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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-14 Sat 00:26 -->
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<!-- 2024-12-14 Sat 02:37 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
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||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-14 Sat 00:26 -->
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<!-- 2024-12-14 Sat 02:37 -->
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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">
|
||||
<ul>
|
||||
<li><a href="#orgef74d2e">1. Installing QMCkl</a>
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||||
<li><a href="#orgafdec22">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org053ace6">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org5b54fea">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org7191d14">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8c0650f">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="#orgd873076">2. Using QMCkl</a></li>
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||||
<li><a href="#org0e315a6">3. Developing in QMCkl</a>
|
||||
<li><a href="#org9573e17">2. Using QMCkl</a></li>
|
||||
<li><a href="#org10e8610">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org0551f09">3.1. Literate programming</a></li>
|
||||
<li><a href="#org410c4f4">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd2f178c">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orga3b09f7">3.4. Coding rules</a></li>
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<li><a href="#org25cf508">3.5. Design of the library</a></li>
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||||
<li><a href="#orged95e44">3.6. Naming conventions</a></li>
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||||
<li><a href="#orga3deb14">3.7. Application programming interface</a></li>
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<li><a href="#orgdd09438">3.8. Global state</a></li>
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<li><a href="#org82ac0ce">3.9. Headers</a></li>
|
||||
<li><a href="#orgcc1423f">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgf26d1cc">3.11. High-level functions</a></li>
|
||||
<li><a href="#org0617b1b">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org61d4b6a">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgf65e3ae">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4e30da6">3.2. Source code editing</a></li>
|
||||
<li><a href="#org28f97cf">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgf070297">3.4. Coding rules</a></li>
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||||
<li><a href="#org2dba426">3.5. Design of the library</a></li>
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||||
<li><a href="#orgcf236ee">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org28a7c46">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgd607761">3.8. Global state</a></li>
|
||||
<li><a href="#orgcbe0370">3.9. Headers</a></li>
|
||||
<li><a href="#org419ebaa">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf24dc48">3.11. High-level functions</a></li>
|
||||
<li><a href="#org6779c00">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgc744f84">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-orgef74d2e" class="outline-2">
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||||
<h2 id="orgef74d2e"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgafdec22" class="outline-2">
|
||||
<h2 id="orgafdec22"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org053ace6" class="outline-3">
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||||
<h3 id="org053ace6"><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-org7191d14" class="outline-3">
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||||
<h3 id="org7191d14"><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-org5b54fea" class="outline-3">
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||||
<h3 id="org5b54fea"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org8c0650f" class="outline-3">
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||||
<h3 id="org8c0650f"><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-orgd873076" class="outline-2">
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<h2 id="orgd873076"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org9573e17" class="outline-2">
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<h2 id="org9573e17"><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-org0e315a6" class="outline-2">
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||||
<h2 id="org0e315a6"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org10e8610" class="outline-2">
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<h2 id="org10e8610"><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-org0551f09" class="outline-3">
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<h3 id="org0551f09"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgf65e3ae" class="outline-3">
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||||
<h3 id="orgf65e3ae"><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-org410c4f4" class="outline-3">
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<h3 id="org410c4f4"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org4e30da6" class="outline-3">
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||||
<h3 id="org4e30da6"><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-orgd2f178c" class="outline-3">
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||||
<h3 id="orgd2f178c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org28f97cf" class="outline-3">
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||||
<h3 id="org28f97cf"><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-orga3b09f7" class="outline-3">
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||||
<h3 id="orga3b09f7"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgf070297" class="outline-3">
|
||||
<h3 id="orgf070297"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org25cf508" class="outline-3">
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||||
<h3 id="org25cf508"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org2dba426" class="outline-3">
