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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-14 Thu 09:01 -->
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<!-- 2023-09-14 Thu 09:02 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
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||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-14 Thu 09:01 -->
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<!-- 2023-09-14 Thu 09:02 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#org68574fe">1. Installing QMCkl</a>
|
||||
<li><a href="#org6dd8768">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org65e1370">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org4eb85ad">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgfb8f256">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orge4bde62">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="#orgcccdaaf">2. Using QMCkl</a></li>
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||||
<li><a href="#org60e46f7">3. Developing in QMCkl</a>
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||||
<li><a href="#orgf5725e1">2. Using QMCkl</a></li>
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||||
<li><a href="#org11c434d">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org912fa07">3.1. Literate programming</a></li>
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||||
<li><a href="#orge981d86">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcda2a21">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org6c480d5">3.4. Coding rules</a></li>
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<li><a href="#org144ada3">3.5. Design of the library</a></li>
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<li><a href="#org48e2bb5">3.6. Naming conventions</a></li>
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||||
<li><a href="#org456fd26">3.7. Application programming interface</a></li>
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<li><a href="#org0d1fa0f">3.8. Global state</a></li>
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<li><a href="#org5df869f">3.9. Headers</a></li>
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<li><a href="#org5082489">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgcbe2139">3.11. High-level functions</a></li>
|
||||
<li><a href="#org91a7e53">3.12. Numerical precision</a></li>
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||||
<li><a href="#org1e5a256">3.13. Algorithms</a></li>
|
||||
<li><a href="#org869877f">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0047ce4">3.2. Source code editing</a></li>
|
||||
<li><a href="#org60f96c4">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org05ab3cf">3.4. Coding rules</a></li>
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||||
<li><a href="#org46d3cb3">3.5. Design of the library</a></li>
|
||||
<li><a href="#org495c653">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org77699d4">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgf957c65">3.8. Global state</a></li>
|
||||
<li><a href="#orgf0281a2">3.9. Headers</a></li>
|
||||
<li><a href="#org69c4115">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org370f30d">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgc260c78">3.12. Numerical precision</a></li>
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||||
<li><a href="#org88e5ab2">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-org68574fe" class="outline-2">
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||||
<h2 id="org68574fe"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org6dd8768" class="outline-2">
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||||
<h2 id="org6dd8768"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org65e1370" class="outline-3">
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<h3 id="org65e1370"><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-orgfb8f256" class="outline-3">
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<h3 id="orgfb8f256"><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-org4eb85ad" class="outline-3">
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<h3 id="org4eb85ad"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orge4bde62" class="outline-3">
|
||||
<h3 id="orge4bde62"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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||||
</div>
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</div>
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<div id="outline-container-orgcccdaaf" class="outline-2">
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<h2 id="orgcccdaaf"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgf5725e1" class="outline-2">
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<h2 id="orgf5725e1"><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-org60e46f7" class="outline-2">
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<h2 id="org60e46f7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org11c434d" class="outline-2">
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||||
<h2 id="org11c434d"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-3">
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||||
</div>
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||||
<div id="outline-container-org912fa07" class="outline-3">
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<h3 id="org912fa07"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org869877f" class="outline-3">
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||||
<h3 id="org869877f"><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-orge981d86" class="outline-3">
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<h3 id="orge981d86"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org0047ce4" class="outline-3">
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<h3 id="org0047ce4"><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-orgcda2a21" class="outline-3">
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||||
<h3 id="orgcda2a21"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org60f96c4" class="outline-3">
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<h3 id="org60f96c4"><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-org6c480d5" class="outline-3">
|
||||
<h3 id="org6c480d5"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org05ab3cf" class="outline-3">
|
||||
<h3 id="org05ab3cf"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -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-org144ada3" class="outline-3">
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||||
<h3 id="org144ada3"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org46d3cb3" class="outline-3">
|
||||
<h3 id="org46d3cb3"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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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-org48e2bb5" class="outline-3">
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||||
<h3 id="org48e2bb5"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org495c653" class="outline-3">
|
||||
<h3 id="org495c653"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<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
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||||
@ -659,8 +659,8 @@ form is allowed.
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</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org456fd26" class="outline-3">
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||||
<h3 id="org456fd26"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org77699d4" class="outline-3">
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||||
<h3 id="org77699d4"><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>
|
||||
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-org0d1fa0f" class="outline-3">
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||||
<h3 id="org0d1fa0f"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-orgf957c65" class="outline-3">
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||||
<h3 id="orgf957c65"><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
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||||
possible that one single program needs to use multiple instances
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||||
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="orgb82e20c">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org8368e11">=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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<div id="outline-container-org5df869f" class="outline-3">
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||||
<h3 id="org5df869f"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgf0281a2" class="outline-3">
|
||||
<h3 id="orgf0281a2"><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-org5082489" class="outline-3">
|
||||
<h3 id="org5082489"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org69c4115" class="outline-3">
|
||||
<h3 id="org69c4115"><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="#orgb82e20c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org8368e11"><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-orgcbe2139" class="outline-3">
|
||||
<h3 id="orgcbe2139"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org370f30d" class="outline-3">
|
||||
<h3 id="org370f30d"><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-org91a7e53" class="outline-3">
|
||||
<h3 id="org91a7e53"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgc260c78" class="outline-3">
|
||||
<h3 id="orgc260c78"><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="#orgb82e20c"><code>context</code></a> variable.
|
||||
specified in the <a href="#org8368e11"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e5a256" class="outline-3">
|
||||
<h3 id="org1e5a256"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org88e5ab2" class="outline-3">
|
||||
<h3 id="org88e5ab2"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org7e7c832">1. Introduction</a></li>
|
||||
<li><a href="#org046df03">2. Context</a>
|
||||
<li><a href="#orge91b685">1. Introduction</a></li>
|
||||
<li><a href="#org0e12f8b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfd1fd1">2.1. Constant data</a>
|
||||
<li><a href="#org7b35432">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1dc6788">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org5835f12">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org730225e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc75e0ec">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgfcb7e8b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5284008">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0acfc4d">2.1.2. Access functions</a>
|
||||
<li><a href="#orgbe72607">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb9c8bb">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org298e1e6">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgae90537">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org8efd746">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c6ed59">2.2. Computed data</a>
|
||||
<li><a href="#orgc4b9c63">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc3f976">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd07072c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3bfb4a2">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org45004f9">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org95ded10">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org037d57b">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79e79a8">3. Radial part</a>
|
||||
<li><a href="#org9a7dd85">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org38dc796">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org91dd221">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgfdd243c">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org1fb2b18">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4a12096">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6b62394">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e1d87c">4. Polynomial part</a>
|
||||
<li><a href="#orgceb84ff">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org381a66c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5717c40">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org386a68c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4fe674f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6fee96">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgd930404">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgd03e5dc">5.1. Values only</a>
|
||||
<li><a href="#org43e8fc6">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4f9e12b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org76bb9ab">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgdd952c5">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orga8e71d8">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5f4ab6e">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgc15eaa8">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba48ca9">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgba38dbc">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8746d8">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org682c146">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga51777f">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org4c44824">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org9f8ac6c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4e81386">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-org7e7c832" class="outline-2">
|
||||
<h2 id="org7e7c832"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orge91b685" class="outline-2">
|
||||
<h2 id="orge91b685"><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-org046df03" class="outline-2">
|
||||
<h2 id="org046df03"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org0e12f8b" class="outline-2">
|
||||
<h2 id="org0e12f8b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdfd1fd1" class="outline-3">
|
||||
<h3 id="orgdfd1fd1"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org7b35432" class="outline-3">
|
||||
<h3 id="org7b35432"><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="orgae8f975" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a652ef" 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="org04a3c34"><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="org8577ce2"><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="org7bfcc1e"><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="org9f5c877"><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-org1dc6788" class="outline-4">
|
||||
<h4 id="org1dc6788"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org5835f12" class="outline-4">
|
||||
<h4 id="org5835f12"><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="#org046df03">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org0e12f8b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org730225e" class="outline-5">
|
||||
<h5 id="org730225e"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgfcb7e8b" class="outline-5">
|
||||
<h5 id="orgfcb7e8b"><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-orgc75e0ec" class="outline-5">
|
||||
<h5 id="orgc75e0ec"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org5284008" class="outline-5">
|
||||
<h5 id="org5284008"><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-org0acfc4d" class="outline-4">
|
||||
<h4 id="org0acfc4d"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgbe72607" class="outline-4">
|
||||
<h4 id="orgbe72607"><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="#org046df03">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org0e12f8b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb9c8bb" class="outline-5">
|
||||
<h5 id="orgdb9c8bb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgae90537" class="outline-5">
|
||||
<h5 id="orgae90537"><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-org298e1e6" class="outline-5">
|
||||
<h5 id="org298e1e6"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org8efd746" class="outline-5">
|
||||
<h5 id="org8efd746"><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-org8c6ed59" class="outline-3">
|
||||
<h3 id="org8c6ed59"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc4b9c63" class="outline-3">
|
||||
<h3 id="orgc4b9c63"><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-orgdc3f976" class="outline-4">
|
||||
<h4 id="orgdc3f976"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org45004f9" class="outline-4">
|
||||
<h4 id="org45004f9"><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-orgd07072c" class="outline-4">
|
||||
<h4 id="orgd07072c"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org95ded10" class="outline-4">
|
||||
<h4 id="org95ded10"><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-org3bfb4a2" class="outline-4">
|
||||
<h4 id="org3bfb4a2"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org037d57b" class="outline-4">
|
||||
<h4 id="org037d57b"><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="#org91dd221">3.2</a>.
|
||||
See section <a href="#org4a12096">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org91dd221">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgfdd243c">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org6b62394">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#orgfdd243c">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="#orge6fee96">5</a>.
|
||||
See section <a href="#orgd930404">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="#orge6fee96">5</a>.
