790e3d"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org2f7775f" class="outline-3">
|
||||
<h3 id="org2f7775f"><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-orgf4615af" class="outline-4">
|
||||
<h4 id="orgf4615af"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org660c72e" class="outline-4">
|
||||
<h4 id="org660c72e"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb94eac" class="outline-2">
|
||||
<h2 id="orgdb94eac"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfe6336c" class="outline-2">
|
||||
<h2 id="orgfe6336c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org82c6f31" class="outline-3">
|
||||
<h3 id="org82c6f31"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org7d39fc6" class="outline-3">
|
||||
<h3 id="org7d39fc6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org82e7d8f" class="outline-3">
|
||||
<h3 id="org82e7d8f"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org32ccbbb" class="outline-3">
|
||||
<h3 id="org32ccbbb"><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-org82fff0a" class="outline-4">
|
||||
<h4 id="org82fff0a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org19d2002" class="outline-4">
|
||||
<h4 id="org19d2002"><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-orgf13bb47" class="outline-4">
|
||||
<h4 id="orgf13bb47"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgca0bc0d" class="outline-4">
|
||||
<h4 id="orgca0bc0d"><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-orgcb8a713" class="outline-4">
|
||||
<h4 id="orgcb8a713"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org641182f" class="outline-4">
|
||||
<h4 id="org641182f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org085482d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc515992" 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-orge5f17cb" class="outline-4">
|
||||
<h4 id="orge5f17cb"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgf617798" class="outline-4">
|
||||
<h4 id="orgf617798"><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-org49fa493" class="outline-5">
|
||||
<h5 id="org49fa493"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orgeba7185" class="outline-5">
|
||||
<h5 id="orgeba7185"><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-org4a7d8f1" class="outline-5">
|
||||
<h5 id="org4a7d8f1"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org04b4e84" class="outline-5">
|
||||
<h5 id="org04b4e84"><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-org004afca" class="outline-3">
|
||||
<h3 id="org004afca"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1182ad8" class="outline-3">
|
||||
<h3 id="org1182ad8"><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-org6652a34" class="outline-4">
|
||||
<h4 id="org6652a34"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6c52e76" class="outline-4">
|
||||
<h4 id="org6c52e76"><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-org9e1f91e" class="outline-4">
|
||||
<h4 id="org9e1f91e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org93ed438" class="outline-4">
|
||||
<h4 id="org93ed438"><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-org6c59b34" class="outline-4">
|
||||
<h4 id="org6c59b34"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org2f3d9a6" class="outline-4">
|
||||
<h4 id="org2f3d9a6"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgfca805b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf820210" 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-org6657eb7" class="outline-3">
|
||||
<h3 id="org6657eb7"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org8938630" class="outline-3">
|
||||
<h3 id="org8938630"><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-orgb5503d2" class="outline-4">
|
||||
<h4 id="orgb5503d2"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgd3ed581" class="outline-4">
|
||||
<h4 id="orgd3ed581"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgc044d39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff0fa5b" 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-org712b1b2" class="outline-4">
|
||||
<h4 id="org712b1b2"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org114cbc1" class="outline-4">
|
||||
<h4 id="org114cbc1"><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-orgc09c158" class="outline-3">
|
||||
<h3 id="orgc09c158"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgada8c13" class="outline-3">
|
||||
<h3 id="orgada8c13"><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-orga92570a" class="outline-4">
|
||||
<h4 id="orga92570a"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgd42a8e0" class="outline-4">
|
||||
<h4 id="orgd42a8e0"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgad2bb82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f6e2a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org510760c" class="outline-4">
|
||||
<h4 id="org510760c"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2deadc6" class="outline-4">
|
||||
<h4 id="org2deadc6"><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-org379e8ba" class="outline-3">
|
||||
<h3 id="org379e8ba"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org3cc2f21" class="outline-3">
|
||||
<h3 id="org3cc2f21"><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-org728278b" class="outline-4">
|
||||
<h4 id="org728278b"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc23d9a7" class="outline-4">
|
||||
<h4 id="orgc23d9a7"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefd0729" class="outline-3">
|
||||
<h3 id="orgefd0729"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orge43dd15" class="outline-3">
|
||||
<h3 id="orge43dd15"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orgec3fbf1">1. Context</a>
|
||||
<li><a href="#org27b4baf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org59c9a07">1.1. Data structure</a></li>
|
||||
<li><a href="#org8305c0a">1.2. Access functions</a></li>
|
||||
<li><a href="#org5d1ae48">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcf8bfa1">1.4. Test</a></li>
|
||||
<li><a href="#org8f2e41f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfd342c7">1.2. Access functions</a></li>
|
||||
<li><a href="#org20f6070">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc24d262">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org416eb48">2. Computation</a>
|
||||
<li><a href="#org3c15adb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0960fe">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgabd382a">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd0916b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf81d03d">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge6c0d96">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf715faa">2.1.1. Get</a></li>
|
||||
<li><a href="#org631bd08">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1a3117d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org676f9df">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org286063b">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1286925">2.2.1. Get</a></li>