|
||||
<h3 id="org2dba426"><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-orged95e44" class="outline-3">
|
||||
<h3 id="orged95e44"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgcf236ee" class="outline-3">
|
||||
<h3 id="orgcf236ee"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
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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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||||
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||||
<div id="outline-container-orga3deb14" class="outline-3">
|
||||
<h3 id="orga3deb14"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org28a7c46" class="outline-3">
|
||||
<h3 id="org28a7c46"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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||||
</div>
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</div>
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<div id="outline-container-orgdd09438" class="outline-3">
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||||
<h3 id="orgdd09438"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgd607761" class="outline-3">
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||||
<h3 id="orgd607761"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb23c0ae">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb4daf4a">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
<div id="outline-container-org82ac0ce" class="outline-3">
|
||||
<h3 id="org82ac0ce"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgcbe0370" class="outline-3">
|
||||
<h3 id="orgcbe0370"><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-orgcc1423f" class="outline-3">
|
||||
<h3 id="orgcc1423f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org419ebaa" class="outline-3">
|
||||
<h3 id="org419ebaa"><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="#orgb23c0ae"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb4daf4a"><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-orgf26d1cc" class="outline-3">
|
||||
<h3 id="orgf26d1cc"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf24dc48" class="outline-3">
|
||||
<h3 id="orgf24dc48"><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-org0617b1b" class="outline-3">
|
||||
<h3 id="org0617b1b"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org6779c00" class="outline-3">
|
||||
<h3 id="org6779c00"><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="#orgb23c0ae"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb4daf4a"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61d4b6a" class="outline-3">
|
||||
<h3 id="org61d4b6a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgc744f84" class="outline-3">
|
||||
<h3 id="orgc744f84"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6e1bbc8">1. Introduction</a></li>
|
||||
<li><a href="#orgf7e46ce">2. Context</a>
|
||||
<li><a href="#orgf25052a">1. Introduction</a></li>
|
||||
<li><a href="#orgbec0e06">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd778b9b">2.1. Constant data</a>
|
||||
<li><a href="#org3ee14b2">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orge5ec23c">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgc495a93">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6f929fa">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga19fbc5">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org90197dd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org53e40f3">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04d3922">2.1.2. Access functions</a>
|
||||
<li><a href="#org3da2053">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga9fe1ed">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4395150">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org90332d1">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org665cdf2">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1869527">2.2. Computed data</a>
|
||||
<li><a href="#orgc97fe82">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org4d108ba">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgac9aca6">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd797175">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgd05fb36">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org97ce2ce">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org67a98bb">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9676e6">3. Radial part</a>
|
||||
<li><a href="#orge490af7">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4cf11d7">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org695c29d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org68af8d5">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org09ed81c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org52f8116">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org486fd3b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge284617">4. Polynomial part</a>
|
||||
<li><a href="#org7072036">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org166cd3d">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7ef7303">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org8b9df38">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgf04f0e1">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7816e8f">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org0dfc5e1">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org1c1ee26">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org3e271f9">5.2. Values only</a>
|
||||
<li><a href="#org843251d">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgc8d2146">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org2806f5d">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3f9e4b8">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5300c5a">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf4d410c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org402bbf2">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5a030ae">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga54cfcb">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org69f131b">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd1c69b">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orge9a037f">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgf50c17d">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgb5d4c52">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org1a4249f">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org0f008c6">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e1bbc8" class="outline-2">
