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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-08-31 Thu 16:14 -->
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<!-- 2023-09-11 Mon 15:06 -->
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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
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||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
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||||
<p class="date">Created: 2023-09-11 Mon 15:06</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-08-31 Thu 16:14 -->
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<!-- 2023-09-11 Mon 15:06 -->
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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>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd793185">1. Installing QMCkl</a>
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||||
<li><a href="#orgb76e0ea">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org089bd65">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org47731e7">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org72c4e00">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgc97402c">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org9c9c4e8">2. Using QMCkl</a></li>
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||||
<li><a href="#orgb94acc8">3. Developing in QMCkl</a>
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||||
<li><a href="#org781c717">2. Using QMCkl</a></li>
|
||||
<li><a href="#org6e8edaf">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org46cc3da">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5b0729a">3.2. Source code editing</a></li>
|
||||
<li><a href="#org3d6e82c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org09b6530">3.4. Coding rules</a></li>
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||||
<li><a href="#org0235b9c">3.5. Design of the library</a></li>
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<li><a href="#orgb0d21ab">3.6. Naming conventions</a></li>
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||||
<li><a href="#org38afff8">3.7. Application programming interface</a></li>
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<li><a href="#org2e8319e">3.8. Global state</a></li>
|
||||
<li><a href="#orge292524">3.9. Headers</a></li>
|
||||
<li><a href="#org4bc7d1d">3.10. Low-level functions</a></li>
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||||
<li><a href="#org0f1e99d">3.11. High-level functions</a></li>
|
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<li><a href="#org8c92d37">3.12. Numerical precision</a></li>
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||||
<li><a href="#org9a3ee05">3.13. Algorithms</a></li>
|
||||
<li><a href="#org64a679c">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgeceefe6">3.2. Source code editing</a></li>
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||||
<li><a href="#org2a55631">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgc64357b">3.4. Coding rules</a></li>
|
||||
<li><a href="#org37fd1a2">3.5. Design of the library</a></li>
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||||
<li><a href="#org7b6e0b8">3.6. Naming conventions</a></li>
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||||
<li><a href="#org8f7f609">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org9e12393">3.8. Global state</a></li>
|
||||
<li><a href="#orga2a6b25">3.9. Headers</a></li>
|
||||
<li><a href="#org3cf05c4">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orga968639">3.11. High-level functions</a></li>
|
||||
<li><a href="#org97d259a">3.12. Numerical precision</a></li>
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||||
<li><a href="#org59d198d">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-orgd793185" class="outline-2">
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||||
<h2 id="orgd793185"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb76e0ea" class="outline-2">
|
||||
<h2 id="orgb76e0ea"><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-org089bd65" class="outline-3">
|
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<h3 id="org089bd65"><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-org72c4e00" class="outline-3">
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||||
<h3 id="org72c4e00"><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-org47731e7" class="outline-3">
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||||
<h3 id="org47731e7"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgc97402c" class="outline-3">
|
||||
<h3 id="orgc97402c"><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>
|
||||
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-org9c9c4e8" class="outline-2">
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<h2 id="org9c9c4e8"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org781c717" class="outline-2">
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<h2 id="org781c717"><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-orgb94acc8" class="outline-2">
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||||
<h2 id="orgb94acc8"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org6e8edaf" class="outline-2">
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||||
<h2 id="org6e8edaf"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
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||||
<div id="outline-container-org46cc3da" class="outline-3">
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<h3 id="org46cc3da"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org64a679c" class="outline-3">
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||||
<h3 id="org64a679c"><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-org5b0729a" class="outline-3">
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<h3 id="org5b0729a"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgeceefe6" class="outline-3">
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||||
<h3 id="orgeceefe6"><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-org3d6e82c" class="outline-3">
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||||
<h3 id="org3d6e82c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org2a55631" class="outline-3">
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<h3 id="org2a55631"><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-org09b6530" class="outline-3">
|
||||
<h3 id="org09b6530"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgc64357b" class="outline-3">
|
||||
<h3 id="orgc64357b"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org0235b9c" class="outline-3">
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||||
<h3 id="org0235b9c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org37fd1a2" class="outline-3">
|
||||
<h3 id="org37fd1a2"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgb0d21ab" class="outline-3">
|
||||
<h3 id="orgb0d21ab"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7b6e0b8" class="outline-3">
|
||||
<h3 id="org7b6e0b8"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<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-org38afff8" class="outline-3">
|
||||
<h3 id="org38afff8"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-org8f7f609" class="outline-3">
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||||
<h3 id="org8f7f609"><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-org2e8319e" class="outline-3">
|
||||
<h3 id="org2e8319e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org9e12393" class="outline-3">
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||||
<h3 id="org9e12393"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<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="orgef20454">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org317a7d4">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orge292524" class="outline-3">
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||||
<h3 id="orge292524"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orga2a6b25" class="outline-3">
|
||||
<h3 id="orga2a6b25"><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-org4bc7d1d" class="outline-3">
|
||||
<h3 id="org4bc7d1d"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org3cf05c4" class="outline-3">
|
||||
<h3 id="org3cf05c4"><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="#orgef20454"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org317a7d4"><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-org0f1e99d" class="outline-3">
|
||||
<h3 id="org0f1e99d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orga968639" class="outline-3">
|
||||
<h3 id="orga968639"><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-org8c92d37" class="outline-3">
|
||||
<h3 id="org8c92d37"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org97d259a" class="outline-3">
|
||||
<h3 id="org97d259a"><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="#orgef20454"><code>context</code></a> variable.
|
||||
specified in the <a href="#org317a7d4"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a3ee05" class="outline-3">
|
||||
<h3 id="org9a3ee05"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org59d198d" class="outline-3">
|
||||
<h3 id="org59d198d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:06</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge7521ea">1. Introduction</a></li>
|
||||
<li><a href="#orgdfac544">2. Context</a>
|
||||
<li><a href="#org2e8f85d">1. Introduction</a></li>
|
||||
<li><a href="#org5290243">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8680b50">2.1. Constant data</a>
|
||||
<li><a href="#org580683f">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgb45507a">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgc86a0d8">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9c45003">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org492871d">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org1030139">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc5d8f24">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1908a2a">2.1.2. Access functions</a>
|
||||
<li><a href="#orgdd03e36">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb34c50a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgd79235b">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org264e861">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge5269af">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e7e876">2.2. Computed data</a>
|
||||
<li><a href="#org12d962b">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org6df5738">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgad4dc60">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgab86cdf">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org8f6667b">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgff4f182">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org406b7b4">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org448793e">3. Radial part</a>
|
||||
<li><a href="#org9d931fc">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd07387">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6d6ed51">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org55b55c2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org3f8013e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd18da65">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4c3d570">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ee6b93">4. Polynomial part</a>
|
||||
<li><a href="#org3dba487">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org43a0bbf">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org3f9d729">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7eb1702">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb6f704c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca4f410">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orge2b3130">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org0b810d9">5.1. Values only</a>
|
||||
<li><a href="#orga4b1060">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org5807dd5">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf036a08">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orga6e6194">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org42f05da">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgbba5590">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org82534a8">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c13fa9">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgd010f3d">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga041f9f">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgd43aa15">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb503c83">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org99f2ebc">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org4cb29f9">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga5f7bf4">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7521ea" class="outline-2">
|
||||
<h2 id="orge7521ea"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org2e8f85d" class="outline-2">
|
||||
<h2 id="org2e8f85d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfac544" class="outline-2">
|
||||
<h2 id="orgdfac544"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org5290243" class="outline-2">
|
||||
<h2 id="org5290243"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8680b50" class="outline-3">
|
||||
<h3 id="org8680b50"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org580683f" class="outline-3">
|
||||
<h3 id="org580683f"><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="org5f89bef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7b45c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org805ff00"><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="org8e50cb5"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgb5447b6"><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="orgeac708b"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb45507a" class="outline-4">
|
||||
<h4 id="orgb45507a"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgc86a0d8" class="outline-4">
|
||||
<h4 id="orgc86a0d8"><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="#orgdfac544">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5290243">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c45003" class="outline-5">
|
||||
<h5 id="org9c45003"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org1030139" class="outline-5">
|
||||
<h5 id="org1030139"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org492871d" class="outline-5">
|
||||
<h5 id="org492871d"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc5d8f24" class="outline-5">
|
||||
<h5 id="orgc5d8f24"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1908a2a" class="outline-4">
|
||||
<h4 id="org1908a2a"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgdd03e36" class="outline-4">
|
||||
<h4 id="orgdd03e36"><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="#orgdfac544">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5290243">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb34c50a" class="outline-5">
|
||||
<h5 id="orgb34c50a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org264e861" class="outline-5">
|
||||
<h5 id="org264e861"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd79235b" class="outline-5">
|
||||
<h5 id="orgd79235b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orge5269af" class="outline-5">
|
||||
<h5 id="orge5269af"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e7e876" class="outline-3">
|
||||
<h3 id="org3e7e876"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org12d962b" class="outline-3">
|
||||
<h3 id="org12d962b"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6df5738" class="outline-4">
|
||||
<h4 id="org6df5738"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org8f6667b" class="outline-4">
|
||||
<h4 id="org8f6667b"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad4dc60" class="outline-4">
|
||||
<h4 id="orgad4dc60"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgff4f182" class="outline-4">
|
||||
<h4 id="orgff4f182"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab86cdf" class="outline-4">
|
||||
<h4 id="orgab86cdf"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org406b7b4" class="outline-4">
|
||||
<h4 id="org406b7b4"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org6d6ed51">3.2</a>.
|
||||
See section <a href="#orgd18da65">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org6d6ed51">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org55b55c2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org4c3d570">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org55b55c2">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="#orgca4f410">5</a>.
|
||||
See section <a href="#orge2b3130">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orgca4f410">5</a>.