|
||||
the current coordinates. See section <a href="#orgd930404">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79e79a8" class="outline-2">
|
||||
<h2 id="org79e79a8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org9a7dd85" class="outline-2">
|
||||
<h2 id="org9a7dd85"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org38dc796" class="outline-3">
|
||||
<h3 id="org38dc796"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org1fb2b18" class="outline-3">
|
||||
<h3 id="org1fb2b18"><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-org91dd221" class="outline-3">
|
||||
<h3 id="org91dd221"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org4a12096" class="outline-3">
|
||||
<h3 id="org4a12096"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1092568" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa8ca95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdd243c" class="outline-3">
|
||||
<h3 id="orgfdd243c"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org6b62394" class="outline-3">
|
||||
<h3 id="org6b62394"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org3f92af5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b8ca7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e1d87c" class="outline-2">
|
||||
<h2 id="org7e1d87c"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgceb84ff" class="outline-2">
|
||||
<h2 id="orgceb84ff"><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-org381a66c" class="outline-3">
|
||||
<h3 id="org381a66c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org386a68c" class="outline-3">
|
||||
<h3 id="org386a68c"><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="org58c3268" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd41ba96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5717c40" class="outline-3">
|
||||
<h3 id="org5717c40"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org4fe674f" class="outline-3">
|
||||
<h3 id="org4fe674f"><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="org14e14a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae66f0e" 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-orge6fee96" class="outline-2">
|
||||
<h2 id="orge6fee96"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgd930404" class="outline-2">
|
||||
<h2 id="orgd930404"><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-orgd03e5dc" class="outline-3">
|
||||
<h3 id="orgd03e5dc"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org43e8fc6" class="outline-3">
|
||||
<h3 id="org43e8fc6"><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-org4f9e12b" class="outline-4">
|
||||
<h4 id="org4f9e12b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orga8e71d8" class="outline-4">
|
||||
<h4 id="orga8e71d8"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org2b7e6da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org985b07c" 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-org76bb9ab" class="outline-4">
|
||||
<h4 id="org76bb9ab"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5f4ab6e" class="outline-4">
|
||||
<h4 id="org5f4ab6e"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org9a8bd37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3024129" 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-orgdd952c5" class="outline-4">
|
||||
<h4 id="orgdd952c5"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc15eaa8" class="outline-4">
|
||||
<h4 id="orgc15eaa8"><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-orgba48ca9" class="outline-3">
|
||||
<h3 id="orgba48ca9"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgba38dbc" class="outline-3">
|
||||
<h3 id="orgba38dbc"><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-orgf8746d8" class="outline-4">
|
||||
<h4 id="orgf8746d8"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org4c44824" class="outline-4">
|
||||
<h4 id="org4c44824"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org82a6af6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf70c8f9" 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-org682c146" class="outline-4">
|
||||
<h4 id="org682c146"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org9f8ac6c" class="outline-4">
|
||||
<h4 id="org9f8ac6c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org93f846d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00305e9" 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-orga51777f" class="outline-4">
|
||||
<h4 id="orga51777f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4e81386" class="outline-4">
|
||||
<h4 id="org4e81386"><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: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org2b566e1">-</a></li>
|
||||
<li><a href="#org500cf24">1. Data types</a>
|
||||
<li><a href="#orgd66d9dc">-</a></li>
|
||||
<li><a href="#orgeb21206">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org289595b">1.1. Vector</a></li>
|
||||
<li><a href="#org312b786">1.2. Matrix</a></li>
|
||||
<li><a href="#orge48faea">1.3. Tensor</a></li>
|
||||
<li><a href="#org8933873">1.4. Reshaping</a>
|
||||
<li><a href="#orgbbd18d9">1.1. Vector</a></li>
|
||||
<li><a href="#orgec70f63">1.2. Matrix</a></li>
|
||||
<li><a href="#org2d303b0">1.3. Tensor</a></li>
|
||||
<li><a href="#orgbe6da7a">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgd594653">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org13833d5">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org187370e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org3a0b2e9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgdd8df9b">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf825e5d">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf373c73">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org069ddf2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org2b786a4">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orga7e42e8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org203354e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc8d28d8">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8dcd3f1">1.5. Access macros</a></li>
|
||||
<li><a href="#orgff996b8">1.6. Set all elements</a>
|
||||
<li><a href="#org0ff7d6b">1.5. Access macros</a></li>
|
||||
<li><a href="#org8052243">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6ca57a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge8f7d6c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge39782d">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org925ddc2">1.6.1. Vector</a></li>
|
||||
<li><a href="#org33d7a3f">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgeaa63fa">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08fdcbb">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgdf61dd4">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org7a5c056">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9b9a390">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36532bb">2. Matrix operations</a>
|
||||
<li><a href="#org82f7b2e">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org37fd457">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb1bb947">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org7f6ac21">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orge92e645">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga681780">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org3c000d0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0a1fcfc">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgff4663a">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgcfc0c92">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf9ccb42">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf27d953">2.5.1. C interface</a></li>
|
||||
<li><a href="#org2ed6557">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54780fb">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org767d6de">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8002866">3. Utilities</a></li>
|
||||
<li><a href="#org30062a8">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b566e1" class="outline-2">
|
||||
<h2 id="org2b566e1">-</h2>
|
||||
<div class="outline-text-2" id="text-org2b566e1">
|
||||
<div id="outline-container-orgd66d9dc" class="outline-2">
|
||||
<h2 id="orgd66d9dc">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd66d9dc">
|
||||
<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-org500cf24" class="outline-2">
|
||||
<h2 id="org500cf24"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgeb21206" class="outline-2">
|
||||
<h2 id="orgeb21206"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org289595b" class="outline-3">
|
||||
<h3 id="org289595b"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgbbd18d9" class="outline-3">
|
||||
<h3 id="orgbbd18d9"><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-org312b786" class="outline-3">
|
||||
<h3 id="org312b786"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgec70f63" class="outline-3">
|
||||
<h3 id="orgec70f63"><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-orge48faea" class="outline-3">
|
||||
<h3 id="orge48faea"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org2d303b0" class="outline-3">
|
||||
<h3 id="org2d303b0"><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-org8933873" class="outline-3">
|
||||
<h3 id="org8933873"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgbe6da7a" class="outline-3">
|
||||
<h3 id="orgbe6da7a"><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-orgd594653" class="outline-4">
|
||||
<h4 id="orgd594653"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf373c73" class="outline-4">
|
||||
<h4 id="orgf373c73"><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-org13833d5" class="outline-4">
|
||||
<h4 id="org13833d5"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org069ddf2" class="outline-4">
|
||||
<h4 id="org069ddf2"><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-org187370e" class="outline-4">
|
||||
<h4 id="org187370e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org2b786a4" class="outline-4">
|
||||
<h4 id="org2b786a4"><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-org3a0b2e9" class="outline-4">
|
||||
<h4 id="org3a0b2e9"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orga7e42e8" class="outline-4">
|
||||
<h4 id="orga7e42e8"><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-orgdd8df9b" class="outline-4">
|
||||
<h4 id="orgdd8df9b"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org203354e" class="outline-4">
|
||||
<h4 id="org203354e"><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-orgf825e5d" class="outline-4">
|
||||
<h4 id="orgf825e5d"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgc8d28d8" class="outline-4">
|
||||
<h4 id="orgc8d28d8"><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-org8dcd3f1" class="outline-3">
|
||||
<h3 id="org8dcd3f1"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org0ff7d6b" class="outline-3">
|
||||
<h3 id="org0ff7d6b"><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-orgff996b8" class="outline-3">
|
||||
<h3 id="orgff996b8"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org8052243" class="outline-3">
|
||||
<h3 id="org8052243"><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-orgd6ca57a" class="outline-4">
|
||||
<h4 id="orgd6ca57a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org925ddc2" class="outline-4">
|
||||
<h4 id="org925ddc2"><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-orge8f7d6c" class="outline-4">
|
||||
<h4 id="orge8f7d6c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org33d7a3f" class="outline-4">
|
||||
<h4 id="org33d7a3f"><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-orge39782d" class="outline-4">
|
||||
<h4 id="orge39782d"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgeaa63fa" class="outline-4">
|
||||
<h4 id="orgeaa63fa"><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-org08fdcbb" class="outline-3">
|
||||
<h3 id="org08fdcbb"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org7a5c056" class="outline-3">
|
||||
<h3 id="org7a5c056"><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-orgdf61dd4" class="outline-3">
|
||||
<h3 id="orgdf61dd4"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org9b9a390" class="outline-3">
|
||||
<h3 id="org9b9a390"><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-org36532bb" class="outline-2">
|
||||
<h2 id="org36532bb"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org82f7b2e" class="outline-2">
|
||||
<h2 id="org82f7b2e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org37fd457" class="outline-3">
|
||||
<h3 id="org37fd457"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org3c000d0" class="outline-3">
|
||||
<h3 id="org3c000d0"><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="orgbed8dd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76178cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1bb947" class="outline-3">
|
||||
<h3 id="orgb1bb947"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org0a1fcfc" class="outline-3">
|
||||
<h3 id="org0a1fcfc"><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="org893fb1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a03ce0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f6ac21" class="outline-3">
|
||||
<h3 id="org7f6ac21"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgff4663a" class="outline-3">
|
||||
<h3 id="orgff4663a"><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="orgcd0d02d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org441db0c" 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-orge92e645" class="outline-3">
|
||||
<h3 id="orge92e645"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgcfc0c92" class="outline-3">
|
||||
<h3 id="orgcfc0c92"><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="org1406ec8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga11f481" 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-orga681780" class="outline-3">
|
||||
<h3 id="orga681780"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgf9ccb42" class="outline-3">
|
||||
<h3 id="orgf9ccb42"><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="orgd502dd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc95042a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf27d953" class="outline-4">
|
||||
<h4 id="orgf27d953"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org2ed6557" class="outline-4">
|
||||
<h4 id="org2ed6557"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54780fb" class="outline-3">
|
||||
<h3 id="org54780fb"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org767d6de" class="outline-3">
|
||||
<h3 id="org767d6de"><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-org8002866" class="outline-2">
|
||||
<h2 id="org8002866"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org30062a8" class="outline-2">
|
||||
<h2 id="org30062a8"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org4fe5eae">1. Context handling</a>
|
||||
<li><a href="#orgb530562">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org2077347">1.1. Data structure</a></li>
|
||||
<li><a href="#org482fcd4">1.2. Creation</a></li>
|
||||
<li><a href="#orge88cda8">1.3. Locking</a></li>
|
||||
<li><a href="#orgb101e4b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgbd47179">1.5. Destroy</a></li>
|
||||
<li><a href="#org9ed4a42">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf0a4aa8">1.2. Creation</a></li>
|
||||
<li><a href="#org6a48d36">1.3. Locking</a></li>
|
||||
<li><a href="#org069a276">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org40c81a0">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fe5eae" class="outline-2">
|
||||
<h2 id="org4fe5eae"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb530562" class="outline-2">
|
||||
<h2 id="orgb530562"><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="org32c5de7"><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="org47b4323"><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-org2077347" class="outline-3">
|
||||
<h3 id="org2077347"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9ed4a42" class="outline-3">
|
||||