|
||||
<h2 id="org6e1bbc8"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgf25052a" class="outline-2">
|
||||
<h2 id="orgf25052a"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7e46ce" class="outline-2">
|
||||
<h2 id="orgf7e46ce"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgbec0e06" class="outline-2">
|
||||
<h2 id="orgbec0e06"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd778b9b" class="outline-3">
|
||||
<h3 id="orgd778b9b"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3ee14b2" class="outline-3">
|
||||
<h3 id="org3ee14b2"><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="orgdb3f17a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49b865a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org872a01a"><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="orgbf2d831"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0f104e7"><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="orgcf9b47a"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5ec23c" class="outline-4">
|
||||
<h4 id="orge5ec23c"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgc495a93" class="outline-4">
|
||||
<h4 id="orgc495a93"><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="#orgf7e46ce">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgbec0e06">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f929fa" class="outline-5">
|
||||
<h5 id="org6f929fa"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org90197dd" class="outline-5">
|
||||
<h5 id="org90197dd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga19fbc5" class="outline-5">
|
||||
<h5 id="orga19fbc5"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org53e40f3" class="outline-5">
|
||||
<h5 id="org53e40f3"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04d3922" class="outline-4">
|
||||
<h4 id="org04d3922"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org3da2053" class="outline-4">
|
||||
<h4 id="org3da2053"><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="#orgf7e46ce">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgbec0e06">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9fe1ed" class="outline-5">
|
||||
<h5 id="orga9fe1ed"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org90332d1" class="outline-5">
|
||||
<h5 id="org90332d1"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4395150" class="outline-5">
|
||||
<h5 id="org4395150"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org665cdf2" class="outline-5">
|
||||
<h5 id="org665cdf2"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1869527" class="outline-3">
|
||||
<h3 id="org1869527"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc97fe82" class="outline-3">
|
||||
<h3 id="orgc97fe82"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d108ba" class="outline-4">
|
||||
<h4 id="org4d108ba"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgd05fb36" class="outline-4">
|
||||
<h4 id="orgd05fb36"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac9aca6" class="outline-4">
|
||||
<h4 id="orgac9aca6"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org97ce2ce" class="outline-4">
|
||||
<h4 id="org97ce2ce"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd797175" class="outline-4">
|
||||
<h4 id="orgd797175"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org67a98bb" class="outline-4">
|
||||
<h4 id="org67a98bb"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org695c29d">3.2</a>.
|
||||
See section <a href="#org52f8116">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org695c29d">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org68af8d5">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org486fd3b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org68af8d5">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="#org7816e8f">5</a>.
|
||||
See section <a href="#org0dfc5e1">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org7816e8f">5</a>.
|
||||
the current coordinates. See section <a href="#org0dfc5e1">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9676e6" class="outline-2">
|
||||
<h2 id="orgd9676e6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orge490af7" class="outline-2">
|
||||
<h2 id="orge490af7"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4cf11d7" class="outline-3">
|
||||
<h3 id="org4cf11d7"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org09ed81c" class="outline-3">
|
||||
<h3 id="org09ed81c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org695c29d" class="outline-3">
|
||||
<h3 id="org695c29d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org52f8116" class="outline-3">
|
||||
<h3 id="org52f8116"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgbbaf719" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b88545" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68af8d5" class="outline-3">
|
||||
<h3 id="org68af8d5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org486fd3b" class="outline-3">
|
||||
<h3 id="org486fd3b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org08028b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbb856e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge284617" class="outline-2">
|
||||
<h2 id="orge284617"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7072036" class="outline-2">
|
||||
<h2 id="org7072036"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org166cd3d" class="outline-3">
|
||||
<h3 id="org166cd3d"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org8b9df38" class="outline-3">
|
||||
<h3 id="org8b9df38"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org82f7cbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadf90ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ef7303" class="outline-3">
|
||||
<h3 id="org7ef7303"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgf04f0e1" class="outline-3">
|
||||