|
||||
<li><a href="#orge708663">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge173986">2.2.3. Test</a></li>
|
||||
<li><a href="#org1b4d3d2">2.2.1. Get</a></li>
|
||||
<li><a href="#org4108371">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdea89c1">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-orgec3fbf1" class="outline-2">
|
||||
<h2 id="orgec3fbf1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org27b4baf" class="outline-2">
|
||||
<h2 id="org27b4baf"><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-org59c9a07" class="outline-3">
|
||||
<h3 id="org59c9a07"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8f2e41f" class="outline-3">
|
||||
<h3 id="org8f2e41f"><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-org8305c0a" class="outline-3">
|
||||
<h3 id="org8305c0a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfd342c7" class="outline-3">
|
||||
<h3 id="orgfd342c7"><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-org5d1ae48" class="outline-3">
|
||||
<h3 id="org5d1ae48"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org20f6070" class="outline-3">
|
||||
<h3 id="org20f6070"><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-orgcf8bfa1" class="outline-3">
|
||||
<h3 id="orgcf8bfa1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc24d262" class="outline-3">
|
||||
<h3 id="orgc24d262"><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-org416eb48" class="outline-2">
|
||||
<h2 id="org416eb48"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3c15adb" class="outline-2">
|
||||
<h2 id="org3c15adb"><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-orgd0960fe" class="outline-3">
|
||||
<h3 id="orgd0960fe"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgabd382a" class="outline-3">
|
||||
<h3 id="orgabd382a"><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-orgfd0916b" class="outline-4">
|
||||
<h4 id="orgfd0916b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf715faa" class="outline-4">
|
||||
<h4 id="orgf715faa"><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-orgf81d03d" class="outline-4">
|
||||
<h4 id="orgf81d03d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org631bd08" class="outline-4">
|
||||
<h4 id="org631bd08"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7f2b8c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b30bd8" 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-orge6c0d96" class="outline-4">
|
||||
<h4 id="orge6c0d96"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1a3117d" class="outline-4">
|
||||
<h4 id="org1a3117d"><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-org676f9df" class="outline-3">
|
||||
<h3 id="org676f9df"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org286063b" class="outline-3">
|
||||
<h3 id="org286063b"><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-org1286925" class="outline-4">
|
||||
<h4 id="org1286925"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1b4d3d2" class="outline-4">
|
||||
<h4 id="org1b4d3d2"><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-orge708663" class="outline-4">
|
||||
<h4 id="orge708663"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4108371" class="outline-4">
|
||||
<h4 id="org4108371"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org957e235" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd3c3f9" 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-orge173986" class="outline-4">
|
||||
<h4 id="orge173986"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdea89c1" class="outline-4">
|
||||
<h4 id="orgdea89c1"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org7b786f7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7b891bf">2. Precision</a></li>
|
||||
<li><a href="#orgcb3a950">3. Range</a></li>
|
||||
<li><a href="#org91ba93f">4. Helper functions</a>
|
||||
<li><a href="#orga480872">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4b58cfb">2. Precision</a></li>
|
||||
<li><a href="#orgdc00676">3. Range</a></li>
|
||||
<li><a href="#org3e12321">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8c29a87">4.1. Epsilon</a></li>
|
||||
<li><a href="#org5eea753">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orge21eed5">4.1. Epsilon</a></li>
|
||||
<li><a href="#org3f06a90">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95ad33a">5. Approximate functions</a>
|
||||
<li><a href="#orgf3ec939">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc647dc9">5.1. Exponential</a></li>
|
||||
<li><a href="#org71ed4bf">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-org7b786f7" class="outline-2">
|
||||
<h2 id="org7b786f7"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orga480872" class="outline-2">
|
||||
<h2 id="orga480872"><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="org2ae3131" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf260306" 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-org7b891bf" class="outline-2">
|
||||
<h2 id="org7b891bf"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4b58cfb" class="outline-2">
|
||||
<h2 id="org4b58cfb"><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-orgcb3a950" class="outline-2">
|
||||
<h2 id="orgcb3a950"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgdc00676" class="outline-2">
|
||||
<h2 id="orgdc00676"><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-org91ba93f" class="outline-2">
|
||||
<h2 id="org91ba93f"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org3e12321" class="outline-2">
|
||||
<h2 id="org3e12321"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org8c29a87" class="outline-3">
|
||||
<h3 id="org8c29a87"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orge21eed5" class="outline-3">
|
||||
<h3 id="orge21eed5"><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-org5eea753" class="outline-3">
|
||||
<h3 id="org5eea753"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org3f06a90" class="outline-3">
|
||||
<h3 id="org3f06a90"><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-org95ad33a" class="outline-2">
|
||||
<h2 id="org95ad33a"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgf3ec939" class="outline-2">
|
||||
<h2 id="orgf3ec939"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgc647dc9" class="outline-3">
|
||||
<h3 id="orgc647dc9"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org71ed4bf" class="outline-3">
|
||||
<h3 id="org71ed4bf"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org41e0f07">1. Context</a>
|
||||
<li><a href="#org678bb2e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org379b97e">1.1. Data structure</a></li>
|
||||
<li><a href="#org156c75a">1.2. Access functions</a>
|
||||
<li><a href="#org009c643">1.1. Data structure</a></li>
|
||||