|
||||
the current coordinates. See section <a href="#orge2b3130">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org448793e" class="outline-2">
|
||||
<h2 id="org448793e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org9d931fc" class="outline-2">
|
||||
<h2 id="org9d931fc"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdd07387" class="outline-3">
|
||||
<h3 id="orgdd07387"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3f8013e" class="outline-3">
|
||||
<h3 id="org3f8013e"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d6ed51" class="outline-3">
|
||||
<h3 id="org6d6ed51"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgd18da65" class="outline-3">
|
||||
<h3 id="orgd18da65"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgd9a1899" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8703401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55b55c2" class="outline-3">
|
||||
<h3 id="org55b55c2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org4c3d570" class="outline-3">
|
||||
<h3 id="org4c3d570"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgd09fc8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a4e1ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ee6b93" class="outline-2">
|
||||
<h2 id="org2ee6b93"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3dba487" class="outline-2">
|
||||
<h2 id="org3dba487"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43a0bbf" class="outline-3">
|
||||
<h3 id="org43a0bbf"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7eb1702" class="outline-3">
|
||||
<h3 id="org7eb1702"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgaadf8d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4cd58a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f9d729" class="outline-3">
|
||||
<h3 id="org3f9d729"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgb6f704c" class="outline-3">
|
||||
<h3 id="orgb6f704c"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org6b064cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd47bf02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca4f410" class="outline-2">
|
||||
<h2 id="orgca4f410"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orge2b3130" class="outline-2">
|
||||
<h2 id="orge2b3130"><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-org0b810d9" class="outline-3">
|
||||
<h3 id="org0b810d9"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orga4b1060" class="outline-3">
|
||||
<h3 id="orga4b1060"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org5807dd5" class="outline-4">
|
||||
<h4 id="org5807dd5"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org42f05da" class="outline-4">
|
||||
<h4 id="org42f05da"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org99a717e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a04aee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf036a08" class="outline-4">
|
||||
<h4 id="orgf036a08"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgbba5590" class="outline-4">
|
||||
<h4 id="orgbba5590"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org1e5548f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org624e675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6e6194" class="outline-4">
|
||||
<h4 id="orga6e6194"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org82534a8" class="outline-4">
|
||||
<h4 id="org82534a8"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c13fa9" class="outline-3">
|
||||
<h3 id="org6c13fa9"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgd010f3d" class="outline-3">
|
||||
<h3 id="orgd010f3d"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orga041f9f" class="outline-4">
|
||||
<h4 id="orga041f9f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org99f2ebc" class="outline-4">
|
||||
<h4 id="org99f2ebc"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org1232a2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82788c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd43aa15" class="outline-4">
|
||||
<h4 id="orgd43aa15"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4cb29f9" class="outline-4">
|
||||
<h4 id="org4cb29f9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org00c0ddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6e3262" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb503c83" class="outline-4">
|
||||
<h4 id="orgb503c83"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga5f7bf4" class="outline-4">
|
||||
<h4 id="orga5f7bf4"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4164,7 +4164,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#orgcc6101e">-</a></li>
|
||||
<li><a href="#org8669962">1. Data types</a>
|
||||
<li><a href="#org69a7db8">-</a></li>
|
||||
<li><a href="#org9eaeeb4">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org4cbf79a">1.1. Vector</a></li>
|
||||
<li><a href="#org1d2bed8">1.2. Matrix</a></li>
|
||||
<li><a href="#orgae5c09a">1.3. Tensor</a></li>
|
||||
<li><a href="#orga37efe2">1.4. Reshaping</a>
|
||||
<li><a href="#org65f8064">1.1. Vector</a></li>
|
||||
<li><a href="#orgc8ca005">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdae9e50">1.3. Tensor</a></li>
|
||||
<li><a href="#org4094b3d">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org1ed91cb">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf60b79b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge9cacfa">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2b073b7">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org597dfe3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc6f16d2">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgac729f0">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0357997">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9b60802">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org9e8588f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org4c264e3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9e1ac70">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6034b6b">1.5. Access macros</a></li>
|
||||
<li><a href="#org33b56da">1.6. Set all elements</a>
|
||||
<li><a href="#org9603155">1.5. Access macros</a></li>
|
||||
<li><a href="#org8332e64">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org6e19eb2">1.6.1. Vector</a></li>
|
||||
<li><a href="#org149ba19">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9d0530f">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgca0ee14">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge861656">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org19f5b05">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29a9417">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org5a333d3">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org2af0371">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgf15ef8e">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabd8a81">2. Matrix operations</a>
|
||||
<li><a href="#org0791c52">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org92e8509">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org5a01067">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgb0e7480">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1d4754c">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org3aa9e5d">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org4c26bd0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6c6f21f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgefa40b9">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6123045">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgeaf724e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgff6f080">2.5.1. C interface</a></li>
|
||||
<li><a href="#org0ebc083">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3afe94b">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org852856a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefd37a7">3. Utilities</a></li>
|
||||
<li><a href="#org7991b53">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc6101e" class="outline-2">
|
||||
<h2 id="orgcc6101e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcc6101e">
|
||||
<div id="outline-container-org69a7db8" class="outline-2">
|
||||
<h2 id="org69a7db8">-</h2>
|
||||
<div class="outline-text-2" id="text-org69a7db8">
|
||||
<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-org8669962" class="outline-2">
|
||||
<h2 id="org8669962"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9eaeeb4" class="outline-2">
|
||||
<h2 id="org9eaeeb4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4cbf79a" class="outline-3">
|
||||
<h3 id="org4cbf79a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org65f8064" class="outline-3">
|
||||
<h3 id="org65f8064"><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-org1d2bed8" class="outline-3">
|
||||
<h3 id="org1d2bed8"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgc8ca005" class="outline-3">
|
||||
<h3 id="orgc8ca005"><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-orgae5c09a" class="outline-3">
|
||||
<h3 id="orgae5c09a"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgdae9e50" class="outline-3">
|
||||
<h3 id="orgdae9e50"><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-orga37efe2" class="outline-3">
|
||||
<h3 id="orga37efe2"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org4094b3d" class="outline-3">
|
||||
<h3 id="org4094b3d"><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-org1ed91cb" class="outline-4">
|
||||
<h4 id="org1ed91cb"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgac729f0" class="outline-4">
|
||||
<h4 id="orgac729f0"><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-orgf60b79b" class="outline-4">
|
||||
<h4 id="orgf60b79b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0357997" class="outline-4">
|
||||
<h4 id="org0357997"><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-orge9cacfa" class="outline-4">
|
||||
<h4 id="orge9cacfa"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org9b60802" class="outline-4">
|
||||
<h4 id="org9b60802"><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-org2b073b7" class="outline-4">
|
||||
<h4 id="org2b073b7"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org9e8588f" class="outline-4">
|
||||
<h4 id="org9e8588f"><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-org597dfe3" class="outline-4">
|
||||
<h4 id="org597dfe3"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org4c264e3" class="outline-4">
|
||||
<h4 id="org4c264e3"><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-orgc6f16d2" class="outline-4">
|
||||
<h4 id="orgc6f16d2"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org9e1ac70" class="outline-4">
|
||||
<h4 id="org9e1ac70"><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-org6034b6b" class="outline-3">
|
||||
<h3 id="org6034b6b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org9603155" class="outline-3">
|
||||
<h3 id="org9603155"><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-org33b56da" class="outline-3">
|
||||
<h3 id="org33b56da"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org8332e64" class="outline-3">
|
||||
<h3 id="org8332e64"><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-org6e19eb2" class="outline-4">
|
||||
<h4 id="org6e19eb2"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgca0ee14" class="outline-4">
|
||||
<h4 id="orgca0ee14"><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-org149ba19" class="outline-4">
|
||||
<h4 id="org149ba19"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orge861656" class="outline-4">
|
||||
<h4 id="orge861656"><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-org9d0530f" class="outline-4">
|
||||
<h4 id="org9d0530f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org19f5b05" class="outline-4">
|
||||
<h4 id="org19f5b05"><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-org29a9417" class="outline-3">
|
||||
<h3 id="org29a9417"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org2af0371" class="outline-3">
|
||||
<h3 id="org2af0371"><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-org5a333d3" class="outline-3">
|
||||
<h3 id="org5a333d3"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgf15ef8e" class="outline-3">
|
||||
<h3 id="orgf15ef8e"><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-orgabd8a81" class="outline-2">
|
||||
<h2 id="orgabd8a81"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0791c52" class="outline-2">
|
||||
<h2 id="org0791c52"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org92e8509" class="outline-3">
|
||||
<h3 id="org92e8509"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org4c26bd0" class="outline-3">
|
||||
<h3 id="org4c26bd0"><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="orgf494cc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc24c2a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a01067" class="outline-3">
|
||||
<h3 id="org5a01067"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org6c6f21f" class="outline-3">
|
||||
<h3 id="org6c6f21f"><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="org6e8cde8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org374ec47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e7480" class="outline-3">
|
||||
<h3 id="orgb0e7480"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgefa40b9" class="outline-3">
|
||||
<h3 id="orgefa40b9"><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="orgbff3c86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48ee3a8" 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-org1d4754c" class="outline-3">
|
||||
<h3 id="org1d4754c"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6123045" class="outline-3">
|
||||
<h3 id="org6123045"><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="org68ce5d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeafa545" 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-org3aa9e5d" class="outline-3">
|
||||
<h3 id="org3aa9e5d"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgeaf724e" class="outline-3">
|
||||
<h3 id="orgeaf724e"><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="org03572c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org728000a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff6f080" class="outline-4">
|
||||
<h4 id="orgff6f080"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org0ebc083" class="outline-4">
|
||||
<h4 id="org0ebc083"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3afe94b" class="outline-3">
|
||||
<h3 id="org3afe94b"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org852856a" class="outline-3">
|
||||
<h3 id="org852856a"><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-orgefd37a7" class="outline-2">
|
||||
<h2 id="orgefd37a7"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org7991b53" class="outline-2">
|
||||
<h2 id="org7991b53"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#org0517162">1. Context handling</a>
|
||||
<li><a href="#org6963a95">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1814338">1.1. Data structure</a></li>
|
||||
<li><a href="#org020e962">1.2. Creation</a></li>
|
||||
<li><a href="#org5a48fd1">1.3. Locking</a></li>
|
||||
<li><a href="#org2cc9498">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf0ad2f1">1.5. Destroy</a></li>
|
||||
<li><a href="#orgc0a9e95">1.1. Data structure</a></li>
|
||||
<li><a href="#org4c33631">1.2. Creation</a></li>
|
||||
<li><a href="#org5cb30cf">1.3. Locking</a></li>
|
||||
<li><a href="#org2689dc0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb7ec280">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0517162" class="outline-2">
|
||||
<h2 id="org0517162"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6963a95" class="outline-2">
|
||||
<h2 id="org6963a95"><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="orge3ae188"><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="orge2c9355"><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-org1814338" class="outline-3">
|
||||
<h3 id="org1814338"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc0a9e95" class="outline-3">
|
||||
<h3 id="orgc0a9e95"><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="#org020e962"><code>qmckl_context_create</code></a> <a href="#orgf0ad2f1"><code>qmckl_context_destroy</code></a> and <a href="#org2cc9498"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org4c33631"><code>qmckl_context_create</code></a> <a href="#orgb7ec280"><code>qmckl_context_destroy</code></a> and <a href="#org2689dc0"><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-org020e962" class="outline-3">
|
||||
<h3 id="org020e962"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4c33631" class="outline-3">
|
||||
<h3 id="org4c33631"><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-org5a48fd1" class="outline-3">
|
||||
<h3 id="org5a48fd1"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5cb30cf" class="outline-3">
|
||||
<h3 id="org5cb30cf"><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-org2cc9498" class="outline-3">
|
||||
<h3 id="org2cc9498"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org2689dc0" class="outline-3">
|
||||
<h3 id="org2689dc0"><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-orgf0ad2f1" class="outline-3">
|
||||
<h3 id="orgf0ad2f1"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgb7ec280" class="outline-3">
|
||||
<h3 id="orgb7ec280"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<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="#orgc4440e3">1. Context</a>
|
||||
<li><a href="#org5f90148">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5d0c196">1.1. Data structure</a></li>
|
||||
<li><a href="#org9795a3e">1.2. Access functions</a></li>
|
||||
<li><a href="#org8900b1a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org025b7bb">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga0a908a">1.5. Test</a></li>
|
||||
<li><a href="#org54ca69d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd29d2c9">1.2. Access functions</a></li>
|
||||
<li><a href="#org56e9b27">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgec01cfb">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8847216">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffffb7a">2. Computation</a>
|
||||
<li><a href="#org77de4b0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb11c5ac">2.1. Determinant matrix</a>
|
||||
<li><a href="#org2ff3115">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org86dd272">2.1.1. Get</a></li>
|
||||
<li><a href="#org97eddaa">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfc1925e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2ce8279">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org49a1e84">2.1.5. Test</a></li>
|
||||
<li><a href="#org20368e3">2.1.1. Get</a></li>
|
||||
<li><a href="#org06de6fe">2.1.2. Provide</a></li>
|
||||
<li><a href="#org06635cc">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org62e235d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org36d110c">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf91d97c">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org5a927f5">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org837bc91">2.2.1. Get</a></li>
|
||||
<li><a href="#org6cd4e87">2.2.2. Provide</a></li>
|
||||
<li><a href="#org014102c">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf3df95c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga54dc60">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbe8e842">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4dc4857">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf0d50cb">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-orgc4440e3" class="outline-2">
|
||||
<h2 id="orgc4440e3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5f90148" class="outline-2">
|
||||
<h2 id="org5f90148"><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-org5d0c196" class="outline-3">
|
||||
<h3 id="org5d0c196"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org54ca69d" class="outline-3">
|
||||
<h3 id="org54ca69d"><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-org9795a3e" class="outline-3">
|
||||
<h3 id="org9795a3e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd29d2c9" class="outline-3">
|
||||
<h3 id="orgd29d2c9"><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-org8900b1a" class="outline-3">
|
||||
<h3 id="org8900b1a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org56e9b27" class="outline-3">
|
||||
<h3 id="org56e9b27"><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-org025b7bb" class="outline-3">
|
||||
<h3 id="org025b7bb"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgec01cfb" class="outline-3">
|
||||
<h3 id="orgec01cfb"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orga0a908a" class="outline-3">
|
||||
<h3 id="orga0a908a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8847216" class="outline-3">
|
||||
<h3 id="org8847216"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgffffb7a" class="outline-2">
|
||||
<h2 id="orgffffb7a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org77de4b0" class="outline-2">
|
||||
<h2 id="org77de4b0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb11c5ac" class="outline-3">
|
||||
<h3 id="orgb11c5ac"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org2ff3115" class="outline-3">
|
||||
<h3 id="org2ff3115"><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-org86dd272" class="outline-4">
|
||||
<h4 id="org86dd272"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org20368e3" class="outline-4">
|
||||
<h4 id="org20368e3"><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-org97eddaa" class="outline-4">
|
||||
<h4 id="org97eddaa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org06de6fe" class="outline-4">
|
||||
<h4 id="org06de6fe"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc1925e" class="outline-4">
|
||||