<h3 id="orgf04f0e1"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org7a1fe7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3332319" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7816e8f" class="outline-2">
|
||||
<h2 id="org7816e8f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org0dfc5e1" class="outline-2">
|
||||
<h2 id="org0dfc5e1"><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-org1c1ee26" class="outline-3">
|
||||
<h3 id="org1c1ee26"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org843251d" class="outline-3">
|
||||
<h3 id="org843251d"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e271f9" class="outline-3">
|
||||
<h3 id="org3e271f9"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orgc8d2146" class="outline-3">
|
||||
<h3 id="orgc8d2146"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org2806f5d" class="outline-4">
|
||||
<h4 id="org2806f5d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf4d410c" class="outline-4">
|
||||
<h4 id="orgf4d410c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org35f9eeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b64691" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f9e4b8" class="outline-4">
|
||||
<h4 id="org3f9e4b8"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org402bbf2" class="outline-4">
|
||||
<h4 id="org402bbf2"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgc078ffd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd696c01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5300c5a" class="outline-4">
|
||||
<h4 id="org5300c5a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org5a030ae" class="outline-4">
|
||||
<h4 id="org5a030ae"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga54cfcb" class="outline-3">
|
||||
<h3 id="orga54cfcb"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org69f131b" class="outline-3">
|
||||
<h3 id="org69f131b"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdd1c69b" class="outline-4">
|
||||
<h4 id="orgdd1c69b"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgb5d4c52" class="outline-4">
|
||||
<h4 id="orgb5d4c52"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orgfc917a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ced78c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9a037f" class="outline-4">
|
||||
<h4 id="orge9a037f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1a4249f" class="outline-4">
|
||||
<h4 id="org1a4249f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgef667b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ba6b3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf50c17d" class="outline-4">
|
||||
<h4 id="orgf50c17d"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org0f008c6" class="outline-4">
|
||||
<h4 id="org0f008c6"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4364,7 +4364,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org5b293f7">-</a></li>
|
||||
<li><a href="#org58f20bc">1. Data types</a>
|
||||
<li><a href="#org16f0a5f">-</a></li>
|
||||
<li><a href="#org64bc4c3">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6d5a5a8">1.1. Vector</a></li>
|
||||
<li><a href="#org38cb04e">1.2. Matrix</a></li>
|
||||
<li><a href="#org232c89e">1.3. Tensor</a></li>
|
||||
<li><a href="#org191cf48">1.4. Reshaping</a>
|
||||
<li><a href="#org4da8ef9">1.1. Vector</a></li>
|
||||
<li><a href="#org63357c0">1.2. Matrix</a></li>
|
||||
<li><a href="#org9a942d9">1.3. Tensor</a></li>
|
||||
<li><a href="#orgec50519">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0a59bc">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5c660f2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgbb36f41">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf7aa9ef">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3945bfc">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org5b2a544">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgce466a5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org7c94b31">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org3d72b6f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org3040408">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org173b5f3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgda1b5ad">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc66a9ea">1.5. Access macros</a></li>
|
||||
<li><a href="#org59d4e3a">1.6. Set all elements</a>
|
||||
<li><a href="#org27fd9e6">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc151b25">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgc26e5cb">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgbd93e5c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgff2b04f">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org2b9332e">1.6.1. Vector</a></li>
|
||||
<li><a href="#org92f6f2c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgc92518e">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2c49de">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgee88d4a">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgcc2c20f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgea45d22">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf84485f">2. Matrix operations</a>
|
||||
<li><a href="#org370a23f">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org1ffcf5f">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6b0f4ef">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgdc5327d">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org28a967e">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8413d68">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org09b412d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orged1a61c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgeaaca69">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgca0e110">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgeffade2">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5d67ab7">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgbd4c4c1">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca08c0b">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org32d427a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org586f5a5">3. Utilities</a></li>
|
||||
<li><a href="#org93b6167">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b293f7" class="outline-2">
|
||||
<h2 id="org5b293f7">-</h2>
|