<h3 id="org9ed4a42"><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="#org482fcd4"><code>qmckl_context_create</code></a> <a href="#orgbd47179"><code>qmckl_context_destroy</code></a> and <a href="#orgb101e4b"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgf0a4aa8"><code>qmckl_context_create</code></a> <a href="#org40c81a0"><code>qmckl_context_destroy</code></a> and <a href="#org069a276"><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-org482fcd4" class="outline-3">
|
||||
<h3 id="org482fcd4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgf0a4aa8" class="outline-3">
|
||||
<h3 id="orgf0a4aa8"><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-orge88cda8" class="outline-3">
|
||||
<h3 id="orge88cda8"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6a48d36" class="outline-3">
|
||||
<h3 id="org6a48d36"><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-orgb101e4b" class="outline-3">
|
||||
<h3 id="orgb101e4b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org069a276" class="outline-3">
|
||||
<h3 id="org069a276"><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-orgbd47179" class="outline-3">
|
||||
<h3 id="orgbd47179"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org40c81a0" class="outline-3">
|
||||
<h3 id="org40c81a0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org995f802">1. Context</a>
|
||||
<li><a href="#org67e2dc2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga4db14f">1.1. Data structure</a></li>
|
||||
<li><a href="#org9fdc272">1.2. Access functions</a></li>
|
||||
<li><a href="#org3efd3df">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb89d1cd">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1b81525">1.5. Test</a></li>
|
||||
<li><a href="#orgb518953">1.1. Data structure</a></li>
|
||||
<li><a href="#org1b407f5">1.2. Access functions</a></li>
|
||||
<li><a href="#org0a0b5b8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1f272a7">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc797fee">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67ec6ca">2. Computation</a>
|
||||
<li><a href="#orgf37daa1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1c3648b">2.1. Determinant matrix</a>
|
||||
<li><a href="#org64fed49">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3891ff7">2.1.1. Get</a></li>
|
||||
<li><a href="#org8051829">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb820c5e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org54dd4d0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7711367">2.1.5. Test</a></li>
|
||||
<li><a href="#orgb2475ad">2.1.1. Get</a></li>
|
||||
<li><a href="#orga66a87d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgce1f185">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbdb0f23">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7896476">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6e6164">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org74db72f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org6ae9107">2.2.1. Get</a></li>
|
||||
<li><a href="#org3cc2fef">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdda66f8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd07a55b">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgb7d826c">2.2.1. Get</a></li>
|
||||
<li><a href="#org87271f6">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbbee729">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb08c970">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-org995f802" class="outline-2">
|
||||
<h2 id="org995f802"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org67e2dc2" class="outline-2">
|
||||
<h2 id="org67e2dc2"><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-orga4db14f" class="outline-3">
|
||||
<h3 id="orga4db14f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb518953" class="outline-3">
|
||||
<h3 id="orgb518953"><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-org9fdc272" class="outline-3">
|
||||
<h3 id="org9fdc272"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1b407f5" class="outline-3">
|
||||
<h3 id="org1b407f5"><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-org3efd3df" class="outline-3">
|
||||
<h3 id="org3efd3df"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0a0b5b8" class="outline-3">
|
||||
<h3 id="org0a0b5b8"><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-orgb89d1cd" class="outline-3">
|
||||
<h3 id="orgb89d1cd"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org1f272a7" class="outline-3">
|
||||
<h3 id="org1f272a7"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1b81525" class="outline-3">
|
||||
<h3 id="org1b81525"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgc797fee" class="outline-3">
|
||||
<h3 id="orgc797fee"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org67ec6ca" class="outline-2">
|
||||
<h2 id="org67ec6ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf37daa1" class="outline-2">
|
||||
<h2 id="orgf37daa1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1c3648b" class="outline-3">
|
||||
<h3 id="org1c3648b"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org64fed49" class="outline-3">
|
||||
<h3 id="org64fed49"><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-org3891ff7" class="outline-4">
|
||||
<h4 id="org3891ff7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb2475ad" class="outline-4">
|
||||
<h4 id="orgb2475ad"><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-org8051829" class="outline-4">
|
||||
<h4 id="org8051829"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga66a87d" class="outline-4">
|
||||
<h4 id="orga66a87d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb820c5e" class="outline-4">
|
||||
<h4 id="orgb820c5e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgce1f185" class="outline-4">
|
||||
<h4 id="orgce1f185"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org16e0306" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8404c7" 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-org54dd4d0" class="outline-4">
|
||||
<h4 id="org54dd4d0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgbdb0f23" class="outline-4">
|
||||
<h4 id="orgbdb0f23"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org2cbbda8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd44dfd7" 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-org7711367" class="outline-4">
|
||||
<h4 id="org7711367"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org7896476" class="outline-4">
|
||||
<h4 id="org7896476"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6e6164" class="outline-3">
|
||||
<h3 id="orga6e6164"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org74db72f" class="outline-3">
|
||||
<h3 id="org74db72f"><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-org6ae9107" class="outline-4">
|
||||
<h4 id="org6ae9107"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7d826c" class="outline-4">
|
||||
<h4 id="orgb7d826c"><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-org3cc2fef" class="outline-4">
|
||||
<h4 id="org3cc2fef"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org87271f6" class="outline-4">
|
||||
<h4 id="org87271f6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdda66f8" class="outline-4">
|
||||
<h4 id="orgdda66f8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgbbee729" class="outline-4">
|
||||
<h4 id="orgbbee729"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5e1ca31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65b71f6" 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-orgd07a55b" class="outline-4">
|
||||
<h4 id="orgd07a55b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb08c970" class="outline-4">
|
||||
<h4 id="orgb08c970"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgc035a1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a8859f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#orgb801a3c">1. Squared distance</a>
|
||||
<li><a href="#orgbcc177c">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org19ab137">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgf81c665">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6629ce8">1.1.1. Performance</a></li>
|
||||
<li><a href="#org3d85ecc">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3c29b9">2. Distance</a>
|
||||
<li><a href="#orgf2bdc54">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org002660f">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orge32fefb">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd86b0e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1e9b0a2">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb660a60">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb2e9d51">2.1.4. Performance</a></li>
|
||||
<li><a href="#org384fa71">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga287682">2.1.2. C header</a></li>
|
||||
<li><a href="#org1ca7c43">2.1.3. Source</a></li>
|
||||
<li><a href="#org1edf2df">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf78cd2d">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf90d16b">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb732df6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org6637c72">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org65cc8bc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc0201d7">3.1.2. C header</a></li>
|
||||
<li><a href="#org7b9b316">3.1.3. Source</a></li>
|
||||
<li><a href="#orgae51e6a">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga166b74">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga4f8a8c">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdd460f3">3.1.3. Source</a></li>
|
||||
<li><a href="#org1c52aed">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga38d463">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org4965129">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgabdef1e">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org0ff63a2">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb801a3c" class="outline-2">
|
||||
<h2 id="orgb801a3c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgbcc177c" class="outline-2">
|
||||
<h2 id="orgbcc177c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org19ab137" class="outline-3">
|
||||
<h3 id="org19ab137"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgf81c665" class="outline-3">
|
||||
<h3 id="orgf81c665"><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="org3198d06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58af65f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6629ce8" class="outline-4">
|
||||
<h4 id="org6629ce8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org3d85ecc" class="outline-4">
|
||||
<h4 id="org3d85ecc"><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-orgb3c29b9" class="outline-2">
|
||||
<h2 id="orgb3c29b9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgf2bdc54" class="outline-2">
|
||||
<h2 id="orgf2bdc54"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org002660f" class="outline-3">
|
||||
<h3 id="org002660f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orge32fefb" class="outline-3">
|
||||
<h3 id="orge32fefb"><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="orgf4221f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a4148a" 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-orgfd86b0e" class="outline-4">
|
||||
<h4 id="orgfd86b0e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org384fa71" class="outline-4">
|
||||
<h4 id="org384fa71"><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-org1e9b0a2" class="outline-4">
|
||||
<h4 id="org1e9b0a2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga287682" class="outline-4">
|
||||
<h4 id="orga287682"><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-orgb660a60" class="outline-4">
|
||||
<h4 id="orgb660a60"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org1ca7c43" class="outline-4">
|
||||
<h4 id="org1ca7c43"><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-orgb2e9d51" class="outline-4">
|
||||
<h4 id="orgb2e9d51"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1edf2df" class="outline-4">
|
||||
<h4 id="org1edf2df"><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-orgf78cd2d" class="outline-2">
|
||||
<h2 id="orgf78cd2d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf90d16b" class="outline-2">
|
||||
<h2 id="orgf90d16b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb732df6" class="outline-3">
|
||||
<h3 id="orgb732df6"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org6637c72" class="outline-3">
|
||||
<h3 id="org6637c72"><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="org2eadbd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9047d6" 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-org65cc8bc" class="outline-4">
|
||||
<h4 id="org65cc8bc"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga166b74" class="outline-4">
|
||||
<h4 id="orga166b74"><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-orgc0201d7" class="outline-4">
|
||||
<h4 id="orgc0201d7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga4f8a8c" class="outline-4">
|
||||
<h4 id="orga4f8a8c"><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-org7b9b316" class="outline-4">
|
||||
<h4 id="org7b9b316"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdd460f3" class="outline-4">
|
||||
<h4 id="orgdd460f3"><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-orgae51e6a" class="outline-4">
|
||||
<h4 id="orgae51e6a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1c52aed" class="outline-4">
|
||||
<h4 id="org1c52aed"><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-orga38d463" class="outline-2">
|
||||
<h2 id="orga38d463"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org4965129" class="outline-2">
|
||||
<h2 id="org4965129"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgabdef1e" class="outline-3">
|
||||
<h3 id="orgabdef1e"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org0ff63a2" class="outline-3">
|
||||
<h3 id="org0ff63a2"><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="org96a509f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ed566c" 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: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#orgda42ab8">1. Context</a>
|
||||
<li><a href="#orgbc8cfba">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge2fd700">1.1. Data structure</a></li>
|
||||
<li><a href="#orge8e3b48">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org190f075">1.3. Access functions</a>
|
||||
<li><a href="#orgce671bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org1db419b">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9b1672f">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9f56d87">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org49d730d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org4c9ad3a">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgfa7cf75">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge6c08b1">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orge0179eb">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f1b688">1.4. Test</a></li>
|
||||
<li><a href="#org82420f1">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30b1a50">2. Computation</a>
|
||||
<li><a href="#org0239697">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1c648c">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org3ed6ba8">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5ec3e15">2.1.1. Get</a></li>
|
||||
<li><a href="#org7003649">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2e035f0">2.1.3. Test</a></li>
|
||||
<li><a href="#orga155479">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcc135cf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7ef1bec">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e1278e">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org4a0ba27">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1b0bcd">2.2.1. Get</a></li>
|
||||
<li><a href="#org0bb718f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4ba9c4f">2.2.3. Test</a></li>
|
||||
<li><a href="#org0d3a2a4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd2c8eca">2.2.2. Compute</a></li>
|
||||
<li><a href="#org23cfbcc">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b24968">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgae971c0">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga270782">2.3.1. Get</a></li>
|
||||
<li><a href="#orgac05982">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3e2d2c0">2.3.3. Test</a></li>