<li><a href="#org60f1d2d">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge7c18dd">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga0529e5">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgc40823d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org3d244b0">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe4ee48">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org90bee6e">1.4. Test</a></li>
|
||||
<li><a href="#org69b90dc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org183ce33">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41e0f07" class="outline-2">
|
||||
<h2 id="org41e0f07"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org678bb2e" class="outline-2">
|
||||
<h2 id="org678bb2e"><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-org379b97e" class="outline-3">
|
||||
<h3 id="org379b97e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org009c643" class="outline-3">
|
||||
<h3 id="org009c643"><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-org156c75a" class="outline-3">
|
||||
<h3 id="org156c75a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org60f1d2d" class="outline-3">
|
||||
<h3 id="org60f1d2d"><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-orge7c18dd" class="outline-4">
|
||||
<h4 id="orge7c18dd"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgc40823d" class="outline-4">
|
||||
<h4 id="orgc40823d"><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-orga0529e5" class="outline-4">
|
||||
<h4 id="orga0529e5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org3d244b0" class="outline-4">
|
||||
<h4 id="org3d244b0"><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-orgbe4ee48" class="outline-3">
|
||||
<h3 id="orgbe4ee48"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org69b90dc" class="outline-3">
|
||||
<h3 id="org69b90dc"><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-org90bee6e" class="outline-3">
|
||||
<h3 id="org90bee6e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org183ce33" class="outline-3">
|
||||
<h3 id="org183ce33"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org7cf448a">1. Headers</a></li>
|
||||
<li><a href="#org9408f8e">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org5e4bf89">1. Headers</a></li>
|
||||
<li><a href="#orgf52d30a">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org942da72">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org00b81da">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6e7a5c6">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org6f8ae1f">2.1.2. API</a></li>
|
||||
<li><a href="#orgc531900">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgaa21b91">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org841376a">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org8a18bc6">2.1.2. API</a></li>
|
||||
<li><a href="#orgb3e683d">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org31648f4">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc508d6b">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgcca40e2">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51c36d6">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb2dca9d">2.1.6. C sources</a></li>
|
||||
<li><a href="#org35dbfe0">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga2801a9">2.1.8. Performance</a></li>
|
||||
<li><a href="#org90706ae">2.1.9. Tests</a></li>
|
||||
<li><a href="#org4e51dd1">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5d27b7d">2.1.6. C sources</a></li>
|
||||
<li><a href="#org4dc0e5f">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgbe581ea">2.1.8. Performance</a></li>
|
||||
<li><a href="#org9ceac54">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org909e4ea">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orge3063be">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb944ede">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org580b4a2">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgec3934d">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org5afb008">3.1.2. API</a></li>
|
||||
<li><a href="#orgfeeae1d">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf2fc9a4">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org32a17dd">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org0a61b2c">3.1.2. API</a></li>
|
||||
<li><a href="#org5ed256a">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgaf04082">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5f30db">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orge022472">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba6c2d7">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org12a4381">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgf4a34b3">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgce4d9c2">3.1.8. Performance</a></li>
|
||||
<li><a href="#org578742f">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgec2f660">3.1.6. C sources</a></li>
|
||||
<li><a href="#org68090ad">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga2ccf35">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e77b43">4. Woodbury 2x2</a>
|
||||
<li><a href="#org265e51c">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgcedf93a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org0818846">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0546929">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orge10a068">4.1.2. API</a></li>
|
||||
<li><a href="#org068f855">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1cf8434">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org25e12f9">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org0eb8fdf">4.1.2. API</a></li>
|
||||
<li><a href="#orgcf696af">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgfa63656">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org24070ec">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org5c6996e">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org767bd17">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga937867">4.1.6. C sources</a></li>
|
||||
<li><a href="#org827d7a1">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgaf06341">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgc32fc4e">4.1.9. Tests</a></li>
|
||||
<li><a href="#org7d7ce0f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb0e74a2">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgd206ce8">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org135660a">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgcd89489">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org276d65c">5. Woodbury 3x3</a>
|
||||
<li><a href="#org50edc1b">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org5a676ff">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org8892e95">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org52b2288">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd30b469">5.1.2. API</a></li>
|
||||
<li><a href="#org90895ac">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd9e1be2">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org88db53d">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd26f032">5.1.2. API</a></li>