||||
<div class="outline-text-2" id="text-org5b293f7">
|
||||
<div id="outline-container-org16f0a5f" class="outline-2">
|
||||
<h2 id="org16f0a5f">-</h2>
|
||||
<div class="outline-text-2" id="text-org16f0a5f">
|
||||
<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-org58f20bc" class="outline-2">
|
||||
<h2 id="org58f20bc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org64bc4c3" class="outline-2">
|
||||
<h2 id="org64bc4c3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6d5a5a8" class="outline-3">
|
||||
<h3 id="org6d5a5a8"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4da8ef9" class="outline-3">
|
||||
<h3 id="org4da8ef9"><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-org38cb04e" class="outline-3">
|
||||
<h3 id="org38cb04e"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org63357c0" class="outline-3">
|
||||
<h3 id="org63357c0"><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-org232c89e" class="outline-3">
|
||||
<h3 id="org232c89e"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org9a942d9" class="outline-3">
|
||||
<h3 id="org9a942d9"><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-org191cf48" class="outline-3">
|
||||
<h3 id="org191cf48"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgec50519" class="outline-3">
|
||||
<h3 id="orgec50519"><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-orgb0a59bc" class="outline-4">
|
||||
<h4 id="orgb0a59bc"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgce466a5" class="outline-4">
|
||||
<h4 id="orgce466a5"><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-org5c660f2" class="outline-4">
|
||||
<h4 id="org5c660f2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org7c94b31" class="outline-4">
|
||||
<h4 id="org7c94b31"><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-orgbb36f41" class="outline-4">
|
||||
<h4 id="orgbb36f41"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org3d72b6f" class="outline-4">
|
||||
<h4 id="org3d72b6f"><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-orgf7aa9ef" class="outline-4">
|
||||
<h4 id="orgf7aa9ef"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org3040408" class="outline-4">
|
||||
<h4 id="org3040408"><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-org3945bfc" class="outline-4">
|
||||
<h4 id="org3945bfc"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org173b5f3" class="outline-4">
|
||||
<h4 id="org173b5f3"><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-org5b2a544" class="outline-4">
|
||||
<h4 id="org5b2a544"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgda1b5ad" class="outline-4">
|
||||
<h4 id="orgda1b5ad"><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-orgc66a9ea" class="outline-3">
|
||||
<h3 id="orgc66a9ea"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org27fd9e6" class="outline-3">
|
||||
<h3 id="org27fd9e6"><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-org59d4e3a" class="outline-3">
|
||||
<h3 id="org59d4e3a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgc151b25" class="outline-3">
|
||||
<h3 id="orgc151b25"><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-orgc26e5cb" class="outline-4">
|
||||
<h4 id="orgc26e5cb"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org2b9332e" class="outline-4">
|
||||
<h4 id="org2b9332e"><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-orgbd93e5c" class="outline-4">
|
||||
<h4 id="orgbd93e5c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org92f6f2c" class="outline-4">
|
||||
<h4 id="org92f6f2c"><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-orgff2b04f" class="outline-4">
|
||||
<h4 id="orgff2b04f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgc92518e" class="outline-4">
|
||||
<h4 id="orgc92518e"><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-orgd2c49de" class="outline-3">
|
||||
<h3 id="orgd2c49de"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgcc2c20f" class="outline-3">
|
||||
<h3 id="orgcc2c20f"><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-orgee88d4a" class="outline-3">
|
||||
<h3 id="orgee88d4a"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgea45d22" class="outline-3">
|
||||
<h3 id="orgea45d22"><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-orgf84485f" class="outline-2">
|
||||
<h2 id="orgf84485f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org370a23f" class="outline-2">
|
||||
<h2 id="org370a23f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1ffcf5f" class="outline-3">
|
||||
<h3 id="org1ffcf5f"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org09b412d" class="outline-3">
|
||||
<h3 id="org09b412d"><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="orgd1415f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb314c83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b0f4ef" class="outline-3">
|
||||
<h3 id="org6b0f4ef"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orged1a61c" class="outline-3">
|
||||
<h3 id="orged1a61c"><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="org4e0588d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae66c02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc5327d" class="outline-3">
|
||||
<h3 id="orgdc5327d"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgeaaca69" class="outline-3">
|
||||
<h3 id="orgeaaca69"><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="org1c3d358" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org157a517" 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-org28a967e" class="outline-3">
|
||||
<h3 id="org28a967e"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgca0e110" class="outline-3">
|
||||
<h3 id="orgca0e110"><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="org9a4b104" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6728fc" 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-org8413d68" class="outline-3">
|
||||
<h3 id="org8413d68"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgeffade2" class="outline-3">
|
||||
<h3 id="orgeffade2"><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="orgdaea222" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged0463f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d67ab7" class="outline-4">
|
||||