|
||||
<li><a href="#orge567ad6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgac45999">2.3.2. Compute</a></li>
|
||||
<li><a href="#org25cf30f">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d03c5d">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org68880ad">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org769e4f8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb547197">2.4.2. Compute</a></li>
|
||||
<li><a href="#org3befac9">2.4.3. Test</a></li>
|
||||
<li><a href="#orgc72a161">2.4.1. Get</a></li>
|
||||
<li><a href="#orgffdeb67">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6b19696">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7498550">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org5a054e5">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda42ab8" class="outline-2">
|
||||
<h2 id="orgda42ab8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbc8cfba" class="outline-2">
|
||||
<h2 id="orgbc8cfba"><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-orge2fd700" class="outline-3">
|
||||
<h3 id="orge2fd700"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgce671bb" class="outline-3">
|
||||
<h3 id="orgce671bb"><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-orge8e3b48" class="outline-3">
|
||||
<h3 id="orge8e3b48"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1db419b" class="outline-3">
|
||||
<h3 id="org1db419b"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org190f075" class="outline-3">
|
||||
<h3 id="org190f075"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org9b1672f" class="outline-3">
|
||||
<h3 id="org9b1672f"><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-org9f56d87" class="outline-4">
|
||||
<h4 id="org9f56d87"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgfa7cf75" class="outline-4">
|
||||
<h4 id="orgfa7cf75"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49d730d" class="outline-4">
|
||||
<h4 id="org49d730d"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orge6c08b1" class="outline-4">
|
||||
<h4 id="orge6c08b1"><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-org4c9ad3a" class="outline-4">
|
||||
<h4 id="org4c9ad3a"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orge0179eb" class="outline-4">
|
||||
<h4 id="orge0179eb"><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-org7f1b688" class="outline-3">
|
||||
<h3 id="org7f1b688"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org82420f1" class="outline-3">
|
||||
<h3 id="org82420f1"><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-org30b1a50" class="outline-2">
|
||||
<h2 id="org30b1a50"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0239697" class="outline-2">
|
||||
<h2 id="org0239697"><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-orgb1c648c" class="outline-3">
|
||||
<h3 id="orgb1c648c"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org3ed6ba8" class="outline-3">
|
||||
<h3 id="org3ed6ba8"><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-org5ec3e15" class="outline-4">
|
||||
<h4 id="org5ec3e15"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga155479" class="outline-4">
|
||||
<h4 id="orga155479"><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-org7003649" class="outline-4">
|
||||
<h4 id="org7003649"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcc135cf" class="outline-4">
|
||||
<h4 id="orgcc135cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc5f141f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgedd38a6" 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-org2e035f0" class="outline-4">
|
||||
<h4 id="org2e035f0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7ef1bec" class="outline-4">
|
||||
<h4 id="org7ef1bec"><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-org4e1278e" class="outline-3">
|
||||
<h3 id="org4e1278e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4a0ba27" class="outline-3">
|
||||
<h3 id="org4a0ba27"><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-orgb1b0bcd" class="outline-4">
|
||||
<h4 id="orgb1b0bcd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0d3a2a4" class="outline-4">
|
||||
<h4 id="org0d3a2a4"><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-org0bb718f" class="outline-4">
|
||||
<h4 id="org0bb718f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd2c8eca" class="outline-4">
|
||||
<h4 id="orgd2c8eca"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgde9667f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdee22e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ba9c4f" class="outline-4">
|
||||
<h4 id="org4ba9c4f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org23cfbcc" class="outline-4">
|
||||
<h4 id="org23cfbcc"><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-org9b24968" class="outline-3">
|
||||
<h3 id="org9b24968"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgae971c0" class="outline-3">
|
||||
<h3 id="orgae971c0"><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-orga270782" class="outline-4">
|
||||
<h4 id="orga270782"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge567ad6" class="outline-4">
|
||||
<h4 id="orge567ad6"><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-orgac05982" class="outline-4">
|
||||
<h4 id="orgac05982"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgac45999" class="outline-4">
|
||||
<h4 id="orgac45999"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org47520cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga55f749" 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-org3e2d2c0" class="outline-4">
|
||||
<h4 id="org3e2d2c0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org25cf30f" class="outline-4">
|
||||
<h4 id="org25cf30f"><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-org6d03c5d" class="outline-3">
|
||||
<h3 id="org6d03c5d"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org68880ad" class="outline-3">
|
||||
<h3 id="org68880ad"><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-org769e4f8" class="outline-4">
|
||||
<h4 id="org769e4f8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc72a161" class="outline-4">
|
||||
<h4 id="orgc72a161"><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-orgb547197" class="outline-4">
|
||||
<h4 id="orgb547197"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgffdeb67" class="outline-4">
|
||||
<h4 id="orgffdeb67"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orge8298bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5154858" 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-org3befac9" class="outline-4">
|
||||
<h4 id="org3befac9"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6b19696" class="outline-4">
|
||||
<h4 id="org6b19696"><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-org7498550" class="outline-3">
|
||||
<h3 id="org7498550"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org5a054e5" class="outline-3">
|
||||
<h3 id="org5a054e5"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org429b747">-</a></li>
|
||||
<li><a href="#orgcefdbdb">1. Decoding errors</a></li>
|
||||
<li><a href="#org907c921">2. Data structure in context</a></li>
|
||||
<li><a href="#org74a5707">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1e7efef">4. Get the error</a></li>
|
||||
<li><a href="#org8d1376d">5. Failing</a></li>
|
||||
<li><a href="#org5158863">6. Last error</a>
|
||||
<li><a href="#org2db8273">-</a></li>
|
||||
<li><a href="#org933546d">1. Decoding errors</a></li>
|
||||
<li><a href="#orgcefbd8b">2. Data structure in context</a></li>
|
||||
<li><a href="#org6e271c7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org72f65b0">4. Get the error</a></li>
|
||||
<li><a href="#org923469a">5. Failing</a></li>
|
||||
<li><a href="#org7de02e5">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orge161931">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org69ac8b0">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44ba644">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgc0a1a2a">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgc36a72e">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8b880bd">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org429b747" class="outline-2">
|
||||
<h2 id="org429b747">-</h2>
|
||||
<div class="outline-text-2" id="text-org429b747">
|
||||
<div id="outline-container-org2db8273" class="outline-2">
|
||||
<h2 id="org2db8273">-</h2>
|
||||
<div class="outline-text-2" id="text-org2db8273">
|
||||
<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="org20f4447"><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="org0b92858"><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="orgee20580" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge14ba3e" 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-orgcefdbdb" class="outline-2">
|
||||
<h2 id="orgcefdbdb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org933546d" class="outline-2">
|
||||
<h2 id="org933546d"><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-org907c921" class="outline-2">
|
||||
<h2 id="org907c921"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgcefbd8b" class="outline-2">
|
||||
<h2 id="orgcefbd8b"><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-org74a5707" class="outline-2">
|
||||
<h2 id="org74a5707"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org6e271c7" class="outline-2">
|
||||
<h2 id="org6e271c7"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1e7efef" class="outline-2">
|
||||
<h2 id="org1e7efef"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org72f65b0" class="outline-2">
|
||||
<h2 id="org72f65b0"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8d1376d" class="outline-2">
|
||||
<h2 id="org8d1376d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org923469a" class="outline-2">
|
||||
<h2 id="org923469a"><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-org5158863" class="outline-2">
|
||||
<h2 id="org5158863"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org7de02e5" class="outline-2">
|
||||
<h2 id="org7de02e5"><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-orge161931" class="outline-3">
|
||||
<h3 id="orge161931"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org69ac8b0" class="outline-3">
|
||||
<h3 id="org69ac8b0"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44ba644" class="outline-2">
|
||||
<h2 id="org44ba644"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgc0a1a2a" class="outline-2">
|
||||
<h2 id="orgc0a1a2a"><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-orgc36a72e" class="outline-3">
|
||||
<h3 id="orgc36a72e"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8b880bd" class="outline-3">
|
||||
<h3 id="org8b880bd"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfa614ad">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgc09944e">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org0f43f83">1.1. Python</a></li>
|
||||
<li><a href="#org5e9f26c">1.2. C</a></li>
|
||||
<li><a href="#orgaf13ae0">1.3. Fortran</a></li>
|
||||
<li><a href="#org5f6e520">1.1. Python</a></li>
|
||||
<li><a href="#org5329e1c">1.2. C</a></li>
|
||||
<li><a href="#org98b1ea8">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6455791">2. Fortran</a>
|
||||
<li><a href="#org4b75278">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org7b73d1f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgb3abc9c">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org2ebcc14">2.1. Checking errors</a></li>
|
||||
<li><a href="#org283a38c">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa614ad" class="outline-2">
|
||||
<h2 id="orgfa614ad"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgc09944e" class="outline-2">
|
||||
<h2 id="orgc09944e"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f43f83" class="outline-3">
|
||||
<h3 id="org0f43f83"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org5f6e520" class="outline-3">
|
||||
<h3 id="org5f6e520"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e9f26c" class="outline-3">
|
||||
<h3 id="org5e9f26c"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org5329e1c" class="outline-3">
|
||||
<h3 id="org5329e1c"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaf13ae0" class="outline-3">
|
||||
<h3 id="orgaf13ae0"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org98b1ea8" class="outline-3">
|
||||
<h3 id="org98b1ea8"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6455791" class="outline-2">
|
||||
<h2 id="org6455791"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org4b75278" class="outline-2">
|
||||
<h2 id="org4b75278"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7b73d1f" class="outline-3">
|
||||
<h3 id="org7b73d1f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org2ebcc14" class="outline-3">
|
||||
<h3 id="org2ebcc14"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org32e9668"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgc5be0b8"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3abc9c" class="outline-3">
|
||||
<h3 id="orgb3abc9c"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org283a38c" class="outline-3">
|
||||
<h3 id="org283a38c"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org3daa9c7">1. Context</a>
|
||||
<li><a href="#orgcd97e54">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2dff64b">1.1. Data structure</a></li>
|
||||
<li><a href="#org05ed0a8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgec42334">1.1. Data structure</a></li>
|
||||
<li><a href="#orgebbfc7a">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org609f6a7">2. Computation</a>
|
||||
<li><a href="#org487f457">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7e69f75">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge57915a">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgba1b9e5">2.1.1. Get</a></li>
|
||||
<li><a href="#org5a206e5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org11a7f74">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga288fda">2.1.4. Test</a></li>
|
||||
<li><a href="#org4c2c3e7">2.1.1. Get</a></li>
|
||||
<li><a href="#org56557f5">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge203910">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7212685">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41aa852">2.2. Potential energy</a>
|
||||
<li><a href="#orgf5b65ec">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9ef182">2.2.1. Get</a></li>
|
||||
<li><a href="#org3eb5e1e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge532f64">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org81a932f">2.2.4. Test</a></li>
|
||||
<li><a href="#org5ac4004">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd5881bf">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgae904ee">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge78d508">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org736a8f2">2.3. Local energy</a>
|
||||
<li><a href="#org1fd4645">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6ea9c53">2.3.1. Get</a></li>
|
||||
<li><a href="#org08b621f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org247f2f7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgcb0f7fa">2.3.4. Test</a></li>
|
||||
<li><a href="#org8a6cbe8">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd87393d">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgbae7f78">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0d8b731">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c4821d">2.4. Drift vector</a>
|
||||
<li><a href="#orgc949eda">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgefaf832">2.4.1. Get</a></li>
|
||||
<li><a href="#org7d58aac">2.4.2. Provide</a></li>
|
||||
<li><a href="#org165fb04">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org3c1a969">2.4.4. Test</a></li>
|
||||
<li><a href="#orgba1c2e8">2.4.1. Get</a></li>
|
||||
<li><a href="#org74aa242">2.4.2. Provide</a></li>
|
||||
<li><a href="#org09ab7e1">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org0088c01">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-org3daa9c7" class="outline-2">
|
||||
<h2 id="org3daa9c7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcd97e54" class="outline-2">
|
||||
<h2 id="orgcd97e54"><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-org2dff64b" class="outline-3">
|
||||