|
||||
<li><a href="#org274b627">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org9027e17">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge72d865">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org99b93b8">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf26ac29">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdaa55c4">5.1.6. C sources</a></li>
|
||||
<li><a href="#org18bcb6b">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdf70821">5.1.8. Performance</a></li>
|
||||
<li><a href="#org1043c8e">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgf45a523">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5f65986">5.1.6. C sources</a></li>
|
||||
<li><a href="#org596f7af">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9d0308c">5.1.8. Performance</a></li>
|
||||
<li><a href="#orga5310ff">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaaa58f7">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org8f657d8">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2e3098f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org4886509">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4c6eb4c">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org2e1c19d">6.1.2. API</a></li>
|
||||
<li><a href="#orgec5bd2b">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orge32d931">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgbe4779c">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org0a2a2d6">6.1.2. API</a></li>
|
||||
<li><a href="#org9eb0013">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org7434d73">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org2b3a37e">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org7275805">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcec1624">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgedca0c3">6.1.6. C source</a></li>
|
||||
<li><a href="#org593c3a4">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd9dcf72">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgeb5c727">6.1.9. Test</a></li>
|
||||
<li><a href="#org1e562fc">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org064bbfa">6.1.6. C source</a></li>
|
||||
<li><a href="#org89ee6b9">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org679386a">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgb561641">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bb72a7">7. End of files</a></li>
|
||||
<li><a href="#orgc90a308">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cf448a" class="outline-2">
|
||||
<h2 id="org7cf448a"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org5e4bf89" class="outline-2">
|
||||
<h2 id="org5e4bf89"><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-org9408f8e" class="outline-2">
|
||||
<h2 id="org9408f8e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgf52d30a" class="outline-2">
|
||||
<h2 id="orgf52d30a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org942da72" class="outline-3">
|
||||
<h3 id="org942da72"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org00b81da" class="outline-3">
|
||||
<h3 id="org00b81da"><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-org6e7a5c6" class="outline-4">
|
||||
<h4 id="org6e7a5c6"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org841376a" class="outline-4">
|
||||
<h4 id="org841376a"><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-org6f8ae1f" class="outline-4">
|
||||
<h4 id="org6f8ae1f"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org8a18bc6" class="outline-4">
|
||||
<h4 id="org8a18bc6"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4524690" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65fe00b" 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-orgc531900" class="outline-4">
|
||||
<h4 id="orgc531900"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb3e683d" class="outline-4">
|
||||
<h4 id="orgb3e683d"><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-orgaa21b91" class="outline-4">
|
||||
<h4 id="orgaa21b91"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org31648f4" class="outline-4">
|
||||
<h4 id="org31648f4"><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-orgc508d6b" class="outline-5">
|
||||
<h5 id="orgc508d6b"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgcca40e2" class="outline-5">
|
||||
<h5 id="orgcca40e2"><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-org51c36d6" class="outline-4">
|
||||
<h4 id="org51c36d6"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org4e51dd1" class="outline-4">
|
||||
<h4 id="org4e51dd1"><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-orgb2dca9d" class="outline-4">
|
||||
<h4 id="orgb2dca9d"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5d27b7d" class="outline-4">
|
||||
<h4 id="org5d27b7d"><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="orga1a7547"><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="org58104ee"><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="org7e2d1ff"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd8c5b41"><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="org2bb1015"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org2acd54f"><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-org35dbfe0" class="outline-4">
|
||||
<h4 id="org35dbfe0"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4dc0e5f" class="outline-4">
|
||||
<h4 id="org4dc0e5f"><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-orga2801a9" class="outline-4">
|
||||
<h4 id="orga2801a9"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgbe581ea" class="outline-4">
|
||||
<h4 id="orgbe581ea"><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-org90706ae" class="outline-4">
|
||||
<h4 id="org90706ae"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org9ceac54" class="outline-4">
|
||||
<h4 id="org9ceac54"><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-org909e4ea" class="outline-2">
|
||||
<h2 id="org909e4ea"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orge3063be" class="outline-2">
|
||||
<h2 id="orge3063be"><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-orgb944ede" class="outline-3">
|
||||
<h3 id="orgb944ede"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org580b4a2" class="outline-3">
|
||||
<h3 id="org580b4a2"><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-orgec3934d" class="outline-4">
|
||||
<h4 id="orgec3934d"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org32a17dd" class="outline-4">
|
||||
<h4 id="org32a17dd"><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-org5afb008" class="outline-4">
|
||||
<h4 id="org5afb008"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org0a61b2c" class="outline-4">
|
||||
<h4 id="org0a61b2c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgbcb056a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0d4a06" 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-orgfeeae1d" class="outline-4">
|
||||