<h4 id="orgfc1925e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org06635cc" class="outline-4">
|
||||
<h4 id="org06635cc"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org7114055" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a20653" 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-org2ce8279" class="outline-4">
|
||||
<h4 id="org2ce8279"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org62e235d" class="outline-4">
|
||||
<h4 id="org62e235d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgb582ab3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7fd0c69" 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-org49a1e84" class="outline-4">
|
||||
<h4 id="org49a1e84"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org36d110c" class="outline-4">
|
||||
<h4 id="org36d110c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf91d97c" class="outline-3">
|
||||
<h3 id="orgf91d97c"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org5a927f5" class="outline-3">
|
||||
<h3 id="org5a927f5"><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-org837bc91" class="outline-4">
|
||||
<h4 id="org837bc91"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga54dc60" class="outline-4">
|
||||
<h4 id="orga54dc60"><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-org6cd4e87" class="outline-4">
|
||||
<h4 id="org6cd4e87"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbe8e842" class="outline-4">
|
||||
<h4 id="orgbe8e842"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org014102c" class="outline-4">
|
||||
<h4 id="org014102c"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4dc4857" class="outline-4">
|
||||
<h4 id="org4dc4857"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org55664d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1fa4356" 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-orgf3df95c" class="outline-4">
|
||||
<h4 id="orgf3df95c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf0d50cb" class="outline-4">
|
||||
<h4 id="orgf0d50cb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org31e0e22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbb2e8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:06</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>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#org8156cce">1. Squared distance</a>
|
||||
<li><a href="#orgcf4ddf2">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org26964b9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org80c0806">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgad86a9c">1.1.1. Performance</a></li>
|
||||
<li><a href="#org839d1de">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e64076">2. Distance</a>
|
||||
<li><a href="#orgfa1725b">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9e033eb">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org05d8029">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb28caef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2264f9c">2.1.2. C header</a></li>
|
||||
<li><a href="#org5a3a8b8">2.1.3. Source</a></li>
|
||||
<li><a href="#org6041b52">2.1.4. Performance</a></li>
|
||||
<li><a href="#org088a7c9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org922e923">2.1.2. C header</a></li>
|
||||
<li><a href="#org7e23990">2.1.3. Source</a></li>
|
||||
<li><a href="#org18b3d9d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9580c3a">3. Rescaled Distance</a>
|
||||
<li><a href="#org89a73f2">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org95fce94">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgacc60b8">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2d5e70c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3083cbf">3.1.2. C header</a></li>
|
||||
<li><a href="#org7d5c010">3.1.3. Source</a></li>
|
||||
<li><a href="#org9f6e3ea">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgead47e1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org688df97">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd316334">3.1.3. Source</a></li>
|
||||
<li><a href="#orge164777">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84f1914">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb097d19">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0049359">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org0ec56a5">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8156cce" class="outline-2">
|
||||
<h2 id="org8156cce"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgcf4ddf2" class="outline-2">
|
||||
<h2 id="orgcf4ddf2"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org26964b9" class="outline-3">
|
||||
<h3 id="org26964b9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org80c0806" class="outline-3">
|
||||
<h3 id="org80c0806"><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="org5366bf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3cfeeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad86a9c" class="outline-4">
|
||||
<h4 id="orgad86a9c"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org839d1de" class="outline-4">
|
||||
<h4 id="org839d1de"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7e64076" class="outline-2">
|
||||
<h2 id="org7e64076"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgfa1725b" class="outline-2">
|
||||
<h2 id="orgfa1725b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9e033eb" class="outline-3">
|
||||
<h3 id="org9e033eb"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org05d8029" class="outline-3">
|
||||
<h3 id="org05d8029"><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
|
||||
@ -706,7 +706,7 @@ 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="orgbf48e0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d5b39c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28caef" class="outline-4">
|
||||
<h4 id="orgb28caef"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org088a7c9" class="outline-4">
|
||||
<h4 id="org088a7c9"><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>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2264f9c" class="outline-4">
|
||||
<h4 id="org2264f9c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org922e923" class="outline-4">
|
||||
<h4 id="org922e923"><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> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a3a8b8" class="outline-4">
|
||||
<h4 id="org5a3a8b8"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7e23990" class="outline-4">
|
||||
<h4 id="org7e23990"><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: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6041b52" class="outline-4">
|
||||
<h4 id="org6041b52"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org18b3d9d" class="outline-4">
|
||||
<h4 id="org18b3d9d"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9580c3a" class="outline-2">
|
||||
<h2 id="org9580c3a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org89a73f2" class="outline-2">
|
||||
<h2 id="org89a73f2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org95fce94" class="outline-3">
|
||||
<h3 id="org95fce94"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgacc60b8" class="outline-3">
|
||||
<h3 id="orgacc60b8"><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
|
||||
@ -1029,7 +1029,7 @@ 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="orgeda9d03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbed16a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d5e70c" class="outline-4">
|
||||
<h4 id="org2d5e70c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgead47e1" class="outline-4">
|
||||
<h4 id="orgead47e1"><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>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3083cbf" class="outline-4">
|
||||
<h4 id="org3083cbf"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org688df97" class="outline-4">
|
||||
<h4 id="org688df97"><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> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d5c010" class="outline-4">
|
||||
<h4 id="org7d5c010"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd316334" class="outline-4">
|
||||
<h4 id="orgd316334"><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: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f6e3ea" class="outline-4">
|
||||
<h4 id="org9f6e3ea"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge164777" class="outline-4">
|
||||
<h4 id="orge164777"><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.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org84f1914" class="outline-2">
|
||||
<h2 id="org84f1914"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb097d19" class="outline-2">
|
||||
<h2 id="orgb097d19"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0049359" class="outline-3">
|
||||
<h3 id="org0049359"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org0ec56a5" class="outline-3">
|
||||
<h3 id="org0ec56a5"><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
|
||||
@ -1399,7 +1399,7 @@ 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="orge706640" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd292f5" 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: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#orgb5548bc">1. Context</a>
|
||||
<li><a href="#org4f29db4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5ea82ee">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae83d4c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgef11b90">1.3. Access functions</a>
|
||||
<li><a href="#orgc6757d4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeefc1c6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8a1d113">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgff5423e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org014465d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org6bb9851">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org3025a1e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org4442473">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc1f076f">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b7092e">1.4. Test</a></li>
|
||||
<li><a href="#org1115a3c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc857882">2. Computation</a>
|
||||
<li><a href="#org4af4ccc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga86b0d5">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgf36b892">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org620c3d3">2.1.1. Get</a></li>
|
||||
<li><a href="#org56886b2">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4b968f8">2.1.3. Test</a></li>
|
||||
<li><a href="#org3a49d00">2.1.1. Get</a></li>
|
||||
<li><a href="#org1857312">2.1.2. Compute</a></li>
|
||||
<li><a href="#org92f0a54">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaef04bf">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org1063495">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org3ff9d1e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgddcec38">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga4e279b">2.2.3. Test</a></li>
|
||||
<li><a href="#org2b85a85">2.2.1. Get</a></li>
|
||||
<li><a href="#org4312a24">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0b8babf">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e24d3f">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgf8aae1f">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc06b9de">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb52f51e">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0e66f5c">2.3.3. Test</a></li>
|
||||
<li><a href="#orga013518">2.3.1. Get</a></li>
|
||||
<li><a href="#org158a1e5">2.3.2. Compute</a></li>
|
||||
<li><a href="#org54ee439">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1c3478">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org847f04f">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6b57635">2.4.1. Get</a></li>
|
||||
<li><a href="#org93751fd">2.4.2. Compute</a></li>
|
||||
<li><a href="#org727ae82">2.4.3. Test</a></li>
|
||||
<li><a href="#org148df3d">2.4.1. Get</a></li>
|
||||
<li><a href="#org18e08ee">2.4.2. Compute</a></li>
|
||||
<li><a href="#org72a075b">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25725d1">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org7c4d512">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5548bc" class="outline-2">
|
||||
<h2 id="orgb5548bc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4f29db4" class="outline-2">
|
||||
<h2 id="org4f29db4"><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-org5ea82ee" class="outline-3">
|
||||
<h3 id="org5ea82ee"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc6757d4" class="outline-3">
|
||||
<h3 id="orgc6757d4"><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-orgae83d4c" class="outline-3">
|
||||
<h3 id="orgae83d4c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgeefc1c6" class="outline-3">
|
||||
<h3 id="orgeefc1c6"><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
|
||||
@ -672,9 +672,9 @@ in the context.
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
|
||||
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
|
||||
<span style="color: #228b22;">real</span>(<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
||||
<span style="color: #a020f0;">end function</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef11b90" class="outline-3">
|
||||
<h3 id="orgef11b90"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org8a1d113" class="outline-3">
|
||||
<h3 id="org8a1d113"><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-orgff5423e" class="outline-4">
|
||||
<h4 id="orgff5423e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3025a1e" class="outline-4">
|
||||
<h4 id="org3025a1e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org014465d" class="outline-4">
|
||||
<h4 id="org014465d"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org4442473" class="outline-4">
|
||||
<h4 id="org4442473"><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-org6bb9851" class="outline-4">
|
||||
<h4 id="org6bb9851"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgc1f076f" class="outline-4">
|
||||
<h4 id="orgc1f076f"><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
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b7092e" class="outline-3">
|
||||
<h3 id="org5b7092e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1115a3c" class="outline-3">
|
||||
<h3 id="org1115a3c"><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> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc857882" class="outline-2">
|
||||
<h2 id="orgc857882"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4af4ccc" class="outline-2">
|
||||
<h2 id="org4af4ccc"><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
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga86b0d5" class="outline-3">
|
||||
<h3 id="orga86b0d5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgf36b892" class="outline-3">
|
||||
<h3 id="orgf36b892"><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-org620c3d3" class="outline-4">
|
||||
<h4 id="org620c3d3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3a49d00" class="outline-4">
|
||||
<h4 id="org3a49d00"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56886b2" class="outline-4">
|
||||
<h4 id="org56886b2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1857312" class="outline-4">
|
||||
<h4 id="org1857312"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4b21090" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d87bf1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b968f8" class="outline-4">
|
||||
<h4 id="org4b968f8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org92f0a54" class="outline-4">
|
||||
<h4 id="org92f0a54"><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>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaef04bf" class="outline-3">
|
||||
<h3 id="orgaef04bf"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org1063495" class="outline-3">
|
||||
<h3 id="org1063495"><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
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ff9d1e" class="outline-4">
|
||||
<h4 id="org3ff9d1e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2b85a85" class="outline-4">
|
||||
<h4 id="org2b85a85"><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>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddcec38" class="outline-4">
|
||||
<h4 id="orgddcec38"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4312a24" class="outline-4">
|
||||
<h4 id="org4312a24"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge601c57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb83e061" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4e279b" class="outline-4">
|
||||
<h4 id="orga4e279b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0b8babf" class="outline-4">
|
||||
<h4 id="org0b8babf"><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];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9e24d3f" class="outline-3">
|
||||
<h3 id="org9e24d3f"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgf8aae1f" class="outline-3">
|
||||
<h3 id="orgf8aae1f"><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-orgc06b9de" class="outline-4">
|
||||
<h4 id="orgc06b9de"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga013518" class="outline-4">
|
||||
<h4 id="orga013518"><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>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb52f51e" class="outline-4">
|
||||
<h4 id="orgb52f51e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org158a1e5" class="outline-4">
|
||||
<h4 id="org158a1e5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org434f4f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25b34af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e66f5c" class="outline-4">
|
||||
<h4 id="org0e66f5c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org54ee439" class="outline-4">
|
||||
<h4 id="org54ee439"><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">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1c3478" class="outline-3">
|
||||
<h3 id="orgf1c3478"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org847f04f" class="outline-3">
|
||||
<h3 id="org847f04f"><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
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b57635" class="outline-4">
|
||||
<h4 id="org6b57635"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org148df3d" class="outline-4">
|
||||
<h4 id="org148df3d"><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>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93751fd" class="outline-4">
|
||||
<h4 id="org93751fd"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org18e08ee" class="outline-4">
|
||||
<h4 id="org18e08ee"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org6a31919" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c475d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org727ae82" class="outline-4">
|
||||
<h4 id="org727ae82"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org72a075b" class="outline-4">
|
||||
<h4 id="org72a075b"><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];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25725d1" class="outline-3">
|
||||
<h3 id="org25725d1"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org7c4d512" class="outline-3">
|
||||
<h3 id="org7c4d512"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<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="#org160d27c">-</a></li>
|
||||
<li><a href="#org46e38c2">1. Decoding errors</a></li>
|
||||
<li><a href="#org11e2028">2. Data structure in context</a></li>
|
||||
<li><a href="#org10f953c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga63b32e">4. Get the error</a></li>
|
||||
<li><a href="#org49b6a84">5. Failing</a></li>
|
||||
<li><a href="#org4032a69">6. Last error</a>
|
||||
<li><a href="#org5d940e0">-</a></li>
|
||||
<li><a href="#orge0fba8c">1. Decoding errors</a></li>
|
||||
<li><a href="#org2962dbf">2. Data structure in context</a></li>
|
||||
<li><a href="#org5a4c347">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2fb582e">4. Get the error</a></li>
|
||||
<li><a href="#org3f746a6">5. Failing</a></li>
|
||||
<li><a href="#org6d29978">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgc19c077">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orge592f48">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e6da26">7. Helper functions for debugging</a>
|
||||
<li><a href="#org4bcaae2">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orga7677db">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd9d46ec">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org160d27c" class="outline-2">
|
||||
<h2 id="org160d27c">-</h2>
|
||||
<div class="outline-text-2" id="text-org160d27c">
|
||||
<div id="outline-container-org5d940e0" class="outline-2">
|
||||
<h2 id="org5d940e0">-</h2>
|
||||
<div class="outline-text-2" id="text-org5d940e0">
|
||||
<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="orge271c3d"><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="org5160126"><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="orgb62ec89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72db67f" 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-org46e38c2" class="outline-2">
|
||||
<h2 id="org46e38c2"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orge0fba8c" class="outline-2">
|
||||
<h2 id="orge0fba8c"><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-org11e2028" class="outline-2">
|
||||
<h2 id="org11e2028"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org2962dbf" class="outline-2">
|
||||
<h2 id="org2962dbf"><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-org10f953c" class="outline-2">
|
||||
<h2 id="org10f953c"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org5a4c347" class="outline-2">
|
||||
<h2 id="org5a4c347"><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>.