<h3 id="org2dff64b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgec42334" class="outline-3">
|
||||
<h3 id="orgec42334"><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-org05ed0a8" class="outline-3">
|
||||
<h3 id="org05ed0a8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgebbfc7a" class="outline-3">
|
||||
<h3 id="orgebbfc7a"><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-org609f6a7" class="outline-2">
|
||||
<h2 id="org609f6a7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org487f457" class="outline-2">
|
||||
<h2 id="org487f457"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7e69f75" class="outline-3">
|
||||
<h3 id="org7e69f75"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge57915a" class="outline-3">
|
||||
<h3 id="orge57915a"><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-orgba1b9e5" class="outline-4">
|
||||
<h4 id="orgba1b9e5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4c2c3e7" class="outline-4">
|
||||
<h4 id="org4c2c3e7"><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-org5a206e5" class="outline-4">
|
||||
<h4 id="org5a206e5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org56557f5" class="outline-4">
|
||||
<h4 id="org56557f5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11a7f74" class="outline-4">
|
||||
<h4 id="org11a7f74"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orge203910" class="outline-4">
|
||||
<h4 id="orge203910"><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="org78affe6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6afc9e" 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-orga288fda" class="outline-4">
|
||||
<h4 id="orga288fda"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7212685" class="outline-4">
|
||||
<h4 id="org7212685"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org41aa852" class="outline-3">
|
||||
<h3 id="org41aa852"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgf5b65ec" class="outline-3">
|
||||
<h3 id="orgf5b65ec"><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-orgd9ef182" class="outline-4">
|
||||
<h4 id="orgd9ef182"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5ac4004" class="outline-4">
|
||||
<h4 id="org5ac4004"><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-org3eb5e1e" class="outline-4">
|
||||
<h4 id="org3eb5e1e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd5881bf" class="outline-4">
|
||||
<h4 id="orgd5881bf"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge532f64" class="outline-4">
|
||||
<h4 id="orge532f64"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgae904ee" class="outline-4">
|
||||
<h4 id="orgae904ee"><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="orgaeedc92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37ee1b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81a932f" class="outline-4">
|
||||
<h4 id="org81a932f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orge78d508" class="outline-4">
|
||||
<h4 id="orge78d508"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org736a8f2" class="outline-3">
|
||||
<h3 id="org736a8f2"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org1fd4645" class="outline-3">
|
||||
<h3 id="org1fd4645"><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-org6ea9c53" class="outline-4">
|
||||
<h4 id="org6ea9c53"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8a6cbe8" class="outline-4">
|
||||
<h4 id="org8a6cbe8"><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-org08b621f" class="outline-4">
|
||||
<h4 id="org08b621f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd87393d" class="outline-4">
|
||||
<h4 id="orgd87393d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org247f2f7" class="outline-4">
|
||||
<h4 id="org247f2f7"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgbae7f78" class="outline-4">
|
||||
<h4 id="orgbae7f78"><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="org7828fd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf1d511" 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-orgcb0f7fa" class="outline-4">
|
||||
<h4 id="orgcb0f7fa"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org0d8b731" class="outline-4">
|
||||
<h4 id="org0d8b731"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0c4821d" class="outline-3">
|
||||
<h3 id="org0c4821d"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgc949eda" class="outline-3">
|
||||
<h3 id="orgc949eda"><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-orgefaf832" class="outline-4">
|
||||
<h4 id="orgefaf832"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgba1c2e8" class="outline-4">
|
||||
<h4 id="orgba1c2e8"><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-org7d58aac" class="outline-4">
|
||||
<h4 id="org7d58aac"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org74aa242" class="outline-4">
|
||||
<h4 id="org74aa242"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org165fb04" class="outline-4">
|
||||
<h4 id="org165fb04"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org09ab7e1" class="outline-4">
|
||||
<h4 id="org09ab7e1"><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="orgce14e3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21709c4" 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-org3c1a969" class="outline-4">
|
||||
<h4 id="org3c1a969"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org0088c01" class="outline-4">
|
||||
<h4 id="org0088c01"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org715ba57">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9245dbd">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1c1bc46">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb997eab">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org756b4a7">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7208ec8">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org36a0ab3">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org0a362d5">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org715ba57" class="outline-2">
|
||||
<h2 id="org715ba57"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org756b4a7" class="outline-2">
|
||||
<h2 id="org756b4a7"><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-org9245dbd" class="outline-2">
|
||||
<h2 id="org9245dbd"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7208ec8" class="outline-2">
|
||||
<h2 id="org7208ec8"><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-org1c1bc46" class="outline-2">
|
||||
<h2 id="org1c1bc46"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org36a0ab3" class="outline-2">
|
||||
<h2 id="org36a0ab3"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb997eab" class="outline-2">
|
||||
<h2 id="orgb997eab"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org0a362d5" class="outline-2">
|
||||
<h2 id="org0a362d5"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#orgc76d9b6">1. Context</a>
|
||||
<li><a href="#org33bc506">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org53a9c3f">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ddd4cc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2380c6e">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb72c4a1">1.4. Access functions</a>
|
||||
<li><a href="#org8ee7eca">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd3ae163">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org675859d">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc76c56a">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3637ae">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org8977d45">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc03e377">1.5. Update</a>
|
||||
<li><a href="#org44535b6">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org39d10dc">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org8effd6a">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8016f2b">2. Computation</a>
|
||||
<li><a href="#org09b0697">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9e28d77">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org14b9be7">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org139c109">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org8cd3bf8">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org31df345">2.2.1. Get</a></li>
|
||||
<li><a href="#org969b86f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9b3a2dd">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd467cff">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org8e5b83f">2.2.1. Get</a></li>
|
||||
<li><a href="#org937b532">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd0e63ad">2.2.3. Compute</a></li>
|
||||
<li><a href="#org768509b">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1fed76">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orge44b711">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org86c8799">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd498d0c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org64a2f71">2.3.3. Compute</a></li>
|
||||
<li><a href="#org537f55a">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org025d761">2.3.1. Get</a></li>
|
||||
<li><a href="#org3bde61f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org25c1594">2.3.3. Compute</a></li>
|
||||
<li><a href="#org77a3ceb">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbdbb92">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org13eaee1">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org7341724">2.4.1. Compute</a></li>
|
||||
<li><a href="#org318e4ca">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org5b94b7a">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgf7f7920">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3f13cf">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgfab2254">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd56e88">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgf9f3375">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org475bd61">2.5.1. Compute</a></li>
|
||||
<li><a href="#org76b51a9">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63d9cc8">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orga7d0ba3">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org2bf5669">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgbeb1414">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8ceb02">2.7. Test</a></li>
|
||||
<li><a href="#orgd5f2681">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc76d9b6" class="outline-2">
|
||||
<h2 id="orgc76d9b6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org33bc506" class="outline-2">
|
||||
<h2 id="org33bc506"><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-org53a9c3f" class="outline-3">
|
||||
<h3 id="org53a9c3f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8ee7eca" class="outline-3">
|
||||
<h3 id="org8ee7eca"><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-org9ddd4cc" class="outline-3">
|
||||
<h3 id="org9ddd4cc"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd3ae163" class="outline-3">
|
||||
<h3 id="orgd3ae163"><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-org2380c6e" class="outline-3">
|
||||
<h3 id="org2380c6e"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org675859d" class="outline-3">
|
||||
<h3 id="org675859d"><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-orgb72c4a1" class="outline-3">
|
||||
<h3 id="orgb72c4a1"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgc76c56a" class="outline-3">
|
||||
<h3 id="orgc76c56a"><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-orgd3637ae" class="outline-4">
|
||||
<h4 id="orgd3637ae"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org8977d45" class="outline-4">
|
||||
<h4 id="org8977d45"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc03e377" class="outline-3">
|
||||
<h3 id="orgc03e377"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org44535b6" class="outline-3">
|
||||
<h3 id="org44535b6"><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-org39d10dc" class="outline-4">
|
||||
<h4 id="org39d10dc"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org8effd6a" class="outline-4">
|
||||
<h4 id="org8effd6a"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8016f2b" class="outline-2">
|
||||
<h2 id="org8016f2b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org09b0697" class="outline-2">
|
||||
<h2 id="org09b0697"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9e28d77" class="outline-3">
|
||||
<h3 id="org9e28d77"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org139c109" class="outline-3">
|
||||
<h3 id="org139c109"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org14b9be7" class="outline-3">
|
||||
<h3 id="org14b9be7"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org8cd3bf8" class="outline-3">
|
||||
<h3 id="org8cd3bf8"><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-org31df345" class="outline-4">
|
||||
<h4 id="org31df345"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8e5b83f" class="outline-4">
|
||||
<h4 id="org8e5b83f"><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-org969b86f" class="outline-4">
|
||||
<h4 id="org969b86f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org937b532" class="outline-4">
|
||||
<h4 id="org937b532"><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-org9b3a2dd" class="outline-4">
|
||||
<h4 id="org9b3a2dd"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd0e63ad" class="outline-4">
|
||||
<h4 id="orgd0e63ad"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5a83748" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91c6ee8" 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-orgd467cff" class="outline-4">
|
||||
<h4 id="orgd467cff"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org768509b" class="outline-4">
|
||||
<h4 id="org768509b"><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-orga1fed76" class="outline-3">
|
||||
<h3 id="orga1fed76"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orge44b711" class="outline-3">
|
||||
<h3 id="orge44b711"><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-org86c8799" class="outline-4">
|
||||
<h4 id="org86c8799"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org025d761" class="outline-4">
|
||||
<h4 id="org025d761"><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-orgd498d0c" class="outline-4">
|
||||
<h4 id="orgd498d0c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3bde61f" class="outline-4">
|
||||
<h4 id="org3bde61f"><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-org64a2f71" class="outline-4">
|
||||
<h4 id="org64a2f71"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org25c1594" class="outline-4">
|
||||
<h4 id="org25c1594"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org9a50087" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3755146" 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-org537f55a" class="outline-4">
|
||||
<h4 id="org537f55a"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org77a3ceb" class="outline-4">
|
||||
<h4 id="org77a3ceb"><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-orgfbdbb92" class="outline-3">
|
||||
<h3 id="orgfbdbb92"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org13eaee1" class="outline-3">
|
||||
<h3 id="org13eaee1"><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-org7341724" class="outline-4">
|
||||
<h4 id="org7341724"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org5b94b7a" class="outline-4">
|
||||
<h4 id="org5b94b7a"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org2f70b89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f856b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org318e4ca" class="outline-4">
|
||||
<h4 id="org318e4ca"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf7f7920" class="outline-4">
|
||||
<h4 id="orgf7f7920"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3f13cf" class="outline-3">
|
||||
<h3 id="orga3f13cf"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgfab2254" class="outline-3">
|
||||
<h3 id="orgfab2254"><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-orgdd56e88" class="outline-4">
|
||||
<h4 id="orgdd56e88"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org475bd61" class="outline-4">
|
||||
<h4 id="org475bd61"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgb11a0c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48c6e1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9f3375" class="outline-4">