<h4 id="orgfeeae1d"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5ed256a" class="outline-4">
|
||||
<h4 id="org5ed256a"><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-orgf2fc9a4" class="outline-4">
|
||||
<h4 id="orgf2fc9a4"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgaf04082" class="outline-4">
|
||||
<h4 id="orgaf04082"><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-orgc5f30db" class="outline-5">
|
||||
<h5 id="orgc5f30db"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orge022472" class="outline-5">
|
||||
<h5 id="orge022472"><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-orgba6c2d7" class="outline-4">
|
||||
<h4 id="orgba6c2d7"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org578742f" class="outline-4">
|
||||
<h4 id="org578742f"><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-org12a4381" class="outline-4">
|
||||
<h4 id="org12a4381"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgec2f660" class="outline-4">
|
||||
<h4 id="orgec2f660"><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="orgeba2d25"><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="org12cd5b6"><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="orgebcbb66"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org6bc659e"><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="org148599c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org379c5e8"><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-orgf4a34b3" class="outline-4">
|
||||
<h4 id="orgf4a34b3"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org68090ad" class="outline-4">
|
||||
<h4 id="org68090ad"><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-orgce4d9c2" class="outline-4">
|
||||
<h4 id="orgce4d9c2"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga2ccf35" class="outline-4">
|
||||
<h4 id="orga2ccf35"><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-org4e77b43" class="outline-2">
|
||||
<h2 id="org4e77b43"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org265e51c" class="outline-2">
|
||||
<h2 id="org265e51c"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgcedf93a" class="outline-3">
|
||||
<h3 id="orgcedf93a"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org0818846" class="outline-3">
|
||||
<h3 id="org0818846"><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-org0546929" class="outline-4">
|
||||
<h4 id="org0546929"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org25e12f9" class="outline-4">
|
||||
<h4 id="org25e12f9"><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-orge10a068" class="outline-4">
|
||||
<h4 id="orge10a068"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org0eb8fdf" class="outline-4">
|
||||
<h4 id="org0eb8fdf"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org54684e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd15ebd" 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-org068f855" class="outline-4">
|
||||
<h4 id="org068f855"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcf696af" class="outline-4">
|
||||
<h4 id="orgcf696af"><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-org1cf8434" class="outline-4">
|
||||
<h4 id="org1cf8434"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgfa63656" class="outline-4">
|
||||
<h4 id="orgfa63656"><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-org24070ec" class="outline-5">
|
||||
<h5 id="org24070ec"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org5c6996e" class="outline-5">
|
||||
<h5 id="org5c6996e"><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-org767bd17" class="outline-4">
|
||||
<h4 id="org767bd17"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7d7ce0f" class="outline-4">
|
||||
<h4 id="org7d7ce0f"><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-orga937867" class="outline-4">
|
||||
<h4 id="orga937867"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb0e74a2" class="outline-4">
|
||||
<h4 id="orgb0e74a2"><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="org6a59022"><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="orge2c2671"><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-org827d7a1" class="outline-4">
|
||||
<h4 id="org827d7a1"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd206ce8" class="outline-4">
|
||||
<h4 id="orgd206ce8"><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-orgaf06341" class="outline-4">
|
||||
<h4 id="orgaf06341"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org135660a" class="outline-4">
|
||||
<h4 id="org135660a"><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-orgc32fc4e" class="outline-4">
|
||||
<h4 id="orgc32fc4e"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgcd89489" class="outline-4">
|
||||
<h4 id="orgcd89489"><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-org276d65c" class="outline-2">
|
||||
<h2 id="org276d65c"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org50edc1b" class="outline-2">
|
||||
<h2 id="org50edc1b"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org5a676ff" class="outline-3">
|
||||
<h3 id="org5a676ff"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org8892e95" class="outline-3">
|
||||
<h3 id="org8892e95"><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-org52b2288" class="outline-4">
|
||||
<h4 id="org52b2288"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org88db53d" class="outline-4">
|
||||
<h4 id="org88db53d"><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-orgd30b469" class="outline-4">
|
||||
<h4 id="orgd30b469"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd26f032" class="outline-4">
|
||||
<h4 id="orgd26f032"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgcf5c0ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b02197" 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-org90895ac" class="outline-4">
|
||||
<h4 id="org90895ac"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org274b627" class="outline-4">
|
||||
<h4 id="org274b627"><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-orgd9e1be2" class="outline-4">
|
||||
<h4 id="orgd9e1be2"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9027e17" class="outline-4">
|
||||
<h4 id="org9027e17"><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-orge72d865" class="outline-5">
|
||||
<h5 id="orge72d865"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org99b93b8" class="outline-5">
|
||||
<h5 id="org99b93b8"><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-orgf26ac29" class="outline-4">
|
||||
<h4 id="orgf26ac29"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf45a523" class="outline-4">
|
||||
<h4 id="orgf45a523"><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-orgdaa55c4" class="outline-4">
|
||||
<h4 id="orgdaa55c4"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5f65986" class="outline-4">
|
||||
<h4 id="org5f65986"><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="orgc77ee99"><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="orgabf8293"><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-org18bcb6b" class="outline-4">