|
||||
@ -645,13 +645,13 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga63b32e" class="outline-2">
|
||||
<h2 id="orga63b32e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org2fb582e" class="outline-2">
|
||||
<h2 id="org2fb582e"><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
|
||||
context using <code>qmckl_get_error</code>. The message and function name
|
||||
is returned in the variables provided. Therefore, passing a
|
||||
is returned in the variables provided. Therefore, passing a
|
||||
function name and message is mandatory.
|
||||
</p>
|
||||
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org49b6a84" class="outline-2">
|
||||
<h2 id="org49b6a84"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org3f746a6" class="outline-2">
|
||||
<h2 id="org3f746a6"><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-org4032a69" class="outline-2">
|
||||
<h2 id="org4032a69"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org6d29978" class="outline-2">
|
||||
<h2 id="org6d29978"><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-orgc19c077" class="outline-3">
|
||||
<h3 id="orgc19c077"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orge592f48" class="outline-3">
|
||||
<h3 id="orge592f48"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e6da26" class="outline-2">
|
||||
<h2 id="org6e6da26"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org4bcaae2" class="outline-2">
|
||||
<h2 id="org4bcaae2"><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-orga7677db" class="outline-3">
|
||||
<h3 id="orga7677db"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd9d46ec" class="outline-3">
|
||||
<h3 id="orgd9d46ec"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:06</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>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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>
|
||||
@ -346,32 +346,78 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4f7baa2">1. Python</a>
|
||||
<li><a href="#org28798e8">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org49c0931">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org26eb048">1.1. Python</a></li>
|
||||
<li><a href="#org6a324c6">1.2. C</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0df433c">2. C</a>
|
||||
<li><a href="#org84ed043">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orga1f2a7b">2.1. Check numerically that MOs are orthonormal, with cusp fitting</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8302c2">3. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org331d876">3.1. Checking errors</a></li>
|
||||
<li><a href="#org93d8b27">3.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org0086a2d">2.1. Checking errors</a></li>
|
||||
<li><a href="#org11a8773">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f7baa2" class="outline-2">
|
||||
<h2 id="org4f7baa2"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org28798e8" class="outline-2">
|
||||
<h2 id="org28798e8"><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
|
||||
matrix in the MO basis. Utilizing QMCkl, we approximate the MOs at
|
||||
discrete grid points to compute the overlap matrix \( S_{ij} \) as follows:
|
||||
\[
|
||||
S_{ij} = \int \phi_i(\mathbf{r})\, \phi_j(\mathbf{r}) \text{d}\mathbf{r} \approx
|
||||
\sum_k \phi_i(\mathbf{r}_k)\, \phi_j(\mathbf{r}_k) \delta\mathbf{r}
|
||||
\]
|
||||
</p>
|
||||
|
||||
|
||||
<p>
|
||||
The code starts by reading a wave function from a TREXIO file. This is
|
||||
accomplished using the <code>qmckl_trexio_read</code> function, which populates a
|
||||
<code>qmckl_context</code> with the necessary wave function parameters. The context
|
||||
serves as the primary interface for interacting with the QMCkl library,
|
||||
encapsulating the state and configurations of the system.
|
||||
Subsequently, the code retrieves various attributes such as the number of
|
||||
nuclei <code>nucl_num</code> and coordinates <code>nucl_coord</code>.
|
||||
These attributes are essential for setting up the integration grid.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The core of the example lies in the numerical computation of the overlap
|
||||
matrix. To achieve this, the code employs a regular grid in three-dimensional
|
||||
space, and the grid points are then populated into the <code>qmckl_context</code> using
|
||||
the <code>qmckl_set_point</code> function.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The MO values at these grid points are computed using the
|
||||
<code>qmckl_get_mo_basis_mo_value</code> function. These values are then used to
|
||||
calculate the overlap matrix through a matrix multiplication operation
|
||||
facilitated by the <code>qmckl_dgemm</code> function.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The code is also instrumented to measure the execution time for the MO
|
||||
value computation, providing an empirical assessment of the computational
|
||||
efficiency. Error handling is robustly implemented at each stage to ensure the
|
||||
reliability of the simulation.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
In summary, this example serves as a holistic guide for leveraging the QMCkl
|
||||
library, demonstrating its ease of use. It provides a concrete starting point
|
||||
for researchers and developers interested in integrating QMCkl into their QMC
|
||||
code.
|
||||
</p>
|
||||
</div>
|
||||
<div id="outline-container-org49c0931" class="outline-3">
|
||||
<h3 id="org49c0931"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
|
||||
<div id="outline-container-org26eb048" class="outline-3">
|
||||
<h3 id="org26eb048"><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
|
||||
@ -382,10 +428,10 @@ between the molecular orbitals:
|
||||
\[
|
||||
S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r})
|
||||
\text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k)
|
||||
\phi_j(\mathbf{r}_k) \delta \mathbf{r}
|
||||
\phi_j(\mathbf{r}_k) \delta \mathbf{r}
|
||||
\]
|
||||
\[
|
||||
S_{ij} = \langle \phi_i | \phi_j \rangle
|
||||
S_{ij} = \langle \phi_i | \phi_j \rangle
|
||||
\sim \sum_{k=1}^{N} \langle \phi_i | \mathbf{r}_k \rangle
|
||||
\langle \mathbf{r}_k | \phi_j \rangle
|
||||
\]
|
||||
@ -545,15 +591,14 @@ and finally we compute the overlap between all the MOs as
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0df433c" class="outline-2">
|
||||
<h2 id="org0df433c"><span class="section-number-2">2</span> C</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga1f2a7b" class="outline-3">
|
||||
<h3 id="orga1f2a7b"><span class="section-number-3">2.1</span> Check numerically that MOs are orthonormal, with cusp fitting</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div id="outline-container-org6a324c6" class="outline-3">
|
||||
<h3 id="org6a324c6"><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.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
between the molecular orbitals:
|
||||
@ -563,10 +608,10 @@ between the molecular orbitals:
|
||||
\[
|
||||
S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r})
|
||||
\text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k)
|
||||
\phi_j(\mathbf{r}_k) \delta \mathbf{r}
|
||||
\phi_j(\mathbf{r}_k) \delta \mathbf{r}
|
||||
\]
|
||||
\[
|
||||
S_{ij} = \langle \phi_i | \phi_j \rangle
|
||||
S_{ij} = \langle \phi_i | \phi_j \rangle
|
||||
\sim \sum_{k=1}^{N} \langle \phi_i | \mathbf{r}_k \rangle
|
||||
\langle \mathbf{r}_k | \phi_j \rangle
|
||||
\]
|
||||
@ -714,8 +759,8 @@ and compute the coordinates of the grid points:
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">j</span>=0 ; j<3 ; ++j) {
|
||||
rmin[j] = nucl_coord[i][j] < rmin[j] ? nucl_coord[i][j] : rmin[j];
|
||||
rmax[j] = nucl_coord[i][j] > rmax[j] ? nucl_coord[i][j] : rmax[j];
|
||||
rmin[j] = nucl_coord[i][j] < rmin[j] ? nucl_coord[i][j] : rmin[j];
|
||||
rmax[j] = nucl_coord[i][j] > rmax[j] ? nucl_coord[i][j] : rmax[j];
|
||||
}
|
||||
}
|
||||
|
||||
@ -857,7 +902,7 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
<pre class="example">
|
||||
0 0.988765 0.002336 0.000000 -0.000734 0.000000 0.000530 0.000000 0.000446 0.000000 -0.000000 -0.000511 -0.000000 -0.000267 0.000000 0.000000 0.001007 0.000000 0.000168 -0.000000 -0.000000 -0.000670 -0.000000 0.000000 -0.000251 -0.000261 -0.000000 -0.000000 -0.000000 -0.000397 -0.000000 -0.000810 0.000000 0.000231 -0.000000 -0.000000 0.000000 -0.000000
|
||||
0 0.988765 0.002336 0.000000 -0.000734 0.000000 0.000530 0.000000 0.000446 0.000000 -0.000000 -0.000511 -0.000000 -0.000267 0.000000 0.000000 0.001007 0.000000 0.000168 -0.000000 -0.000000 -0.000670 -0.000000 0.000000 -0.000251 -0.000261 -0.000000 -0.000000 -0.000000 -0.000397 -0.000000 -0.000810 0.000000 0.000231 -0.000000 -0.000000 0.000000 -0.000000
|
||||
...
|
||||
200 0.039017 -0.013066 -0.000000 -0.001935 -0.000000 -0.003829 -0.000000 0.000996 -0.000000 0.000000 -0.003733 0.000000 0.000065 -0.000000 -0.000000 -0.002220 -0.000000 -0.001961 0.000000 0.000000 -0.004182 0.000000 -0.000000 -0.000165 -0.002445 0.000000 -0.000000 0.000000 0.001985 0.000000 0.001685 -0.000000 -0.002899 0.000000 0.000000 0.000000 -0.000000 0.002591 0.000000 -0.000000 0.000000 0.002385 0.000000 -0.011086 0.000000 -0.003885 0.000000 -0.000000 0.003602 -0.000000 0.000000 -0.003241 0.000000 0.000000 0.002613 -0.007344 -0.000000 -0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 -0.008719 0.000000 -0.001358 -0.003233 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003778 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.001190 0.000000 0.000000 -0.000000 0.005578 -0.000000 -0.001502 0.003899 -0.000000 -0.000000 0.000000 -0.003291 -0.001775 -0.000000 -0.002374 0.000000 -0.000000 -0.000000 -0.000000 -0.001290 -0.000000 0.002178 0.000000 0.000000 0.000000 -0.001252 0.000000 -0.000000 -0.000926 0.000000 -0.000000 -0.013130 -0.000000 0.012124 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.025194 0.000343 -0.000000 0.000000 -0.000000 -0.004421 0.000000 0.000000 -0.000599 -0.000000 0.005289 0.000000 -0.000000 0.012826 -0.000000 0.000000 0.006190 0.000000 0.000000 -0.000000 0.000000 -0.000321 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001499 -0.006629 0.000000 0.000000 0.000000 -0.000000 0.008737 -0.000000 0.006880 0.000000 -0.001851 -0.000000 -0.000000 0.000000 -0.007464 0.000000 0.010298 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000540 0.000000 -0.006616 -0.000000 0.000000 -0.002927 -0.000000 0.000000 0.010352 0.000000 -0.003103 -0.000000 -0.007640 -0.000000 -0.000000 0.005302 0.000000 0.000000 -0.000000 -0.000000 -0.010181 0.000000 -0.001108 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000998 -0.009754 0.013562 0.000000 -0.000000 0.887510
|
||||
</pre>
|
||||
@ -865,13 +910,13 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8302c2" class="outline-2">
|
||||
<h2 id="orge8302c2"><span class="section-number-2">3</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div id="outline-container-org84ed043" class="outline-2">
|
||||
<h2 id="org84ed043"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org331d876" class="outline-3">
|
||||
<h3 id="org331d876"><span class="section-number-3">3.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<div id="outline-container-org0086a2d" class="outline-3">
|
||||
<h3 id="org0086a2d"><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
|
||||
errors is to write an error-checking function that displays the
|
||||
@ -879,7 +924,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgf2e43de"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org5e851f8"><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>
|
||||
@ -897,9 +942,9 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93d8b27" class="outline-3">
|
||||
<h3 id="org93d8b27"><span class="section-number-3">3.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<div id="outline-container-org11a8773" class="outline-3">
|
||||
<h3 id="org11a8773"><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
|
||||
orbital on a regular 3-dimensional grid. The 100<sup>3</sup> grid points are
|
||||
@ -1085,7 +1130,7 @@ We give the points to QMCkl:
|
||||
<p>
|
||||
We allocate the space required to retrieve the values, gradients and
|
||||
Laplacian of all AOs, and ask to retrieve the values of the
|
||||
AOs computed at the point positions.