<h4 id="org5d67ab7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgbd4c4c1" class="outline-4">
|
||||
<h4 id="orgbd4c4c1"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca08c0b" class="outline-3">
|
||||
<h3 id="orgca08c0b"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org32d427a" class="outline-3">
|
||||
<h3 id="org32d427a"><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-org586f5a5" class="outline-2">
|
||||
<h2 id="org586f5a5"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org93b6167" class="outline-2">
|
||||
<h2 id="org93b6167"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org422b966">1. Context handling</a>
|
||||
<li><a href="#orgc1444a5">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf67304">1.1. Data structure</a></li>
|
||||
<li><a href="#orgddeeba9">1.2. Creation</a></li>
|
||||
<li><a href="#org8856eef">1.3. Locking</a></li>
|
||||
<li><a href="#org26d81aa">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6d49f1a">1.5. Destroy</a></li>
|
||||
<li><a href="#orgabfbfce">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc5cd964">1.2. Creation</a></li>
|
||||
<li><a href="#org8c634a5">1.3. Locking</a></li>
|
||||
<li><a href="#org59c089c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org853e233">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org422b966" class="outline-2">
|
||||
<h2 id="org422b966"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgc1444a5" class="outline-2">
|
||||
<h2 id="orgc1444a5"><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="org22b5677"><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="orgb271e14"><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-orgcf67304" class="outline-3">
|
||||
<h3 id="orgcf67304"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgabfbfce" class="outline-3">
|
||||
<h3 id="orgabfbfce"><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="#orgddeeba9"><code>qmckl_context_create</code></a> <a href="#org6d49f1a"><code>qmckl_context_destroy</code></a> and <a href="#org26d81aa"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgc5cd964"><code>qmckl_context_create</code></a> <a href="#org853e233"><code>qmckl_context_destroy</code></a> and <a href="#org59c089c"><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-orgddeeba9" class="outline-3">
|
||||
<h3 id="orgddeeba9"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgc5cd964" class="outline-3">
|
||||
<h3 id="orgc5cd964"><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-org8856eef" class="outline-3">
|
||||
<h3 id="org8856eef"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org8c634a5" class="outline-3">
|
||||
<h3 id="org8c634a5"><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-org26d81aa" class="outline-3">
|
||||
<h3 id="org26d81aa"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org59c089c" class="outline-3">
|
||||
<h3 id="org59c089c"><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-org6d49f1a" class="outline-3">
|
||||
<h3 id="org6d49f1a"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org853e233" class="outline-3">
|
||||
<h3 id="org853e233"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#orgdb455d1">1. Context</a>
|
||||
<li><a href="#org3d1c4f6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9563786">1.1. Data structure</a></li>
|
||||
<li><a href="#org502d219">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf199c91">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0fda6e9">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga8457ba">1.5. Test</a></li>
|
||||
<li><a href="#orga31b379">1.1. Data structure</a></li>
|
||||
<li><a href="#org559f54d">1.2. Access functions</a></li>
|
||||
<li><a href="#org5c0ddda">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org94e4297">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1de1372">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b68843">2. Computation</a>
|
||||
<li><a href="#org47a1d5b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org965ead7">2.1. Determinant matrix</a>
|
||||
<li><a href="#org5926ef2">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org13aa7dd">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdfae08b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1ff0061">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org26cffde">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org55ecbd9">2.1.5. Test</a></li>
|
||||
<li><a href="#org2e2f7b5">2.1.1. Get</a></li>
|
||||
<li><a href="#org977aafe">2.1.2. Provide</a></li>
|
||||
<li><a href="#org361df69">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org82e3726">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org9d1065c">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8202060">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org31173ee">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2ae0c97">2.2.1. Get</a></li>
|
||||
<li><a href="#org00b9c17">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge9d29f2">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2ce7a76">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org614b705">2.2.1. Get</a></li>
|
||||
<li><a href="#org1fefb8f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3de79c6">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org34999fd">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-orgdb455d1" class="outline-2">
|
||||
<h2 id="orgdb455d1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3d1c4f6" class="outline-2">
|
||||
<h2 id="org3d1c4f6"><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-org9563786" class="outline-3">
|
||||
<h3 id="org9563786"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga31b379" class="outline-3">
|
||||
<h3 id="orga31b379"><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-org502d219" class="outline-3">
|
||||
<h3 id="org502d219"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org559f54d" class="outline-3">
|
||||
<h3 id="org559f54d"><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-orgf199c91" class="outline-3">
|
||||
<h3 id="orgf199c91"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5c0ddda" class="outline-3">
|
||||
<h3 id="org5c0ddda"><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-org0fda6e9" class="outline-3">
|
||||