|
||||
<h4 id="org18bcb6b"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org596f7af" class="outline-4">
|
||||
<h4 id="org596f7af"><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-orgdf70821" class="outline-4">
|
||||
<h4 id="orgdf70821"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9d0308c" class="outline-4">
|
||||
<h4 id="org9d0308c"><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-org1043c8e" class="outline-4">
|
||||
<h4 id="org1043c8e"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orga5310ff" class="outline-4">
|
||||
<h4 id="orga5310ff"><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-orgaaa58f7" class="outline-2">
|
||||
<h2 id="orgaaa58f7"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org8f657d8" class="outline-2">
|
||||
<h2 id="org8f657d8"><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-org2e3098f" class="outline-3">
|
||||
<h3 id="org2e3098f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org4886509" class="outline-3">
|
||||
<h3 id="org4886509"><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-org4c6eb4c" class="outline-4">
|
||||
<h4 id="org4c6eb4c"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgbe4779c" class="outline-4">
|
||||
<h4 id="orgbe4779c"><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-org2e1c19d" class="outline-4">
|
||||
<h4 id="org2e1c19d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org0a2a2d6" class="outline-4">
|
||||
<h4 id="org0a2a2d6"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="orgf68fd56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7164a97" 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-orgec5bd2b" class="outline-4">
|
||||
<h4 id="orgec5bd2b"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9eb0013" class="outline-4">
|
||||
<h4 id="org9eb0013"><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-orge32d931" class="outline-4">
|
||||
<h4 id="orge32d931"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org7434d73" class="outline-4">
|
||||
<h4 id="org7434d73"><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-org2b3a37e" class="outline-5">
|
||||
<h5 id="org2b3a37e"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org7275805" class="outline-5">
|
||||
<h5 id="org7275805"><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-orgcec1624" class="outline-4">
|
||||
<h4 id="orgcec1624"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1e562fc" class="outline-4">
|
||||
<h4 id="org1e562fc"><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-orgedca0c3" class="outline-4">
|
||||
<h4 id="orgedca0c3"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org064bbfa" class="outline-4">
|
||||
<h4 id="org064bbfa"><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="orgbf40284"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org9d4619a"><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-org593c3a4" class="outline-4">
|
||||
<h4 id="org593c3a4"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org89ee6b9" class="outline-4">
|
||||
<h4 id="org89ee6b9"><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-orgd9dcf72" class="outline-4">
|
||||
<h4 id="orgd9dcf72"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org679386a" class="outline-4">
|
||||
<h4 id="org679386a"><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-orgeb5c727" class="outline-4">
|
||||
<h4 id="orgeb5c727"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgb561641" class="outline-4">
|
||||
<h4 id="orgb561641"><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-org8bb72a7" class="outline-2">
|
||||
<h2 id="org8bb72a7"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgc90a308" class="outline-2">
|
||||
<h2 id="orgc90a308"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#orge0a1203">1. CHBrClF</a>
|
||||
<li><a href="#orgf89f8a9">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2cb920">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2bf6e7c">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0ab49e6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org47dba32">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge285fd8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org69da6d3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org595f528">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2b96d93">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74630c8">2. N2</a>
|
||||
<li><a href="#orgfe1326a">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org1aefc7b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org49bc2d5">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7d46940">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgb0e6386">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6b6c2a1">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd71ae44">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0a1203" class="outline-2">
|
||||
<h2 id="orge0a1203"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgf89f8a9" class="outline-2">
|
||||
<h2 id="orgf89f8a9"><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-orgc2cb920" class="outline-3">
|
||||
<h3 id="orgc2cb920"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge285fd8" class="outline-3">
|
||||
<h3 id="orge285fd8"><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-org2bf6e7c" class="outline-3">
|
||||
<h3 id="org2bf6e7c"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org69da6d3" class="outline-3">
|
||||
<h3 id="org69da6d3"><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-org0ab49e6" class="outline-3">
|
||||
<h3 id="org0ab49e6"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org595f528" class="outline-3">
|
||||
<h3 id="org595f528"><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)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org47dba32" class="outline-3">
|
||||
<h3 id="org47dba32"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2b96d93" class="outline-3">
|
||||
<h3 id="org2b96d93"><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.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74630c8" class="outline-2">
|
||||
<h2 id="org74630c8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgfe1326a" class="outline-2">
|
||||
<h2 id="orgfe1326a"><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
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aefc7b" class="outline-3">
|
||||
<h3 id="org1aefc7b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb0e6386" class="outline-3">
|
||||
<h3 id="orgb0e6386"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49bc2d5" class="outline-3">
|
||||
<h3 id="org49bc2d5"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6b6c2a1" class="outline-3">
|
||||
<h3 id="org6b6c2a1"><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.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d46940" class="outline-3">
|
||||
<h3 id="org7d46940"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgd71ae44" class="outline-3">