|
||||
AOs computed at the point positions.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1117,7 +1162,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#orgbd01662">1. Context</a>
|
||||
<li><a href="#org4a4d7d1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2eb07f1">1.1. Data structure</a></li>
|
||||
<li><a href="#org92d20f5">1.2. Access functions</a></li>
|
||||
<li><a href="#org8a6c2cd">1.1. Data structure</a></li>
|
||||
<li><a href="#org472eaa4">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d242fe">2. Computation</a>
|
||||
<li><a href="#orgc45c2af">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe2a2cc">2.1. Kinetic energy</a>
|
||||
<li><a href="#org13d9863">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org563a678">2.1.1. Get</a></li>
|
||||
<li><a href="#org59b58a1">2.1.2. Provide</a></li>
|
||||
<li><a href="#org259e1c3">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf5fe99a">2.1.4. Test</a></li>
|
||||
<li><a href="#org7833541">2.1.1. Get</a></li>
|
||||
<li><a href="#orge844fd0">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbc01112">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org84e97ee">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7297e0c">2.2. Potential energy</a>
|
||||
<li><a href="#org8245847">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2f9e7f5">2.2.1. Get</a></li>
|
||||
<li><a href="#org4c6e960">2.2.2. Provide</a></li>
|
||||
<li><a href="#org244cc39">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org624d810">2.2.4. Test</a></li>
|
||||
<li><a href="#org095fd13">2.2.1. Get</a></li>
|
||||
<li><a href="#org9d9821a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdc56ee1">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgde52375">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org962df1f">2.3. Local energy</a>
|
||||
<li><a href="#org36d1aff">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf2e035">2.3.1. Get</a></li>
|
||||
<li><a href="#orga320b0d">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd205560">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgf6d7eb9">2.3.4. Test</a></li>
|
||||
<li><a href="#org38ff553">2.3.1. Get</a></li>
|
||||
<li><a href="#org1ab0a8f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org552799f">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org9609c5f">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd79e61e">2.4. Drift vector</a>
|
||||
<li><a href="#org52d232a">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org6537538">2.4.1. Get</a></li>
|
||||
<li><a href="#org8a58d78">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgbf72207">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbb0d30e">2.4.4. Test</a></li>
|
||||
<li><a href="#org2d467fd">2.4.1. Get</a></li>
|
||||
<li><a href="#org5b6b35a">2.4.2. Provide</a></li>
|
||||
<li><a href="#org649b9d7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org02d034b">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-orgbd01662" class="outline-2">
|
||||
<h2 id="orgbd01662"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4a4d7d1" class="outline-2">
|
||||
<h2 id="org4a4d7d1"><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-org2eb07f1" class="outline-3">
|
||||
<h3 id="org2eb07f1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8a6c2cd" class="outline-3">
|
||||
<h3 id="org8a6c2cd"><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-org92d20f5" class="outline-3">
|
||||
<h3 id="org92d20f5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org472eaa4" class="outline-3">
|
||||
<h3 id="org472eaa4"><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-org9d242fe" class="outline-2">
|
||||
<h2 id="org9d242fe"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc45c2af" class="outline-2">
|
||||
<h2 id="orgc45c2af"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbe2a2cc" class="outline-3">
|
||||
<h3 id="orgbe2a2cc"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org13d9863" class="outline-3">
|
||||
<h3 id="org13d9863"><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-org563a678" class="outline-4">
|
||||
<h4 id="org563a678"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7833541" class="outline-4">
|
||||
<h4 id="org7833541"><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-org59b58a1" class="outline-4">
|
||||
<h4 id="org59b58a1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge844fd0" class="outline-4">
|
||||
<h4 id="orge844fd0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org259e1c3" class="outline-4">
|
||||
<h4 id="org259e1c3"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgbc01112" class="outline-4">
|
||||
<h4 id="orgbc01112"><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="org8ba6a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org628b388" 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-orgf5fe99a" class="outline-4">
|
||||
<h4 id="orgf5fe99a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org84e97ee" class="outline-4">
|
||||
<h4 id="org84e97ee"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7297e0c" class="outline-3">
|
||||
<h3 id="org7297e0c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org8245847" class="outline-3">
|
||||
<h3 id="org8245847"><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-org2f9e7f5" class="outline-4">
|
||||
<h4 id="org2f9e7f5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org095fd13" class="outline-4">
|
||||
<h4 id="org095fd13"><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-org4c6e960" class="outline-4">
|
||||
<h4 id="org4c6e960"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9d9821a" class="outline-4">
|
||||
<h4 id="org9d9821a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org244cc39" class="outline-4">
|
||||
<h4 id="org244cc39"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgdc56ee1" class="outline-4">
|
||||
<h4 id="orgdc56ee1"><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="orgc96c20e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71d8c83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org624d810" class="outline-4">
|
||||
<h4 id="org624d810"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgde52375" class="outline-4">
|
||||
<h4 id="orgde52375"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org962df1f" class="outline-3">
|
||||
<h3 id="org962df1f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org36d1aff" class="outline-3">
|
||||
<h3 id="org36d1aff"><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-orgaf2e035" class="outline-4">
|
||||
<h4 id="orgaf2e035"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org38ff553" class="outline-4">
|
||||
<h4 id="org38ff553"><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-orga320b0d" class="outline-4">
|
||||
<h4 id="orga320b0d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org1ab0a8f" class="outline-4">
|
||||
<h4 id="org1ab0a8f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd205560" class="outline-4">
|
||||
<h4 id="orgd205560"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org552799f" class="outline-4">
|
||||
<h4 id="org552799f"><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="org8a73908" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7300a80" 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-orgf6d7eb9" class="outline-4">
|
||||
<h4 id="orgf6d7eb9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org9609c5f" class="outline-4">
|
||||
<h4 id="org9609c5f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd79e61e" class="outline-3">
|
||||
<h3 id="orgd79e61e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org52d232a" class="outline-3">
|
||||
<h3 id="org52d232a"><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-org6537538" class="outline-4">
|
||||
<h4 id="org6537538"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2d467fd" class="outline-4">
|
||||
<h4 id="org2d467fd"><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-org8a58d78" class="outline-4">
|
||||
<h4 id="org8a58d78"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org5b6b35a" class="outline-4">
|
||||
<h4 id="org5b6b35a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf72207" class="outline-4">
|
||||
<h4 id="orgbf72207"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org649b9d7" class="outline-4">
|
||||
<h4 id="org649b9d7"><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="org2012e88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadec37a" 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-orgbb0d30e" class="outline-4">
|
||||
<h4 id="orgbb0d30e"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org02d034b" class="outline-4">
|
||||
<h4 id="org02d034b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<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="#org68516b0">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org27fdb01">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org351648b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6847c33">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org97ab911">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org24deaf6">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge85ce7b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org153ba44">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68516b0" class="outline-2">
|
||||
<h2 id="org68516b0"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org97ab911" class="outline-2">
|
||||
<h2 id="org97ab911"><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-org27fdb01" class="outline-2">
|
||||
<h2 id="org27fdb01"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org24deaf6" class="outline-2">
|
||||
<h2 id="org24deaf6"><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-org351648b" class="outline-2">
|
||||
<h2 id="org351648b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orge85ce7b" class="outline-2">
|
||||
<h2 id="orge85ce7b"><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
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6847c33" class="outline-2">
|
||||
<h2 id="org6847c33"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org153ba44" class="outline-2">
|
||||
<h2 id="org153ba44"><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
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:06</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
202
qmckl_mo.html
202
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbe1b7cb">1. Context</a>
|
||||
<li><a href="#orgdc92a45">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0dd553">1.1. Data structure</a></li>
|
||||
<li><a href="#org789a81e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0dec349">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgd51be0d">1.4. Access functions</a>
|
||||
<li><a href="#org79bb81a">1.1. Data structure</a></li>
|
||||
<li><a href="#org14ea237">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc1ff64f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org830fdf4">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc49d8ef">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org6919f3b">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e5b7b0">1.5. Update</a>
|
||||
<li><a href="#org50f188e">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org106787c">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org445e470">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62962c8">2. Computation</a>
|
||||
<li><a href="#org22d305e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3684ab9">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orge61df33">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgfbefbbc">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org27657b7">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org703be76">2.2.1. Get</a></li>
|
||||
<li><a href="#org035ac3c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0a799c2">2.2.3. Compute</a></li>
|
||||
<li><a href="#org235bac9">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org641d2bd">2.2.1. Get</a></li>
|
||||
<li><a href="#orga4bf068">2.2.2. Provide</a></li>
|
||||
<li><a href="#org16c0eb8">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf70d996">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ef14ca">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org4ededa7">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1c2f471">2.3.1. Get</a></li>
|
||||
<li><a href="#org533a6f4">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge3a2cfa">2.3.3. Compute</a></li>
|
||||
<li><a href="#org2577962">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org3ba89e0">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd1fd207">2.3.2. Provide</a></li>
|
||||
<li><a href="#org367b27c">2.3.3. Compute</a></li>
|
||||
<li><a href="#org25e3f89">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad605cc">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org60c2cf1">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3af9c68">2.4.1. Compute</a></li>
|
||||
<li><a href="#org5ba1b87">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org538f7e0">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgf07a13a">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb1edcde">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf12ebe8">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb5a299">2.5.1. Compute</a></li>
|
||||
<li><a href="#org5e2cd03">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org7f1a2ef">2.5.1. Compute</a></li>
|
||||
<li><a href="#org9f6be52">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaecc680">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org2e7095f">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe5e692">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org7646dd1">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc38a3fd">2.7. Test</a></li>
|
||||
<li><a href="#orgc37727e">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe1b7cb" class="outline-2">
|
||||
<h2 id="orgbe1b7cb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdc92a45" class="outline-2">
|
||||
<h2 id="orgdc92a45"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0dd553" class="outline-3">
|
||||
<h3 id="orgf0dd553"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org79bb81a" class="outline-3">
|
||||
<h3 id="org79bb81a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org789a81e" class="outline-3">
|
||||
<h3 id="org789a81e"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org14ea237" class="outline-3">
|
||||
<h3 id="org14ea237"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dec349" class="outline-3">
|
||||
<h3 id="org0dec349"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgc1ff64f" class="outline-3">
|
||||
<h3 id="orgc1ff64f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd51be0d" class="outline-3">
|
||||
<h3 id="orgd51be0d"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org830fdf4" class="outline-3">
|
||||
<h3 id="org830fdf4"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc49d8ef" class="outline-4">
|
||||
<h4 id="orgc49d8ef"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org6919f3b" class="outline-4">
|
||||
<h4 id="org6919f3b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e5b7b0" class="outline-3">
|
||||
<h3 id="org2e5b7b0"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org50f188e" class="outline-3">
|
||||
<h3 id="org50f188e"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org106787c" class="outline-4">
|
||||
<h4 id="org106787c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org445e470" class="outline-4">
|
||||
<h4 id="org445e470"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62962c8" class="outline-2">
|
||||
<h2 id="org62962c8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org22d305e" class="outline-2">
|
||||
<h2 id="org22d305e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3684ab9" class="outline-3">
|
||||
<h3 id="org3684ab9"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgfbefbbc" class="outline-3">
|
||||
<h3 id="orgfbefbbc"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge61df33" class="outline-3">
|
||||
<h3 id="orge61df33"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org27657b7" class="outline-3">
|
||||
<h3 id="org27657b7"><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-org703be76" class="outline-4">
|
||||
<h4 id="org703be76"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org641d2bd" class="outline-4">
|
||||
<h4 id="org641d2bd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org035ac3c" class="outline-4">
|
||||
<h4 id="org035ac3c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga4bf068" class="outline-4">
|
||||
<h4 id="orga4bf068"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a799c2" class="outline-4">
|
||||
<h4 id="org0a799c2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org16c0eb8" class="outline-4">
|
||||
<h4 id="org16c0eb8"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgbfd1f08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga68500d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235bac9" class="outline-4">
|
||||
<h4 id="org235bac9"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgf70d996" class="outline-4">
|
||||
<h4 id="orgf70d996"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ef14ca" class="outline-3">
|
||||
<h3 id="org8ef14ca"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org4ededa7" class="outline-3">
|
||||
<h3 id="org4ededa7"><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-org1c2f471" class="outline-4">
|
||||
<h4 id="org1c2f471"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3ba89e0" class="outline-4">
|
||||
<h4 id="org3ba89e0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org533a6f4" class="outline-4">
|
||||
<h4 id="org533a6f4"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd1fd207" class="outline-4">
|
||||
<h4 id="orgd1fd207"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3a2cfa" class="outline-4">
|
||||
<h4 id="orge3a2cfa"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org367b27c" class="outline-4">
|
||||
<h4 id="org367b27c"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org0aef043" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70dbba6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2577962" class="outline-4">
|
||||
<h4 id="org2577962"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org25e3f89" class="outline-4">
|
||||
<h4 id="org25e3f89"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad605cc" class="outline-3">
|
||||
<h3 id="orgad605cc"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org60c2cf1" class="outline-3">
|
||||
<h3 id="org60c2cf1"><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-org3af9c68" class="outline-4">
|
||||
<h4 id="org3af9c68"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org538f7e0" class="outline-4">
|
||||
<h4 id="org538f7e0"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org475243e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7b9121" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1673,15 +1673,15 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
rc = qmckl_compute_mo_basis_mo_value_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
rc = qmckl_compute_mo_basis_mo_value_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
cusp_param_tensor, coefficient_t, ao_value, mo_value );
|
||||
cusp_param_tensor, coefficient_t, ao_value, mo_value );
|
||||
<span style="color: #483d8b;">#else</span>
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">cusp_param</span> = qmckl_alloc_double_of_tensor(context, cusp_param_tensor);
|
||||
|
||||
rc = qmckl_compute_mo_basis_mo_value_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
rc = qmckl_compute_mo_basis_mo_value_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
cusp_param, coefficient_t, ao_value, mo_value );
|
||||
cusp_param, coefficient_t, ao_value, mo_value );
|
||||
|
||||
qmckl_free(context, cusp_param);
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ba1b87" class="outline-4">
|
||||
<h4 id="org5ba1b87"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf07a13a" class="outline-4">
|
||||
<h4 id="orgf07a13a"><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
|
||||
@ -1710,7 +1710,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
</pre>
|
||||
</div>
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1edcde" class="outline-3">
|
||||
<h3 id="orgb1edcde"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf12ebe8" class="outline-3">
|
||||