|
||||
<h4 id="orgf9f3375"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org76b51a9" class="outline-4">
|
||||
<h4 id="org76b51a9"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63d9cc8" class="outline-3">
|
||||
<h3 id="org63d9cc8"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orga7d0ba3" class="outline-3">
|
||||
<h3 id="orga7d0ba3"><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-org2bf5669" class="outline-4">
|
||||
<h4 id="org2bf5669"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgbeb1414" class="outline-4">
|
||||
<h4 id="orgbeb1414"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8ceb02" class="outline-3">
|
||||
<h3 id="orgb8ceb02"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgd5f2681" class="outline-3">
|
||||
<h3 id="orgd5f2681"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org466896d">1. Context</a>
|
||||
<li><a href="#orgc82f4bf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5b66358">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd5d0136">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc435f6d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf1c93b5">1.4. Test</a></li>
|
||||
<li><a href="#orgfe1b05e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeaa6f38">1.2. Access functions</a></li>
|
||||
<li><a href="#org840a83f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6edd013">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ea3776">2. Computation</a>
|
||||
<li><a href="#org7fa88f0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org68c6c3b">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc3f5fd7">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9914e1b">2.1.1. Get</a></li>
|
||||
<li><a href="#org8e2a9f4">2.1.2. Compute</a></li>
|
||||
<li><a href="#org21577ea">2.1.3. Test</a></li>
|
||||
<li><a href="#org1e115cc">2.1.1. Get</a></li>
|
||||
<li><a href="#org96247dc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org849c867">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36d99d8">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orga1163e7">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9a815f1">2.2.1. Get</a></li>
|
||||
<li><a href="#org4ba4ca9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5540b16">2.2.3. Test</a></li>
|
||||
<li><a href="#orga319652">2.2.1. Get</a></li>
|
||||
<li><a href="#org9484b1d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org458e38a">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-org466896d" class="outline-2">
|
||||
<h2 id="org466896d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc82f4bf" class="outline-2">
|
||||
<h2 id="orgc82f4bf"><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-org5b66358" class="outline-3">
|
||||
<h3 id="org5b66358"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfe1b05e" class="outline-3">
|
||||
<h3 id="orgfe1b05e"><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-orgd5d0136" class="outline-3">
|
||||
<h3 id="orgd5d0136"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeaa6f38" class="outline-3">
|
||||
<h3 id="orgeaa6f38"><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-orgc435f6d" class="outline-3">
|
||||
<h3 id="orgc435f6d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org840a83f" class="outline-3">
|
||||
<h3 id="org840a83f"><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-orgf1c93b5" class="outline-3">
|
||||
<h3 id="orgf1c93b5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6edd013" class="outline-3">
|
||||
<h3 id="org6edd013"><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-org0ea3776" class="outline-2">
|
||||
<h2 id="org0ea3776"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7fa88f0" class="outline-2">
|
||||
<h2 id="org7fa88f0"><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-org68c6c3b" class="outline-3">
|
||||
<h3 id="org68c6c3b"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc3f5fd7" class="outline-3">
|
||||
<h3 id="orgc3f5fd7"><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-org9914e1b" class="outline-4">
|
||||
<h4 id="org9914e1b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1e115cc" class="outline-4">
|
||||
<h4 id="org1e115cc"><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-org8e2a9f4" class="outline-4">
|
||||
<h4 id="org8e2a9f4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org96247dc" class="outline-4">
|
||||
<h4 id="org96247dc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org28ed0bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7eb672" 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-org21577ea" class="outline-4">
|
||||
<h4 id="org21577ea"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org849c867" class="outline-4">
|
||||
<h4 id="org849c867"><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-org36d99d8" class="outline-3">
|
||||
<h3 id="org36d99d8"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orga1163e7" class="outline-3">
|
||||
<h3 id="orga1163e7"><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-org9a815f1" class="outline-4">
|
||||
<h4 id="org9a815f1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga319652" class="outline-4">
|
||||
<h4 id="orga319652"><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-org4ba4ca9" class="outline-4">
|
||||
<h4 id="org4ba4ca9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9484b1d" class="outline-4">
|
||||
<h4 id="org9484b1d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8f2c292" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org400f6ce" 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-org5540b16" class="outline-4">
|
||||
<h4 id="org5540b16"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org458e38a" class="outline-4">
|
||||
<h4 id="org458e38a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#orgcb454d0">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb1b5682">2. Precision</a></li>
|
||||
<li><a href="#org1c0feb9">3. Range</a></li>
|
||||
<li><a href="#orgdba922c">4. Helper functions</a></li>
|
||||
<li><a href="#orgb70a90a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org082d783">2. Precision</a></li>
|
||||
<li><a href="#org10f5826">3. Range</a></li>
|
||||
<li><a href="#org9b90cf6">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb454d0" class="outline-2">
|
||||
<h2 id="orgcb454d0"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb70a90a" class="outline-2">
|
||||
<h2 id="orgb70a90a"><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="org8830900" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge42e21a" 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-orgb1b5682" class="outline-2">
|
||||
<h2 id="orgb1b5682"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org082d783" class="outline-2">
|
||||
<h2 id="org082d783"><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-org1c0feb9" class="outline-2">
|
||||
<h2 id="org1c0feb9"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org10f5826" class="outline-2">
|
||||
<h2 id="org10f5826"><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-orgdba922c" class="outline-2">
|
||||
<h2 id="orgdba922c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org9b90cf6" class="outline-2">
|
||||
<h2 id="org9b90cf6"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org622caeb">1. Context</a>
|
||||
<li><a href="#orgb17fea9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org06d2612">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf3daa38">1.2. Access functions</a>
|
||||
<li><a href="#org2472f49">1.1. Data structure</a></li>
|
||||
<li><a href="#org08fcd6a">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org61df29d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga2a6ee0">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org1a3c798">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org0055357">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3b6deb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92b398a">1.4. Test</a></li>
|
||||
<li><a href="#orgdabcd5f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org52cff8a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org622caeb" class="outline-2">
|
||||
<h2 id="org622caeb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb17fea9" class="outline-2">
|
||||
<h2 id="orgb17fea9"><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-org06d2612" class="outline-3">
|
||||
<h3 id="org06d2612"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2472f49" class="outline-3">
|
||||
<h3 id="org2472f49"><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-orgf3daa38" class="outline-3">
|
||||
<h3 id="orgf3daa38"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org08fcd6a" class="outline-3">
|
||||
<h3 id="org08fcd6a"><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-org61df29d" class="outline-4">
|
||||
<h4 id="org61df29d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org1a3c798" class="outline-4">
|
||||
<h4 id="org1a3c798"><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-orga2a6ee0" class="outline-4">
|
||||
<h4 id="orga2a6ee0"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org0055357" class="outline-4">
|
||||
<h4 id="org0055357"><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-orgd3b6deb" class="outline-3">
|
||||
<h3 id="orgd3b6deb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdabcd5f" class="outline-3">
|
||||
<h3 id="orgdabcd5f"><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-org92b398a" class="outline-3">
|
||||
<h3 id="org92b398a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org52cff8a" class="outline-3">
|
||||
<h3 id="org52cff8a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<!-- 2023-09-14 Thu 09:03 -->
|
||||
<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="#orgf091f25">1. Headers</a></li>
|
||||
<li><a href="#org2ec9fb2">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orge5efa12">1. Headers</a></li>
|
||||
<li><a href="#org1564184">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org2b86a59">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orge6da55c">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb061612">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org192e71d">2.1.2. API</a></li>
|
||||
<li><a href="#org6d49eab">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd7b1b6c">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc4a2517">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org9457541">2.1.2. API</a></li>
|
||||
<li><a href="#org1540618">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org76ebe39">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org452d92a">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf5971f1">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c7a0bc">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdc84b97">2.1.6. C sources</a></li>
|
||||
<li><a href="#org96472a7">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org63a8859">2.1.8. Performance</a></li>
|
||||
<li><a href="#org83e472a">2.1.9. Tests</a></li>
|
||||
<li><a href="#org8811840">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1f799b0">2.1.6. C sources</a></li>
|
||||
<li><a href="#orga67fda6">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org81112e0">2.1.8. Performance</a></li>
|
||||
<li><a href="#org824f459">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5752ee9">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orge697b5d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf02ec7">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgff75a35">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5b90e69">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orge4a7d2d">3.1.2. API</a></li>
|
||||
<li><a href="#org550efff">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc6fc75d">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org946b0ca">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orga49beb3">3.1.2. API</a></li>
|
||||
<li><a href="#org2bc6765">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbbdb456">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org3dde3a8">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org14a714a">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9320d92">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org15b46f4">3.1.6. C sources</a></li>
|
||||
<li><a href="#org0a8fd81">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org167700e">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgb9d07af">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3be2a47">3.1.6. C sources</a></li>
|
||||
<li><a href="#org87e8cbf">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga5f7f7d">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga78d0d0">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgae5ffd6">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgaba90e6">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgf6c5ddc">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd51bf81">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org25c96ce">4.1.2. API</a></li>
|
||||
<li><a href="#org626dcea">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb29d07c">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org3eee5d4">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org129671a">4.1.2. API</a></li>
|
||||
<li><a href="#orgcc7bf6c">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgad2b0e9">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd75d4d">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org4302371">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6eae02e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgee7be50">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgdabb694">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org76f6b4d">4.1.8. Performance</a></li>
|
||||
<li><a href="#org67afaf9">4.1.9. Tests</a></li>
|
||||
<li><a href="#org74fbfbb">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org43e481b">4.1.6. C sources</a></li>
|
||||
<li><a href="#org01881e7">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge57dce2">4.1.8. Performance</a></li>
|
||||
<li><a href="#org4d8eaae">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3ef988">5. Woodbury 3x3</a>
|
||||
<li><a href="#org043634c">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org135e1ce">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orga202ab3">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb8c1005">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeca9968">5.1.2. API</a></li>
|
||||
<li><a href="#orgc852257">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org42e9f4d">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5702e95">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd4c281a">5.1.2. API</a></li>
|
||||
<li><a href="#org578f9af">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org98a8154">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8d00f93">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org8887c31">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78cdb80">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd20328f">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgb36c05c">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org508cca3">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgb80d61f">5.1.9. Tests</a></li>
|
||||
<li><a href="#orge3dee18">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3acef82">5.1.6. C sources</a></li>
|
||||
<li><a href="#org93d5434">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org495e095">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgaf7c520">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d94d73">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgeea79b4">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org36e8ada">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgd78c49f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd3daa84">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeb0d501">6.1.2. API</a></li>
|
||||
<li><a href="#orgd4ce03c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orge30d097">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgbad6f51">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgedde885">6.1.2. API</a></li>
|
||||