|
||||
<h3 id="orgd71ae44"><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
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org4e9d2a6">1. Local functions</a>
|
||||
<li><a href="#orgb421c4d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org856f31c">1.1. Open file</a></li>
|
||||
<li><a href="#orgc606e4c">1.2. Electron</a></li>
|
||||
<li><a href="#org970ceb3">1.3. Nucleus</a>
|
||||
<li><a href="#org0756cdf">1.1. Open file</a></li>
|
||||
<li><a href="#orgfc2dcc7">1.2. Electron</a></li>
|
||||
<li><a href="#org972c3cb">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org8e5bcc6">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgf2a632f">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org3a713b0">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgef4f1e2">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org70aa17a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org849e52e">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4920cf">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgfac2cff">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3b0584">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge5dc9a0">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd15b049">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga6b480b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org809c919">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org5338a38">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgab74cde">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge89bfe0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org555d10f">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org714a656">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org6d9df3c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org04454e8">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgbc8fece">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org52cae13">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3568c8b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga12824f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org65885cf">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1b1da7d">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0306476">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf472431">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd09d63f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org08a3777">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org862683e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org839df86">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org974b25b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0f85c28">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org5c6efe7">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2ef7337">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc32473f">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga6a49c2">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org05b3d00">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc59eb80">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8411454">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4ab498c">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4020c8">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc68752f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bf155f">2. Read everything</a></li>
|
||||
<li><a href="#org6b5cbb0">3. Test</a>
|
||||
<li><a href="#org97ab63a">2. Read everything</a></li>
|
||||
<li><a href="#orga1871e1">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org63ce9af">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5cf1ab1">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6cc77ce">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgb545386">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org88d228e">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf29d798">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgfaeda72">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org0be0ca3">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-org4e9d2a6" class="outline-2">
|
||||
<h2 id="org4e9d2a6"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgb421c4d" class="outline-2">
|
||||
<h2 id="orgb421c4d"><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-org856f31c" class="outline-3">
|
||||
<h3 id="org856f31c"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org0756cdf" class="outline-3">
|
||||
<h3 id="org0756cdf"><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-orgc606e4c" class="outline-3">
|
||||
<h3 id="orgc606e4c"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfc2dcc7" class="outline-3">
|
||||
<h3 id="orgfc2dcc7"><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-org970ceb3" class="outline-3">
|
||||
<h3 id="org970ceb3"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org972c3cb" class="outline-3">
|
||||
<h3 id="org972c3cb"><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-org8e5bcc6" class="outline-4">
|
||||
<h4 id="org8e5bcc6"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgef4f1e2" class="outline-4">
|
||||
<h4 id="orgef4f1e2"><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-orgf2a632f" class="outline-4">
|
||||
<h4 id="orgf2a632f"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org70aa17a" class="outline-4">
|
||||
<h4 id="org70aa17a"><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-org3a713b0" class="outline-4">
|
||||
<h4 id="org3a713b0"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org849e52e" class="outline-4">
|
||||
<h4 id="org849e52e"><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-orgc4920cf" class="outline-3">
|
||||
<h3 id="orgc4920cf"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgfac2cff" class="outline-3">
|
||||
<h3 id="orgfac2cff"><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-orgc3b0584" class="outline-4">
|
||||
<h4 id="orgc3b0584"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3568c8b" class="outline-4">
|
||||
<h4 id="org3568c8b"><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-orge5dc9a0" class="outline-4">
|
||||
<h4 id="orge5dc9a0"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orga12824f" class="outline-4">
|
||||
<h4 id="orga12824f"><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-orgd15b049" class="outline-4">
|
||||
<h4 id="orgd15b049"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org65885cf" class="outline-4">
|
||||
<h4 id="org65885cf"><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-orga6b480b" class="outline-4">
|
||||
<h4 id="orga6b480b"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org1b1da7d" class="outline-4">
|
||||
<h4 id="org1b1da7d"><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-org809c919" class="outline-4">
|
||||
<h4 id="org809c919"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org0306476" class="outline-4">
|
||||