<h3 id="org0fda6e9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org94e4297" class="outline-3">
|
||||
<h3 id="org94e4297"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orga8457ba" class="outline-3">
|
||||
<h3 id="orga8457ba"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org1de1372" class="outline-3">
|
||||
<h3 id="org1de1372"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4b68843" class="outline-2">
|
||||
<h2 id="org4b68843"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org47a1d5b" class="outline-2">
|
||||
<h2 id="org47a1d5b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org965ead7" class="outline-3">
|
||||
<h3 id="org965ead7"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org5926ef2" class="outline-3">
|
||||
<h3 id="org5926ef2"><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-org13aa7dd" class="outline-4">
|
||||
<h4 id="org13aa7dd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2e2f7b5" class="outline-4">
|
||||
<h4 id="org2e2f7b5"><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-orgdfae08b" class="outline-4">
|
||||
<h4 id="orgdfae08b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org977aafe" class="outline-4">
|
||||
<h4 id="org977aafe"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ff0061" class="outline-4">
|
||||
<h4 id="org1ff0061"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org361df69" class="outline-4">
|
||||
<h4 id="org361df69"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8df0c99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb10323c" 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-org26cffde" class="outline-4">
|
||||
<h4 id="org26cffde"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org82e3726" class="outline-4">
|
||||
<h4 id="org82e3726"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org77b28ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54bf1e7" 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-org55ecbd9" class="outline-4">
|
||||
<h4 id="org55ecbd9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org9d1065c" class="outline-4">
|
||||
<h4 id="org9d1065c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8202060" class="outline-3">
|
||||
<h3 id="org8202060"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org31173ee" class="outline-3">
|
||||
<h3 id="org31173ee"><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-org2ae0c97" class="outline-4">
|
||||
<h4 id="org2ae0c97"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org614b705" class="outline-4">
|
||||
<h4 id="org614b705"><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-org00b9c17" class="outline-4">
|
||||
<h4 id="org00b9c17"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1fefb8f" class="outline-4">
|
||||
<h4 id="org1fefb8f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9d29f2" class="outline-4">
|
||||
<h4 id="orge9d29f2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3de79c6" class="outline-4">
|
||||
<h4 id="org3de79c6"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgc65efdb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4fae47" 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-org2ce7a76" class="outline-4">
|
||||
<h4 id="org2ce7a76"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org34999fd" class="outline-4">
|
||||
<h4 id="org34999fd"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgd62c5cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4311c22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org6bed4c6">1. Squared distance</a>
|
||||
<li><a href="#orgf1b6b7e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org50f6438">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org0c9e0d0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7e5a852">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgb7937a8">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8dc26e">2. Distance</a>
|
||||
<li><a href="#orgf32188e">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0fbd5d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org1fe6744">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6a2ed5a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6cee0fc">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf58ef63">2.1.3. Source</a></li>
|
||||
<li><a href="#org6f60827">2.1.4. Performance</a></li>
|
||||
<li><a href="#org97efdfc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb2605ee">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbd9c6ae">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf3c197b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2375607">3. Rescaled Distance</a>
|
||||
<li><a href="#orgfcfb7cf">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4cfe52b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org6b37c6a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6220dd4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1deb7d2">3.1.2. C header</a></li>
|
||||
<li><a href="#org756c494">3.1.3. Source</a></li>
|
||||
<li><a href="#orga536df3">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgcfa1cf8">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge1d5493">3.1.2. C header</a></li>
|
||||
<li><a href="#org2ff58c6">3.1.3. Source</a></li>
|
||||
<li><a href="#orge351cfe">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb9460a">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org71857bd">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org4456d27">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org3b985e7">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bed4c6" class="outline-2">
|
||||
<h2 id="org6bed4c6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgf1b6b7e" class="outline-2">
|
||||
<h2 id="orgf1b6b7e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org50f6438" class="outline-3">
|
||||
<h3 id="org50f6438"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org0c9e0d0" class="outline-3">
|
||||
<h3 id="org0c9e0d0"><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="org1339906" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38101eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e5a852" class="outline-4">
|
||||
<h4 id="org7e5a852"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgb7937a8" class="outline-4">
|
||||