<h3 id="orgf12ebe8"><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-orgfb5a299" class="outline-4">
|
||||
<h4 id="orgfb5a299"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org7f1a2ef" class="outline-4">
|
||||
<h4 id="org7f1a2ef"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org28fa414" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd7b65e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2015,7 +2015,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
cusp_param(i,3,inucl) + r* cusp_param(i,4,inucl) ))
|
||||
|
||||
c1 = r_inv * cusp_param(i,2,inucl) + 2.d0*cusp_param(i,3,inucl) + <span style="color: #a020f0;">&</span>
|
||||
r * 3.d0 * cusp_param(i,4,inucl)
|
||||
r * 3.d0 * cusp_param(i,4,inucl)
|
||||
|
||||
mo_vgl(i,2,j) = mo_vgl(i,2,j) + r_vec(1) * c1
|
||||
mo_vgl(i,3,j) = mo_vgl(i,3,j) + r_vec(2) * c1
|
||||
@ -2051,7 +2051,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e2cd03" class="outline-4">
|
||||
<h4 id="org5e2cd03"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org9f6be52" class="outline-4">
|
||||
<h4 id="org9f6be52"><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
|
||||
@ -2141,7 +2141,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
</pre>
|
||||
</div>
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaecc680" class="outline-3">
|
||||
<h3 id="orgaecc680"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org2e7095f" class="outline-3">
|
||||
<h3 id="org2e7095f"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe5e692" class="outline-4">
|
||||
<h4 id="orgbe5e692"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7646dd1" class="outline-4">
|
||||
<h4 id="org7646dd1"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc38a3fd" class="outline-3">
|
||||
<h3 id="orgc38a3fd"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgc37727e" class="outline-3">
|
||||
<h3 id="orgc37727e"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#orga622d99">1. Context</a>
|
||||
<li><a href="#org70ad2ce">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6124a63">1.1. Data structure</a></li>
|
||||
<li><a href="#org156a69d">1.2. Access functions</a></li>
|
||||
<li><a href="#org96d59de">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf72dcbe">1.4. Test</a></li>
|
||||
<li><a href="#org67360c3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc9bd959">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd86eaad">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9b6c498">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63da1ce">2. Computation</a>
|
||||
<li><a href="#orgec5dd7b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc933808">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org6988dff">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2db7a2f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgea68008">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1816271">2.1.3. Test</a></li>
|
||||
<li><a href="#org5a9b4cc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd11ef3e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org631d9fd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c39bc0">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgfd182cf">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgff36321">2.2.1. Get</a></li>
|
||||
<li><a href="#org0ab531c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org382cc19">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb1816f8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb68b428">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga22347c">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-orga622d99" class="outline-2">
|
||||
<h2 id="orga622d99"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org70ad2ce" class="outline-2">
|
||||
<h2 id="org70ad2ce"><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-org6124a63" class="outline-3">
|
||||
<h3 id="org6124a63"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org67360c3" class="outline-3">
|
||||
<h3 id="org67360c3"><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-org156a69d" class="outline-3">
|
||||
<h3 id="org156a69d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc9bd959" class="outline-3">
|
||||
<h3 id="orgc9bd959"><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-org96d59de" class="outline-3">
|
||||
<h3 id="org96d59de"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd86eaad" class="outline-3">
|
||||
<h3 id="orgd86eaad"><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-orgf72dcbe" class="outline-3">
|
||||
<h3 id="orgf72dcbe"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9b6c498" class="outline-3">
|
||||
<h3 id="org9b6c498"><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-org63da1ce" class="outline-2">
|
||||
<h2 id="org63da1ce"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgec5dd7b" class="outline-2">
|
||||
<h2 id="orgec5dd7b"><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-orgc933808" class="outline-3">
|
||||
<h3 id="orgc933808"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org6988dff" class="outline-3">
|
||||
<h3 id="org6988dff"><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-org2db7a2f" class="outline-4">
|
||||
<h4 id="org2db7a2f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5a9b4cc" class="outline-4">
|
||||
<h4 id="org5a9b4cc"><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-orgea68008" class="outline-4">
|
||||
<h4 id="orgea68008"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd11ef3e" class="outline-4">
|
||||
<h4 id="orgd11ef3e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5ff1afe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcbe1c7" 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-org1816271" class="outline-4">
|
||||
<h4 id="org1816271"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org631d9fd" class="outline-4">
|
||||
<h4 id="org631d9fd"><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-org0c39bc0" class="outline-3">
|
||||
<h3 id="org0c39bc0"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgfd182cf" class="outline-3">
|
||||
<h3 id="orgfd182cf"><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-orgff36321" class="outline-4">
|
||||
<h4 id="orgff36321"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb1816f8" class="outline-4">
|
||||
<h4 id="orgb1816f8"><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-org0ab531c" class="outline-4">
|
||||
<h4 id="org0ab531c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb68b428" class="outline-4">
|
||||
<h4 id="orgb68b428"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb0f8edf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a68d72" 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-org382cc19" class="outline-4">
|
||||
<h4 id="org382cc19"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga22347c" class="outline-4">
|
||||
<h4 id="orga22347c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6c855c1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org05113c9">2. Precision</a></li>
|
||||
<li><a href="#org5d770e9">3. Range</a></li>
|
||||
<li><a href="#org65d06f1">4. Helper functions</a></li>
|
||||
<li><a href="#org15a22c7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5354b6c">2. Precision</a></li>
|
||||
<li><a href="#org7d8cb5f">3. Range</a></li>
|
||||
<li><a href="#orge1730a9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c855c1" class="outline-2">
|
||||
<h2 id="org6c855c1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org15a22c7" class="outline-2">
|
||||
<h2 id="org15a22c7"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org2083588" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org067869e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05113c9" class="outline-2">
|
||||
<h2 id="org05113c9"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org5354b6c" class="outline-2">
|
||||
<h2 id="org5354b6c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d770e9" class="outline-2">
|
||||
<h2 id="org5d770e9"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org7d8cb5f" class="outline-2">
|
||||
<h2 id="org7d8cb5f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org65d06f1" class="outline-2">
|
||||
<h2 id="org65d06f1"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orge1730a9" class="outline-2">
|
||||
<h2 id="orge1730a9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#org61a92d4">1. Context</a>
|
||||
<li><a href="#org9d26536">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbffe310">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf657900">1.2. Access functions</a>
|
||||
<li><a href="#orgbd3639a">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a688f6">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org13e7c59">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org90d89f5">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org83c5d3c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgf69f8ac">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa86207">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf4122fa">1.4. Test</a></li>
|
||||
<li><a href="#org0d182b6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgff71700">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61a92d4" class="outline-2">
|
||||
<h2 id="org61a92d4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9d26536" class="outline-2">
|
||||
<h2 id="org9d26536"><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-orgbffe310" class="outline-3">
|
||||
<h3 id="orgbffe310"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbd3639a" class="outline-3">
|
||||
<h3 id="orgbd3639a"><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-orgf657900" class="outline-3">
|
||||
<h3 id="orgf657900"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6a688f6" class="outline-3">
|
||||
<h3 id="org6a688f6"><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-org13e7c59" class="outline-4">
|
||||
<h4 id="org13e7c59"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org83c5d3c" class="outline-4">
|
||||
<h4 id="org83c5d3c"><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-org90d89f5" class="outline-4">
|
||||
<h4 id="org90d89f5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgf69f8ac" class="outline-4">
|
||||
<h4 id="orgf69f8ac"><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-orgfa86207" class="outline-3">
|
||||
<h3 id="orgfa86207"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0d182b6" class="outline-3">
|
||||
<h3 id="org0d182b6"><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-orgf4122fa" class="outline-3">
|
||||
<h3 id="orgf4122fa"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgff71700" class="outline-3">
|
||||
<h3 id="orgff71700"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#orgc309d6e">1. Headers</a></li>
|
||||
<li><a href="#org226b0a0">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org51e8261">1. Headers</a></li>
|
||||
<li><a href="#orgbdae728">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org90497ed">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orga53f18b">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga1476e6">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org378defe">2.1.2. API</a></li>
|
||||
<li><a href="#org5d9f3f6">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd0ae5ea">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org38e888a">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org2393fbd">2.1.2. API</a></li>
|
||||
<li><a href="#org8377845">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org066d007">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org2274d65">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgfc57b06">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeff01c5">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1846162">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgefb0e6b">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf48950d">2.1.8. Performance</a></li>
|
||||
<li><a href="#org534b7a6">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgf2e4fcc">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7547cd1">2.1.6. C sources</a></li>
|
||||
<li><a href="#org8c98357">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9a17c28">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgff23aa1">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7464871">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org7e5baf5">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbac220d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgf49bfee">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org14923f0">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgae60d04">3.1.2. API</a></li>
|
||||
<li><a href="#org229dd34">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org514b923">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgdd9285e">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orge7aa94c">3.1.2. API</a></li>
|
||||
<li><a href="#org6892449">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org855e759">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0d0e818">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org6c0301f">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04951da">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7a1d54e">3.1.6. C sources</a></li>
|
||||
<li><a href="#org8e6e579">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org674c258">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgb9ad915">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga5b49ab">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgd1f1731">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3d9431d">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d42104">4. Woodbury 2x2</a>
|
||||
<li><a href="#org7068dff">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4aff38">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org1a0ab02">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2aa8219">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org713de17">4.1.2. API</a></li>
|
||||
<li><a href="#org2e2116e">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orge4afc3c">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2f7afbf">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org46955f4">4.1.2. API</a></li>
|
||||
<li><a href="#org79115a5">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbbafcff">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org5e77944">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf962b41">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org657a1d9">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2c2e0dc">4.1.6. C sources</a></li>
|
||||
<li><a href="#org341bf89">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdd48a48">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgb17b460">4.1.9. Tests</a></li>
|
||||
<li><a href="#org1111143">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd7c7d26">4.1.6. C sources</a></li>
|
||||
<li><a href="#org7dd147c">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org29a98d5">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgb5a6a5f">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7be64d4">5. Woodbury 3x3</a>
|
||||
<li><a href="#org5c0cc61">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org15232f0">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org46a4e9a">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org148955f">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org108b5fd">5.1.2. API</a></li>
|
||||
<li><a href="#orgcd90cca">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org2c0d666">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orga097bd8">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org1b19e4b">5.1.2. API</a></li>
|
||||
<li><a href="#org96057fc">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb49f838">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0a90ba8">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6e9bdd9">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65dcdb4">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org68a7a94">5.1.6. C sources</a></li>
|
||||
<li><a href="#org7b569ec">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0cd9695">5.1.8. Performance</a></li>
|
||||
<li><a href="#org1169950">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgb03cb56">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7a6d82f">5.1.6. C sources</a></li>
|
||||
<li><a href="#org1bd19f5">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgde6286f">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgd970314">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org419139b">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org2274381">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org71e1766">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org3d073f1">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org49d33aa">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgea03214">6.1.2. API</a></li>
|
||||
<li><a href="#org5758863">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org6803e80">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc4f12a3">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgea86d72">6.1.2. API</a></li>
|
||||
<li><a href="#orgaa02524">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org9a226f7">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org3874c9b">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org6a8aaf8">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org685916b">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orged9eb59">6.1.6. C source</a></li>
|
||||
<li><a href="#org9f4cbef">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgbb58258">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgfadbb8e">6.1.9. Test</a></li>
|
||||
<li><a href="#orgc92937a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd83ca7c">6.1.6. C source</a></li>
|
||||
<li><a href="#orgfbd309c">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge59bb9e">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgf8ffd4b">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcb0989">7. End of files</a></li>
|
||||
<li><a href="#org9e2717f">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc309d6e" class="outline-2">
|
||||
<h2 id="orgc309d6e"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org51e8261" class="outline-2">
|
||||
<h2 id="org51e8261"><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-org226b0a0" class="outline-2">
|
||||
<h2 id="org226b0a0"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgbdae728" class="outline-2">
|
||||
<h2 id="orgbdae728"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org90497ed" class="outline-3">
|
||||
<h3 id="org90497ed"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orga53f18b" class="outline-3">
|
||||
<h3 id="orga53f18b"><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-orga1476e6" class="outline-4">
|
||||
<h4 id="orga1476e6"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org38e888a" class="outline-4">
|
||||
<h4 id="org38e888a"><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-org378defe" class="outline-4">
|
||||
<h4 id="org378defe"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org2393fbd" class="outline-4">
|
||||
<h4 id="org2393fbd"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org16d3ae6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3820887" 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-org5d9f3f6" class="outline-4">
|
||||
<h4 id="org5d9f3f6"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8377845" class="outline-4">
|
||||
<h4 id="org8377845"><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-orgd0ae5ea" class="outline-4">
|
||||
<h4 id="orgd0ae5ea"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org066d007" class="outline-4">
|
||||
<h4 id="org066d007"><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-org2274d65" class="outline-5">
|
||||
<h5 id="org2274d65"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgfc57b06" class="outline-5">
|
||||
<h5 id="orgfc57b06"><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-orgeff01c5" class="outline-4">
|
||||
<h4 id="orgeff01c5"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf2e4fcc" class="outline-4">
|
||||
<h4 id="orgf2e4fcc"><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-org1846162" class="outline-4">
|
||||
<h4 id="org1846162"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org7547cd1" class="outline-4">
|
||||
<h4 id="org7547cd1"><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.