<li><a href="#org27ed6fb">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org8048fd3">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgebcf1dd">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org960417f">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d3b8da">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb34b665">6.1.6. C source</a></li>
|
||||
<li><a href="#org16eff54">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2014d20">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgd086d3f">6.1.9. Test</a></li>
|
||||
<li><a href="#org85695ca">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgea2728d">6.1.6. C source</a></li>
|
||||
<li><a href="#org91aed40">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc466473">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgf83e097">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd320f6">7. End of files</a></li>
|
||||
<li><a href="#orgdaf43ad">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf091f25" class="outline-2">
|
||||
<h2 id="orgf091f25"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orge5efa12" class="outline-2">
|
||||
<h2 id="orge5efa12"><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-org2ec9fb2" class="outline-2">
|
||||
<h2 id="org2ec9fb2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org1564184" class="outline-2">
|
||||
<h2 id="org1564184"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2b86a59" class="outline-3">
|
||||
<h3 id="org2b86a59"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orge6da55c" class="outline-3">
|
||||
<h3 id="orge6da55c"><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-orgb061612" class="outline-4">
|
||||
<h4 id="orgb061612"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc4a2517" class="outline-4">
|
||||
<h4 id="orgc4a2517"><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-org192e71d" class="outline-4">
|
||||
<h4 id="org192e71d"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org9457541" class="outline-4">
|
||||
<h4 id="org9457541"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9354b71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a30ba0" 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-org6d49eab" class="outline-4">
|
||||
<h4 id="org6d49eab"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1540618" class="outline-4">
|
||||
<h4 id="org1540618"><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-orgd7b1b6c" class="outline-4">
|
||||
<h4 id="orgd7b1b6c"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org76ebe39" class="outline-4">
|
||||
<h4 id="org76ebe39"><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-org452d92a" class="outline-5">
|
||||
<h5 id="org452d92a"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf5971f1" class="outline-5">
|
||||
<h5 id="orgf5971f1"><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-org6c7a0bc" class="outline-4">
|
||||
<h4 id="org6c7a0bc"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8811840" class="outline-4">
|
||||
<h4 id="org8811840"><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-orgdc84b97" class="outline-4">
|
||||
<h4 id="orgdc84b97"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org1f799b0" class="outline-4">
|
||||
<h4 id="org1f799b0"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org82b84ae"><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="orgc3d7e93"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgfb9f79e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org456d36a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org89da1cf"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgabe9f4f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96472a7" class="outline-4">
|
||||
<h4 id="org96472a7"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga67fda6" class="outline-4">
|
||||
<h4 id="orga67fda6"><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-org63a8859" class="outline-4">
|
||||
<h4 id="org63a8859"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org81112e0" class="outline-4">
|
||||
<h4 id="org81112e0"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org83e472a" class="outline-4">
|
||||
<h4 id="org83e472a"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org824f459" class="outline-4">
|
||||
<h4 id="org824f459"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5752ee9" class="outline-2">
|
||||
<h2 id="org5752ee9"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orge697b5d" class="outline-2">
|
||||
<h2 id="orge697b5d"><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-orgbf02ec7" class="outline-3">
|
||||
<h3 id="orgbf02ec7"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgff75a35" class="outline-3">
|
||||
<h3 id="orgff75a35"><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-org5b90e69" class="outline-4">
|
||||
<h4 id="org5b90e69"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org946b0ca" class="outline-4">
|
||||
<h4 id="org946b0ca"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4a7d2d" class="outline-4">
|
||||
<h4 id="orge4a7d2d"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orga49beb3" class="outline-4">
|
||||
<h4 id="orga49beb3"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org0e641ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org224fcc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org550efff" class="outline-4">
|
||||
<h4 id="org550efff"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2bc6765" class="outline-4">
|
||||
<h4 id="org2bc6765"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6fc75d" class="outline-4">
|
||||
<h4 id="orgc6fc75d"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgbbdb456" class="outline-4">
|
||||
<h4 id="orgbbdb456"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dde3a8" class="outline-5">
|
||||
<h5 id="org3dde3a8"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org14a714a" class="outline-5">
|
||||
<h5 id="org14a714a"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9320d92" class="outline-4">
|
||||
<h4 id="org9320d92"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb9d07af" class="outline-4">
|
||||
<h4 id="orgb9d07af"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15b46f4" class="outline-4">
|
||||
<h4 id="org15b46f4"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org3be2a47" class="outline-4">
|
||||
<h4 id="org3be2a47"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org80dc9b1"><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="org8dac569"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org2e863ad"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org86e5b5c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org76f13fb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org3b9ba95"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a8fd81" class="outline-4">
|
||||
<h4 id="org0a8fd81"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org87e8cbf" class="outline-4">
|
||||
<h4 id="org87e8cbf"><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-org167700e" class="outline-4">
|
||||
<h4 id="org167700e"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga5f7f7d" class="outline-4">
|
||||
<h4 id="orga5f7f7d"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga78d0d0" class="outline-2">
|
||||
<h2 id="orga78d0d0"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgae5ffd6" class="outline-2">
|
||||
<h2 id="orgae5ffd6"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgaba90e6" class="outline-3">
|
||||
<h3 id="orgaba90e6"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgf6c5ddc" class="outline-3">
|
||||
<h3 id="orgf6c5ddc"><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-orgd51bf81" class="outline-4">
|
||||
<h4 id="orgd51bf81"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org3eee5d4" class="outline-4">
|
||||
<h4 id="org3eee5d4"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25c96ce" class="outline-4">
|
||||
<h4 id="org25c96ce"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org129671a" class="outline-4">
|
||||
<h4 id="org129671a"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org4667e14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff8d2cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org626dcea" class="outline-4">
|
||||
<h4 id="org626dcea"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcc7bf6c" class="outline-4">
|
||||
<h4 id="orgcc7bf6c"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb29d07c" class="outline-4">
|
||||
<h4 id="orgb29d07c"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgad2b0e9" class="outline-4">
|
||||
<h4 id="orgad2b0e9"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd75d4d" class="outline-5">
|
||||
<h5 id="orgcd75d4d"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org4302371" class="outline-5">
|
||||
<h5 id="org4302371"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eae02e" class="outline-4">
|
||||
<h4 id="org6eae02e"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org74fbfbb" class="outline-4">
|
||||
<h4 id="org74fbfbb"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee7be50" class="outline-4">
|
||||
<h4 id="orgee7be50"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org43e481b" class="outline-4">
|
||||
<h4 id="org43e481b"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgf72e784"><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="orgf7cf3d9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdabb694" class="outline-4">
|
||||
<h4 id="orgdabb694"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org01881e7" class="outline-4">
|
||||
<h4 id="org01881e7"><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-org76f6b4d" class="outline-4">
|
||||
<h4 id="org76f6b4d"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orge57dce2" class="outline-4">
|
||||
<h4 id="orge57dce2"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67afaf9" class="outline-4">
|
||||
<h4 id="org67afaf9"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org4d8eaae" class="outline-4">
|
||||
<h4 id="org4d8eaae"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga3ef988" class="outline-2">
|
||||
<h2 id="orga3ef988"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org043634c" class="outline-2">
|
||||
<h2 id="org043634c"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org135e1ce" class="outline-3">
|
||||
<h3 id="org135e1ce"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orga202ab3" class="outline-3">
|
||||
<h3 id="orga202ab3"><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-orgb8c1005" class="outline-4">
|
||||
<h4 id="orgb8c1005"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5702e95" class="outline-4">
|
||||
<h4 id="org5702e95"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeca9968" class="outline-4">
|
||||
<h4 id="orgeca9968"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd4c281a" class="outline-4">
|
||||
<h4 id="orgd4c281a"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orge4d2e96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0801528" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc852257" class="outline-4">
|
||||
<h4 id="orgc852257"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org578f9af" class="outline-4">
|
||||
<h4 id="org578f9af"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42e9f4d" class="outline-4">
|
||||
<h4 id="org42e9f4d"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org98a8154" class="outline-4">
|
||||
<h4 id="org98a8154"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d00f93" class="outline-5">
|
||||
<h5 id="org8d00f93"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org8887c31" class="outline-5">
|
||||
<h5 id="org8887c31"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78cdb80" class="outline-4">
|
||||
<h4 id="org78cdb80"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge3dee18" class="outline-4">
|
||||
<h4 id="orge3dee18"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd20328f" class="outline-4">
|
||||
<h4 id="orgd20328f"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org3acef82" class="outline-4">
|
||||
<h4 id="org3acef82"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgc443e10"><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="org6557eff"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb36c05c" class="outline-4">
|
||||
<h4 id="orgb36c05c"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org93d5434" class="outline-4">
|
||||
<h4 id="org93d5434"><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-org508cca3" class="outline-4">
|
||||
<h4 id="org508cca3"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org495e095" class="outline-4">
|
||||
<h4 id="org495e095"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb80d61f" class="outline-4">
|
||||
<h4 id="orgb80d61f"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgaf7c520" class="outline-4">
|
||||
<h4 id="orgaf7c520"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9d94d73" class="outline-2">
|
||||
<h2 id="org9d94d73"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgeea79b4" class="outline-2">
|
||||
<h2 id="orgeea79b4"><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-org36e8ada" class="outline-3">
|
||||
<h3 id="org36e8ada"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgd78c49f" class="outline-3">
|
||||
<h3 id="orgd78c49f"><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-orgd3daa84" class="outline-4">
|
||||
<h4 id="orgd3daa84"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgbad6f51" class="outline-4">
|
||||
<h4 id="orgbad6f51"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb0d501" class="outline-4">
|
||||
<h4 id="orgeb0d501"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgedde885" class="outline-4">
|
||||
<h4 id="orgedde885"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="orgab0d8c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0dbb93d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4ce03c" class="outline-4">
|
||||
<h4 id="orgd4ce03c"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org27ed6fb" class="outline-4">
|
||||
<h4 id="org27ed6fb"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge30d097" class="outline-4">
|
||||
<h4 id="orge30d097"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org8048fd3" class="outline-4">
|
||||
<h4 id="org8048fd3"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebcf1dd" class="outline-5">
|
||||
<h5 id="orgebcf1dd"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org960417f" class="outline-5">
|
||||
<h5 id="org960417f"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d3b8da" class="outline-4">
|
||||
<h4 id="org7d3b8da"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org85695ca" class="outline-4">
|
||||
<h4 id="org85695ca"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb34b665" class="outline-4">
|
||||
<h4 id="orgb34b665"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgea2728d" class="outline-4">
|
||||
<h4 id="orgea2728d"><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="org99b3d4c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org6406d5f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16eff54" class="outline-4">
|
||||
<h4 id="org16eff54"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org91aed40" class="outline-4">
|
||||
<h4 id="org91aed40"><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-org2014d20" class="outline-4">
|
||||
<h4 id="org2014d20"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgc466473" class="outline-4">
|
||||
<h4 id="orgc466473"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd086d3f" class="outline-4">
|
||||
<h4 id="orgd086d3f"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgf83e097" class="outline-4">
|
||||
<h4 id="orgf83e097"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgbd320f6" class="outline-2">
|
||||
<h2 id="orgbd320f6"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgdaf43ad" class="outline-2">
|
||||
<h2 id="orgdaf43ad"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org8a4fc47">1. CHBrClF</a>
|
||||
<li><a href="#org414e3ca">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org97eda36">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgaa89bb7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3b2e495">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga7909d3">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge4018f8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc62762f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgeacc18b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org556fe1d">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4e115d">2. N2</a>