<h4 id="org0306476"><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-org5338a38" class="outline-4">
|
||||
<h4 id="org5338a38"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgf472431" class="outline-4">
|
||||
<h4 id="orgf472431"><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-orgab74cde" class="outline-4">
|
||||
<h4 id="orgab74cde"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgd09d63f" class="outline-4">
|
||||
<h4 id="orgd09d63f"><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-orge89bfe0" class="outline-4">
|
||||
<h4 id="orge89bfe0"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org08a3777" class="outline-4">
|
||||
<h4 id="org08a3777"><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-org555d10f" class="outline-4">
|
||||
<h4 id="org555d10f"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org862683e" class="outline-4">
|
||||
<h4 id="org862683e"><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-org714a656" class="outline-4">
|
||||
<h4 id="org714a656"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org839df86" class="outline-4">
|
||||
<h4 id="org839df86"><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-org6d9df3c" class="outline-4">
|
||||
<h4 id="org6d9df3c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org974b25b" class="outline-4">
|
||||
<h4 id="org974b25b"><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-org04454e8" class="outline-4">
|
||||
<h4 id="org04454e8"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0f85c28" class="outline-4">
|
||||
<h4 id="org0f85c28"><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-orgbc8fece" class="outline-4">
|
||||
<h4 id="orgbc8fece"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org5c6efe7" class="outline-4">
|
||||
<h4 id="org5c6efe7"><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-org52cae13" class="outline-4">
|
||||
<h4 id="org52cae13"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org2ef7337" class="outline-4">
|
||||
<h4 id="org2ef7337"><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-orgc32473f" class="outline-3">
|
||||
<h3 id="orgc32473f"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga6a49c2" class="outline-3">
|
||||
<h3 id="orga6a49c2"><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-org05b3d00" class="outline-4">
|
||||
<h4 id="org05b3d00"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8411454" class="outline-4">
|
||||
<h4 id="org8411454"><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-orgc59eb80" class="outline-4">
|
||||
<h4 id="orgc59eb80"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4ab498c" class="outline-4">
|
||||
<h4 id="org4ab498c"><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-orgd4020c8" class="outline-3">
|
||||
<h3 id="orgd4020c8"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc68752f" class="outline-3">
|
||||
<h3 id="orgc68752f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6bf155f" class="outline-2">
|
||||
<h2 id="org6bf155f"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org97ab63a" class="outline-2">
|
||||
<h2 id="org97ab63a"><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-org6b5cbb0" class="outline-2">
|
||||
<h2 id="org6b5cbb0"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga1871e1" class="outline-2">
|
||||
<h2 id="orga1871e1"><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-org63ce9af" class="outline-4">
|
||||
<h4 id="org63ce9af"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org88d228e" class="outline-4">
|
||||
<h4 id="org88d228e"><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-org5cf1ab1" class="outline-4">
|
||||
<h4 id="org5cf1ab1"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgf29d798" class="outline-4">
|
||||
<h4 id="orgf29d798"><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-org6cc77ce" class="outline-4">
|
||||
<h4 id="org6cc77ce"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgfaeda72" class="outline-4">
|
||||
<h4 id="orgfaeda72"><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-orgb545386" class="outline-4">
|
||||
<h4 id="orgb545386"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org0be0ca3" class="outline-4">
|
||||
<h4 id="org0be0ca3"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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>
|
||||
<!-- 2024-12-20 Fri 12:55 -->
|
||||
<!-- 2024-12-20 Fri 14:06 -->
|
||||
<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="#org1bc363b">1. Verificarlo probes</a>
|
||||
<li><a href="#orgc1c3f46">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org7efadd1">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1d7a2fb">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge8d5b54">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd5c7219">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org35ad6af">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7ff12fa">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org50c3edb">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org337a305">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb5fda6a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org08f82b2">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="#org6671b2b">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf86f129">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bc363b" class="outline-2">
|
||||
<h2 id="org1bc363b"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgc1c3f46" class="outline-2">
|
||||
<h2 id="orgc1c3f46"><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-org7efadd1" class="outline-3">
|
||||
<h3 id="org7efadd1"><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-org7ff12fa" class="outline-3">
|
||||
<h3 id="org7ff12fa"><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-org1d7a2fb" class="outline-3">
|
||||
<h3 id="org1d7a2fb"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org50c3edb" class="outline-3">
|
||||
<h3 id="org50c3edb"><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-orge8d5b54" class="outline-3">
|
||||
<h3 id="orge8d5b54"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org337a305" class="outline-3">
|
||||
<h3 id="org337a305"><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-orgd5c7219" class="outline-3">
|
||||
<h3 id="orgd5c7219"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgb5fda6a" class="outline-3">
|
||||
<h3 id="orgb5fda6a"><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-org35ad6af" class="outline-3">
|
||||
<h3 id="org35ad6af"><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-org08f82b2" class="outline-3">
|
||||
<h3 id="org08f82b2"><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-org6671b2b" class="outline-2">
|
||||
<h2 id="org6671b2b"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf86f129" class="outline-2">
|
||||
<h2 id="orgf86f129"><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: 2024-12-20 Fri 12:55</p>
|
||||
<p class="date">Created: 2024-12-20 Fri 14:06</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