|
||||
@ -921,7 +921,7 @@ 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="org33e2027"><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="orge8f5c77"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -997,7 +997,7 @@ 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="org0ba1414"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org76238ff"><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>
|
||||
@ -1081,7 +1081,7 @@ 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="org3dda19b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org330e075"><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>
|
||||
@ -2721,14 +2721,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefb0e6b" class="outline-4">
|
||||
<h4 id="orgefb0e6b"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org8c98357" class="outline-4">
|
||||
<h4 id="org8c98357"><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-orgf48950d" class="outline-4">
|
||||
<h4 id="orgf48950d"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9a17c28" class="outline-4">
|
||||
<h4 id="org9a17c28"><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
|
||||
@ -2737,8 +2737,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org534b7a6" class="outline-4">
|
||||
<h4 id="org534b7a6"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgff23aa1" class="outline-4">
|
||||
<h4 id="orgff23aa1"><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
|
||||
@ -2806,17 +2806,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7464871" class="outline-2">
|
||||
<h2 id="org7464871"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org7e5baf5" class="outline-2">
|
||||
<h2 id="org7e5baf5"><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-orgbac220d" class="outline-3">
|
||||
<h3 id="orgbac220d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgf49bfee" class="outline-3">
|
||||
<h3 id="orgf49bfee"><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-org14923f0" class="outline-4">
|
||||
<h4 id="org14923f0"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgdd9285e" class="outline-4">
|
||||
<h4 id="orgdd9285e"><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.
|
||||
@ -2844,10 +2844,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae60d04" class="outline-4">
|
||||
<h4 id="orgae60d04"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orge7aa94c" class="outline-4">
|
||||
<h4 id="orge7aa94c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org1c28e93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58c4a59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2956,8 +2956,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org229dd34" class="outline-4">
|
||||
<h4 id="org229dd34"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6892449" class="outline-4">
|
||||
<h4 id="org6892449"><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>
|
||||
@ -2974,8 +2974,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org514b923" class="outline-4">
|
||||
<h4 id="org514b923"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org855e759" class="outline-4">
|
||||
<h4 id="org855e759"><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
|
||||
@ -3091,8 +3091,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d0e818" class="outline-5">
|
||||
<h5 id="org0d0e818"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org6c0301f" class="outline-5">
|
||||
<h5 id="org6c0301f"><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
|
||||
@ -3105,8 +3105,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04951da" class="outline-4">
|
||||
<h4 id="org04951da"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb9ad915" class="outline-4">
|
||||
<h4 id="orgb9ad915"><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> (
|
||||
@ -3161,8 +3161,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a1d54e" class="outline-4">
|
||||
<h4 id="org7a1d54e"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orga5b49ab" class="outline-4">
|
||||
<h4 id="orga5b49ab"><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>(
|
||||
@ -3251,7 +3251,7 @@ 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="org4d3b3e6"><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="org2cb63c5"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3335,7 +3335,7 @@ 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="org7ce7efa"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgec4e19c"><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>
|
||||
@ -3427,7 +3427,7 @@ 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="orgb03e175"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org9aa9d37"><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>
|
||||
@ -5416,14 +5416,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e6e579" class="outline-4">
|
||||
<h4 id="org8e6e579"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd1f1731" class="outline-4">
|
||||
<h4 id="orgd1f1731"><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-org674c258" class="outline-4">
|
||||
<h4 id="org674c258"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3d9431d" class="outline-4">
|
||||
<h4 id="org3d9431d"><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
|
||||
@ -5435,17 +5435,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8d42104" class="outline-2">
|
||||
<h2 id="org8d42104"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org7068dff" class="outline-2">
|
||||
<h2 id="org7068dff"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb4aff38" class="outline-3">
|
||||
<h3 id="orgb4aff38"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org1a0ab02" class="outline-3">
|
||||
<h3 id="org1a0ab02"><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-org2aa8219" class="outline-4">
|
||||
<h4 id="org2aa8219"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2f7afbf" class="outline-4">
|
||||
<h4 id="org2f7afbf"><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
|
||||
@ -5469,10 +5469,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org713de17" class="outline-4">
|
||||
<h4 id="org713de17"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org46955f4" class="outline-4">
|
||||
<h4 id="org46955f4"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org10b95b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d45e37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5553,8 +5553,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e2116e" class="outline-4">
|
||||
<h4 id="org2e2116e"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org79115a5" class="outline-4">
|
||||
<h4 id="org79115a5"><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>
|
||||
@ -5568,8 +5568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4afc3c" class="outline-4">
|
||||
<h4 id="orge4afc3c"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgbbafcff" class="outline-4">
|
||||
<h4 id="orgbbafcff"><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
|
||||
@ -5705,8 +5705,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e77944" class="outline-5">
|
||||
<h5 id="org5e77944"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf962b41" class="outline-5">
|
||||
<h5 id="orgf962b41"><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
|
||||
@ -5719,8 +5719,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org657a1d9" class="outline-4">
|
||||
<h4 id="org657a1d9"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1111143" class="outline-4">
|
||||
<h4 id="org1111143"><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> (
|
||||
@ -5763,8 +5763,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c2e0dc" class="outline-4">
|
||||
<h4 id="org2c2e0dc"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd7c7d26" class="outline-4">
|
||||
<h4 id="orgd7c7d26"><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>,
|
||||
@ -5854,7 +5854,7 @@ 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="org0ac2adb"><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="org2de6143"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7804,14 +7804,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org341bf89" class="outline-4">
|
||||
<h4 id="org341bf89"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org7dd147c" class="outline-4">
|
||||
<h4 id="org7dd147c"><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-orgdd48a48" class="outline-4">
|
||||
<h4 id="orgdd48a48"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org29a98d5" class="outline-4">
|
||||
<h4 id="org29a98d5"><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
|
||||
@ -7820,8 +7820,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb17b460" class="outline-4">
|
||||
<h4 id="orgb17b460"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgb5a6a5f" class="outline-4">
|
||||
<h4 id="orgb5a6a5f"><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>);
|
||||
@ -7858,17 +7858,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7be64d4" class="outline-2">
|
||||
<h2 id="org7be64d4"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org5c0cc61" class="outline-2">
|
||||
<h2 id="org5c0cc61"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org15232f0" class="outline-3">
|
||||
<h3 id="org15232f0"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org46a4e9a" class="outline-3">
|
||||
<h3 id="org46a4e9a"><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-org148955f" class="outline-4">
|
||||
<h4 id="org148955f"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga097bd8" class="outline-4">
|
||||
<h4 id="orga097bd8"><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
|
||||
@ -7892,10 +7892,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org108b5fd" class="outline-4">
|
||||
<h4 id="org108b5fd"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org1b19e4b" class="outline-4">
|
||||
<h4 id="org1b19e4b"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org5d422c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b823fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7976,8 +7976,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd90cca" class="outline-4">
|
||||
<h4 id="orgcd90cca"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org96057fc" class="outline-4">
|
||||
<h4 id="org96057fc"><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>
|
||||
@ -7991,8 +7991,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c0d666" class="outline-4">
|
||||
<h4 id="org2c0d666"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb49f838" class="outline-4">
|
||||
<h4 id="orgb49f838"><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
|
||||
@ -8137,8 +8137,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a90ba8" class="outline-5">
|
||||
<h5 id="org0a90ba8"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6e9bdd9" class="outline-5">
|
||||
<h5 id="org6e9bdd9"><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
|
||||
@ -8151,8 +8151,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65dcdb4" class="outline-4">
|
||||
<h4 id="org65dcdb4"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb03cb56" class="outline-4">
|
||||
<h4 id="orgb03cb56"><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> (
|
||||
@ -8195,8 +8195,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68a7a94" class="outline-4">
|
||||
<h4 id="org68a7a94"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org7a6d82f" class="outline-4">
|
||||
<h4 id="org7a6d82f"><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>,
|
||||
@ -8306,7 +8306,7 @@ 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="org3c3ef0e"><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="org0cb7ba4"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10676,14 +10676,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b569ec" class="outline-4">
|
||||
<h4 id="org7b569ec"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1bd19f5" class="outline-4">
|
||||
<h4 id="org1bd19f5"><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-org0cd9695" class="outline-4">
|
||||
<h4 id="org0cd9695"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgde6286f" class="outline-4">
|
||||
<h4 id="orgde6286f"><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
|
||||
@ -10692,8 +10692,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1169950" class="outline-4">
|
||||
<h4 id="org1169950"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgd970314" class="outline-4">
|
||||
<h4 id="orgd970314"><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>);
|
||||
@ -10730,17 +10730,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org419139b" class="outline-2">
|
||||
<h2 id="org419139b"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org2274381" class="outline-2">
|
||||
<h2 id="org2274381"><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-org71e1766" class="outline-3">
|
||||
<h3 id="org71e1766"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org3d073f1" class="outline-3">
|
||||
<h3 id="org3d073f1"><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-org49d33aa" class="outline-4">
|
||||
<h4 id="org49d33aa"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc4f12a3" class="outline-4">
|
||||
<h4 id="orgc4f12a3"><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
|
||||
@ -10764,10 +10764,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea03214" class="outline-4">
|
||||
<h4 id="orgea03214"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgea86d72" class="outline-4">
|
||||
<h4 id="orgea86d72"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org612f36c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ac94b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10855,8 +10855,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5758863" class="outline-4">
|
||||
<h4 id="org5758863"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgaa02524" class="outline-4">
|
||||
<h4 id="orgaa02524"><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>
|
||||
@ -10871,8 +10871,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6803e80" class="outline-4">
|
||||
<h4 id="org6803e80"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9a226f7" class="outline-4">
|
||||
<h4 id="org9a226f7"><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
|
||||
@ -10951,8 +10951,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3874c9b" class="outline-5">
|
||||
<h5 id="org3874c9b"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org6a8aaf8" class="outline-5">
|
||||
<h5 id="org6a8aaf8"><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
|
||||
@ -10965,8 +10965,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org685916b" class="outline-4">
|
||||
<h4 id="org685916b"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc92937a" class="outline-4">
|
||||
<h4 id="orgc92937a"><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> (
|
||||
@ -11012,11 +11012,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9eb59" class="outline-4">
|
||||
<h4 id="orged9eb59"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd83ca7c" class="outline-4">
|
||||
<h4 id="orgd83ca7c"><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="org78c779a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org7649a0b"><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>
|
||||
@ -11420,14 +11420,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f4cbef" class="outline-4">
|
||||
<h4 id="org9f4cbef"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfbd309c" class="outline-4">
|
||||
<h4 id="orgfbd309c"><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-orgbb58258" class="outline-4">
|
||||
<h4 id="orgbb58258"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orge59bb9e" class="outline-4">
|
||||
<h4 id="orge59bb9e"><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.