|
||||
<li><a href="#org092d866">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgb533d0d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org67fec23">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5dff4e1">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge278e4c">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9cf8590">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgbea322d">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a4fc47" class="outline-2">
|
||||
<h2 id="org8a4fc47"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org414e3ca" class="outline-2">
|
||||
<h2 id="org414e3ca"><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-org97eda36" class="outline-3">
|
||||
<h3 id="org97eda36"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge4018f8" class="outline-3">
|
||||
<h3 id="orge4018f8"><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-orgaa89bb7" class="outline-3">
|
||||
<h3 id="orgaa89bb7"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc62762f" class="outline-3">
|
||||
<h3 id="orgc62762f"><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-org3b2e495" class="outline-3">
|
||||
<h3 id="org3b2e495"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgeacc18b" class="outline-3">
|
||||
<h3 id="orgeacc18b"><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-orga7909d3" class="outline-3">
|
||||
<h3 id="orga7909d3"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org556fe1d" class="outline-3">
|
||||
<h3 id="org556fe1d"><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-orgd4e115d" class="outline-2">
|
||||
<h2 id="orgd4e115d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org092d866" class="outline-2">
|
||||
<h2 id="org092d866"><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-orgb533d0d" class="outline-3">
|
||||
<h3 id="orgb533d0d"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge278e4c" class="outline-3">
|
||||
<h3 id="orge278e4c"><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-org67fec23" class="outline-3">
|
||||
<h3 id="org67fec23"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9cf8590" class="outline-3">
|
||||
<h3 id="org9cf8590"><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-org5dff4e1" class="outline-3">
|
||||
<h3 id="org5dff4e1"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgbea322d" class="outline-3">
|
||||
<h3 id="orgbea322d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org1fb6c2b">1. Local functions</a>
|
||||
<li><a href="#org90c1e1a">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org63560ca">1.1. Open file</a></li>
|
||||
<li><a href="#org63c6941">1.2. Electron</a></li>
|
||||
<li><a href="#org80c64d7">1.3. Nucleus</a>
|
||||
<li><a href="#org829546d">1.1. Open file</a></li>
|
||||
<li><a href="#org68dd233">1.2. Electron</a></li>
|
||||
<li><a href="#org422659f">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org6438891">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org394eade">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbe5764d">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org903f538">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4a8a969">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org960ade8">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34f896d">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org16ad162">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4c2c420">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8a10401">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4a9bc8c">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb8263a5">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge838c34">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org87ebcda">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgecfb3ff">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org7e15862">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org552bfb1">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org1038b4f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgdb9d91c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org690a50c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org2675b55">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9dbceed">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgea0f192">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org74add50">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org0196596">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga6bee01">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org732d47e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb592d83">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org26a1acb">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgfb1283f">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6afd8e0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9c7be49">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org1566bb3">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org01bb3ac">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga576c80">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbe670c2">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org194a7f8">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org31e6b93">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org8ad9fe2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgfc6eced">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org67dcc42">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2f15def">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org262f280">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org1d35fe9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc16b9f1">2. Read everything</a></li>
|
||||
<li><a href="#org6125834">3. Test</a>
|
||||
<li><a href="#org5188df7">2. Read everything</a></li>
|
||||
<li><a href="#orgb7471cb">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org9bdcda6">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5884d93">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org28948c6">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5140e2d">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge21c285">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org44cf253">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org631f3b0">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc39032c">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-org1fb6c2b" class="outline-2">
|
||||
<h2 id="org1fb6c2b"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org90c1e1a" class="outline-2">
|
||||
<h2 id="org90c1e1a"><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-org63560ca" class="outline-3">
|
||||
<h3 id="org63560ca"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org829546d" class="outline-3">
|
||||
<h3 id="org829546d"><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-org63c6941" class="outline-3">
|
||||
<h3 id="org63c6941"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org68dd233" class="outline-3">
|
||||
<h3 id="org68dd233"><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-org80c64d7" class="outline-3">
|
||||
<h3 id="org80c64d7"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org422659f" class="outline-3">
|
||||
<h3 id="org422659f"><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-org6438891" class="outline-4">
|
||||
<h4 id="org6438891"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org903f538" class="outline-4">
|
||||
<h4 id="org903f538"><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-org394eade" class="outline-4">
|
||||
<h4 id="org394eade"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org4a8a969" class="outline-4">
|
||||
<h4 id="org4a8a969"><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-orgbe5764d" class="outline-4">
|
||||
<h4 id="orgbe5764d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org960ade8" class="outline-4">
|
||||
<h4 id="org960ade8"><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-org34f896d" class="outline-3">
|
||||
<h3 id="org34f896d"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org16ad162" class="outline-3">
|
||||
<h3 id="org16ad162"><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-org4c2c420" class="outline-4">
|
||||
<h4 id="org4c2c420"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgea0f192" class="outline-4">
|
||||
<h4 id="orgea0f192"><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-org8a10401" class="outline-4">
|
||||
<h4 id="org8a10401"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org74add50" class="outline-4">
|
||||
<h4 id="org74add50"><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-org4a9bc8c" class="outline-4">
|
||||
<h4 id="org4a9bc8c"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org0196596" class="outline-4">
|
||||
<h4 id="org0196596"><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-orgb8263a5" class="outline-4">
|
||||
<h4 id="orgb8263a5"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga6bee01" class="outline-4">
|
||||
<h4 id="orga6bee01"><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-orge838c34" class="outline-4">
|
||||
<h4 id="orge838c34"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org732d47e" class="outline-4">
|
||||
<h4 id="org732d47e"><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-org87ebcda" class="outline-4">
|
||||
<h4 id="org87ebcda"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgb592d83" class="outline-4">
|
||||
<h4 id="orgb592d83"><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-orgecfb3ff" class="outline-4">
|
||||
<h4 id="orgecfb3ff"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org26a1acb" class="outline-4">
|
||||
<h4 id="org26a1acb"><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-org7e15862" class="outline-4">
|
||||
<h4 id="org7e15862"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgfb1283f" class="outline-4">
|
||||
<h4 id="orgfb1283f"><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-org552bfb1" class="outline-4">
|
||||
<h4 id="org552bfb1"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6afd8e0" class="outline-4">
|
||||
<h4 id="org6afd8e0"><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-org1038b4f" class="outline-4">
|
||||
<h4 id="org1038b4f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org9c7be49" class="outline-4">
|
||||
<h4 id="org9c7be49"><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-orgdb9d91c" class="outline-4">
|
||||
<h4 id="orgdb9d91c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org1566bb3" class="outline-4">
|
||||
<h4 id="org1566bb3"><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-org690a50c" class="outline-4">
|
||||
<h4 id="org690a50c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org01bb3ac" class="outline-4">
|
||||
<h4 id="org01bb3ac"><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-org2675b55" class="outline-4">
|
||||
<h4 id="org2675b55"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orga576c80" class="outline-4">
|
||||
<h4 id="orga576c80"><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-org9dbceed" class="outline-4">
|
||||
<h4 id="org9dbceed"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgbe670c2" class="outline-4">
|
||||
<h4 id="orgbe670c2"><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-org194a7f8" class="outline-3">
|
||||
<h3 id="org194a7f8"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org31e6b93" class="outline-3">
|
||||
<h3 id="org31e6b93"><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-org8ad9fe2" class="outline-4">
|
||||
<h4 id="org8ad9fe2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org67dcc42" class="outline-4">
|
||||
<h4 id="org67dcc42"><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-orgfc6eced" class="outline-4">
|
||||
<h4 id="orgfc6eced"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org2f15def" class="outline-4">
|
||||
<h4 id="org2f15def"><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-org262f280" class="outline-3">
|
||||
<h3 id="org262f280"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org1d35fe9" class="outline-3">
|
||||
<h3 id="org1d35fe9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc16b9f1" class="outline-2">
|
||||
<h2 id="orgc16b9f1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org5188df7" class="outline-2">
|
||||
<h2 id="org5188df7"><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-org6125834" class="outline-2">
|
||||
<h2 id="org6125834"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgb7471cb" class="outline-2">
|
||||
<h2 id="orgb7471cb"><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-org9bdcda6" class="outline-4">
|
||||
<h4 id="org9bdcda6"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge21c285" class="outline-4">
|
||||
<h4 id="orge21c285"><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-org5884d93" class="outline-4">
|
||||
<h4 id="org5884d93"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org44cf253" class="outline-4">
|
||||
<h4 id="org44cf253"><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-org28948c6" class="outline-4">
|
||||
<h4 id="org28948c6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org631f3b0" class="outline-4">
|
||||
<h4 id="org631f3b0"><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-org5140e2d" class="outline-4">
|
||||
<h4 id="org5140e2d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgc39032c" class="outline-4">
|
||||
<h4 id="orgc39032c"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<!-- 2023-09-14 Thu 09:02 -->
|
||||
<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="#org80d9770">1. Verificarlo probes</a>
|
||||
<li><a href="#org6e1c3b4">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org4a27a9e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org52d2912">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org77fb995">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9c6d2d9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org05ba86c">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbc762c8">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7374ee6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org839c34c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8bd1ac1">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org8dbeb1a">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="#orgcd12e39">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgcb29366">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80d9770" class="outline-2">
|
||||
<h2 id="org80d9770"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org6e1c3b4" class="outline-2">
|
||||
<h2 id="org6e1c3b4"><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-org4a27a9e" class="outline-3">
|
||||
<h3 id="org4a27a9e"><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-orgbc762c8" class="outline-3">
|
||||
<h3 id="orgbc762c8"><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-org52d2912" class="outline-3">
|
||||
<h3 id="org52d2912"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org7374ee6" class="outline-3">
|
||||
<h3 id="org7374ee6"><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-org77fb995" class="outline-3">
|
||||
<h3 id="org77fb995"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org839c34c" class="outline-3">
|
||||
<h3 id="org839c34c"><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-org9c6d2d9" class="outline-3">
|
||||
<h3 id="org9c6d2d9"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org8bd1ac1" class="outline-3">
|
||||
<h3 id="org8bd1ac1"><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-org05ba86c" class="outline-3">
|
||||
<h3 id="org05ba86c"><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-org8dbeb1a" class="outline-3">
|
||||
<h3 id="org8dbeb1a"><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-orgcd12e39" class="outline-2">
|
||||
<h2 id="orgcd12e39"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgcb29366" class="outline-2">
|
||||
<h2 id="orgcb29366"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:02</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user