|
||||
@ -11435,8 +11435,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfadbb8e" class="outline-4">
|
||||
<h4 id="orgfadbb8e"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgf8ffd4b" class="outline-4">
|
||||
<h4 id="orgf8ffd4b"><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>);
|
||||
@ -11474,8 +11474,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgfcb0989" class="outline-2">
|
||||
<h2 id="orgfcb0989"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org9e2717f" class="outline-2">
|
||||
<h2 id="org9e2717f"><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);
|
||||
@ -11489,7 +11489,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#org41398d2">1. CHBrClF</a>
|
||||
<li><a href="#org5cb869f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org9ec4ce1">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2a2f3b8">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9ba101b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgca47bcf">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0ae12e8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3436c4b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org5d8800a">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd164018">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org153a64f">2. N2</a>
|
||||
<li><a href="#org2592bd8">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org469c1ab">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org549eeb4">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2a6323c">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org9e6ce31">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org98d65ce">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7d8dbea">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41398d2" class="outline-2">
|
||||
<h2 id="org41398d2"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org5cb869f" class="outline-2">
|
||||
<h2 id="org5cb869f"><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-org9ec4ce1" class="outline-3">
|
||||
<h3 id="org9ec4ce1"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0ae12e8" class="outline-3">
|
||||
<h3 id="org0ae12e8"><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-org2a2f3b8" class="outline-3">
|
||||
<h3 id="org2a2f3b8"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3436c4b" class="outline-3">
|
||||
<h3 id="org3436c4b"><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-org9ba101b" class="outline-3">
|
||||
<h3 id="org9ba101b"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org5d8800a" class="outline-3">
|
||||
<h3 id="org5d8800a"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca47bcf" class="outline-3">
|
||||
<h3 id="orgca47bcf"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd164018" class="outline-3">
|
||||
<h3 id="orgd164018"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org153a64f" class="outline-2">
|
||||
<h2 id="org153a64f"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2592bd8" class="outline-2">
|
||||
<h2 id="org2592bd8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org469c1ab" class="outline-3">
|
||||
<h3 id="org469c1ab"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9e6ce31" class="outline-3">
|
||||
<h3 id="org9e6ce31"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org549eeb4" class="outline-3">
|
||||
<h3 id="org549eeb4"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org98d65ce" class="outline-3">
|
||||
<h3 id="org98d65ce"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a6323c" class="outline-3">
|
||||
<h3 id="org2a6323c"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7d8dbea" class="outline-3">
|
||||
<h3 id="org7d8dbea"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-31 Thu 16:14 -->
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<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="#orga3c48e9">1. Local functions</a>
|
||||
<li><a href="#org6272521">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org461bba4">1.1. Open file</a></li>
|
||||
<li><a href="#org00ae793">1.2. Electron</a></li>
|
||||
<li><a href="#org7573166">1.3. Nucleus</a>
|
||||
<li><a href="#orga256aee">1.1. Open file</a></li>
|
||||
<li><a href="#org4d259bf">1.2. Electron</a></li>
|
||||
<li><a href="#org2cf14c0">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orga8d57b5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org18bceb6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org91903cd">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org13fae05">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbd1e1a7">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4c838ef">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd06c425">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org2d59bf6">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org3d19960">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4632c7c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgba50f56">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org052e236">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3daf84a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9306425">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5020d54">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgedea0df">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb7f73c2">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf16ae5b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8ce5eae">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org9b6db75">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgd19800f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbf275cf">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org78f4387">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3b047f0">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9b7ccd1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org03168ad">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org24e9dd2">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7191abe">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8e0ad89">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org438c9d3">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org56819ba">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgde6854d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5aee02d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org38e25bc">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0e0383d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc636e2a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org758b290">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org138c424">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org7f73ff9">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org6e3bcaa">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3b7a85c">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3f6601f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d8755f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org3a6a944">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5cf4e00">2. Read everything</a></li>
|
||||
<li><a href="#orged655a0">3. Test</a>
|
||||
<li><a href="#org0b0859c">2. Read everything</a></li>
|
||||
<li><a href="#orgc6385ff">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org0a505c5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0636599">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org783750a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga9059ca">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org05e5adc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc366f45">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdb1ee1d">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org128bda6">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-orga3c48e9" class="outline-2">
|
||||
<h2 id="orga3c48e9"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org6272521" class="outline-2">
|
||||
<h2 id="org6272521"><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-org461bba4" class="outline-3">
|
||||
<h3 id="org461bba4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orga256aee" class="outline-3">
|
||||
<h3 id="orga256aee"><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-org00ae793" class="outline-3">
|
||||
<h3 id="org00ae793"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4d259bf" class="outline-3">
|
||||
<h3 id="org4d259bf"><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-org7573166" class="outline-3">
|
||||
<h3 id="org7573166"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org2cf14c0" class="outline-3">
|
||||
<h3 id="org2cf14c0"><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-orga8d57b5" class="outline-4">
|
||||
<h4 id="orga8d57b5"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org13fae05" class="outline-4">
|
||||
<h4 id="org13fae05"><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-org18bceb6" class="outline-4">
|
||||
<h4 id="org18bceb6"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgbd1e1a7" class="outline-4">
|
||||
<h4 id="orgbd1e1a7"><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-org91903cd" class="outline-4">
|
||||
<h4 id="org91903cd"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org4c838ef" class="outline-4">
|
||||
<h4 id="org4c838ef"><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-orgd06c425" class="outline-3">
|
||||
<h3 id="orgd06c425"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org2d59bf6" class="outline-3">
|
||||
<h3 id="org2d59bf6"><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-org3d19960" class="outline-4">
|
||||
<h4 id="org3d19960"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org78f4387" class="outline-4">
|
||||
<h4 id="org78f4387"><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-org4632c7c" class="outline-4">
|
||||
<h4 id="org4632c7c"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3b047f0" class="outline-4">
|
||||
<h4 id="org3b047f0"><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-orgba50f56" class="outline-4">
|
||||
<h4 id="orgba50f56"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org9b7ccd1" class="outline-4">
|
||||
<h4 id="org9b7ccd1"><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-org052e236" class="outline-4">
|
||||
<h4 id="org052e236"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org03168ad" class="outline-4">
|
||||
<h4 id="org03168ad"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3daf84a" class="outline-4">
|
||||
<h4 id="org3daf84a"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org24e9dd2" class="outline-4">
|
||||
<h4 id="org24e9dd2"><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-org9306425" class="outline-4">
|
||||
<h4 id="org9306425"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org7191abe" class="outline-4">
|
||||
<h4 id="org7191abe"><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-org5020d54" class="outline-4">
|
||||
<h4 id="org5020d54"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org8e0ad89" class="outline-4">
|
||||
<h4 id="org8e0ad89"><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-orgedea0df" class="outline-4">
|
||||
<h4 id="orgedea0df"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org438c9d3" class="outline-4">
|
||||
<h4 id="org438c9d3"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7f73c2" class="outline-4">
|
||||
<h4 id="orgb7f73c2"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org56819ba" class="outline-4">
|
||||
<h4 id="org56819ba"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf16ae5b" class="outline-4">
|
||||
<h4 id="orgf16ae5b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgde6854d" class="outline-4">
|
||||
<h4 id="orgde6854d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ce5eae" class="outline-4">
|
||||
<h4 id="org8ce5eae"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org5aee02d" class="outline-4">
|
||||
<h4 id="org5aee02d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b6db75" class="outline-4">
|
||||
<h4 id="org9b6db75"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org38e25bc" class="outline-4">
|
||||
<h4 id="org38e25bc"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd19800f" class="outline-4">
|
||||
<h4 id="orgd19800f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org0e0383d" class="outline-4">
|
||||
<h4 id="org0e0383d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf275cf" class="outline-4">
|
||||
<h4 id="orgbf275cf"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgc636e2a" class="outline-4">
|
||||
<h4 id="orgc636e2a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org758b290" class="outline-3">
|
||||
<h3 id="org758b290"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org138c424" class="outline-3">
|
||||
<h3 id="org138c424"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f73ff9" class="outline-4">
|
||||
<h4 id="org7f73ff9"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org3b7a85c" class="outline-4">
|
||||
<h4 id="org3b7a85c"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e3bcaa" class="outline-4">
|
||||
<h4 id="org6e3bcaa"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org3f6601f" class="outline-4">
|
||||
<h4 id="org3f6601f"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d8755f" class="outline-3">
|
||||
<h3 id="org8d8755f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org3a6a944" class="outline-3">
|
||||
<h3 id="org3a6a944"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5cf4e00" class="outline-2">
|
||||
<h2 id="org5cf4e00"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0b0859c" class="outline-2">
|
||||
<h2 id="org0b0859c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged655a0" class="outline-2">
|
||||
<h2 id="orged655a0"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgc6385ff" class="outline-2">
|
||||
<h2 id="orgc6385ff"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a505c5" class="outline-4">
|
||||
<h4 id="org0a505c5"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org05e5adc" class="outline-4">
|
||||
<h4 id="org05e5adc"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0636599" class="outline-4">
|
||||
<h4 id="org0636599"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgc366f45" class="outline-4">
|
||||
<h4 id="orgc366f45"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org783750a" class="outline-4">
|
||||
<h4 id="org783750a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgdb1ee1d" class="outline-4">
|
||||
<h4 id="orgdb1ee1d"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9059ca" class="outline-4">
|
||||
<h4 id="orga9059ca"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org128bda6" class="outline-4">
|
||||
<h4 id="org128bda6"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:14</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:06</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>
|
||||
<!-- 2023-08-31 Thu 16:15 -->
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<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="#org359d6d4">1. Verificarlo probes</a>
|
||||
<li><a href="#org62bce78">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org2828bed">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga6debaa">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8a32e17">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7dee1b8">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb765ce4">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf8d94a2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6f405e7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf25f7d9">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf874746">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3cd243a">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="#org669ba29">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgc2e9721">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org359d6d4" class="outline-2">
|
||||
<h2 id="org359d6d4"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org62bce78" class="outline-2">
|
||||
<h2 id="org62bce78"><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-org2828bed" class="outline-3">
|
||||
<h3 id="org2828bed"><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-orgf8d94a2" class="outline-3">
|
||||
<h3 id="orgf8d94a2"><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-orga6debaa" class="outline-3">
|
||||
<h3 id="orga6debaa"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org6f405e7" class="outline-3">
|
||||
<h3 id="org6f405e7"><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-org8a32e17" class="outline-3">
|
||||
<h3 id="org8a32e17"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgf25f7d9" class="outline-3">
|
||||
<h3 id="orgf25f7d9"><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-org7dee1b8" class="outline-3">
|
||||
<h3 id="org7dee1b8"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgf874746" class="outline-3">
|
||||
<h3 id="orgf874746"><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-orgb765ce4" class="outline-3">
|
||||
<h3 id="orgb765ce4"><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-org3cd243a" class="outline-3">
|
||||
<h3 id="org3cd243a"><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-org669ba29" class="outline-2">
|
||||
<h2 id="org669ba29"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgc2e9721" class="outline-2">
|
||||
<h2 id="orgc2e9721"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-08-31 Thu 16:15</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</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