<h4 id="orgb7937a8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd8dc26e" class="outline-2">
|
||||
<h2 id="orgd8dc26e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgf32188e" class="outline-2">
|
||||
<h2 id="orgf32188e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb0fbd5d" class="outline-3">
|
||||
<h3 id="orgb0fbd5d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org1fe6744" class="outline-3">
|
||||
<h3 id="org1fe6744"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -712,7 +712,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org534d685" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org488b190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a2ed5a" class="outline-4">
|
||||
<h4 id="org6a2ed5a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org97efdfc" class="outline-4">
|
||||
<h4 id="org97efdfc"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cee0fc" class="outline-4">
|
||||
<h4 id="org6cee0fc"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb2605ee" class="outline-4">
|
||||
<h4 id="orgb2605ee"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf58ef63" class="outline-4">
|
||||
<h4 id="orgf58ef63"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbd9c6ae" class="outline-4">
|
||||
<h4 id="orgbd9c6ae"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f60827" class="outline-4">
|
||||
<h4 id="org6f60827"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf3c197b" class="outline-4">
|
||||
<h4 id="orgf3c197b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2375607" class="outline-2">
|
||||
<h2 id="org2375607"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgfcfb7cf" class="outline-2">
|
||||
<h2 id="orgfcfb7cf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4cfe52b" class="outline-3">
|
||||
<h3 id="org4cfe52b"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org6b37c6a" class="outline-3">
|
||||
<h3 id="org6b37c6a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1038,7 +1038,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org346e999" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6fab33f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6220dd4" class="outline-4">
|
||||
<h4 id="org6220dd4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcfa1cf8" class="outline-4">
|
||||
<h4 id="orgcfa1cf8"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1deb7d2" class="outline-4">
|
||||
<h4 id="org1deb7d2"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge1d5493" class="outline-4">
|
||||
<h4 id="orge1d5493"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org756c494" class="outline-4">
|
||||
<h4 id="org756c494"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2ff58c6" class="outline-4">
|
||||
<h4 id="org2ff58c6"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga536df3" class="outline-4">
|
||||
<h4 id="orga536df3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge351cfe" class="outline-4">
|
||||
<h4 id="orge351cfe"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcb9460a" class="outline-2">
|
||||
<h2 id="orgcb9460a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org71857bd" class="outline-2">
|
||||
<h2 id="org71857bd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org4456d27" class="outline-3">
|
||||
<h3 id="org4456d27"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org3b985e7" class="outline-3">
|
||||
<h3 id="org3b985e7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1411,7 +1411,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orga61ff0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17a62d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#orgbff8d00">1. Context</a>
|
||||
<li><a href="#orgf0aa9aa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9dee59">1.1. Data structure</a></li>
|
||||
<li><a href="#org791dbcc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb043b91">1.3. Access functions</a>
|
||||
<li><a href="#org236e5dd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcde9161">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga46dde7">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org98c4378">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgad115bf">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org9e7ccf7">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org5833f7a">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org98c8648">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0d0c48a">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb1f9d47">1.4. Test</a></li>
|
||||
<li><a href="#org3c8e69c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86ecba2">2. Computation</a>
|
||||
<li><a href="#org39ba5d0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0edce3f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgd6a9f88">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0cfd8f">2.1.1. Get</a></li>
|
||||
<li><a href="#org94c1481">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga235e12">2.1.3. Test</a></li>
|
||||
<li><a href="#org8ad6c5c">2.1.1. Get</a></li>
|
||||
<li><a href="#org156ed25">2.1.2. Compute</a></li>
|
||||
<li><a href="#org96b97cc">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c0c880">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgdcc1cb6">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org795da9c">2.2.1. Get</a></li>
|
||||
<li><a href="#org57ea70f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org316302b">2.2.3. Test</a></li>
|
||||
<li><a href="#orgef13ae5">2.2.1. Get</a></li>
|
||||
<li><a href="#org77b5df4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge56f266">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff107da">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgb357fc1">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgee40011">2.3.1. Get</a></li>
|
||||
<li><a href="#org337d541">2.3.2. Compute</a></li>
|
||||
<li><a href="#org8c9d8a5">2.3.3. Test</a></li>
|
||||
<li><a href="#org3504c6a">2.3.1. Get</a></li>
|
||||
<li><a href="#org5995966">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfca7967">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0a65ef">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orge30a03d">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc776861">2.4.1. Get</a></li>
|
||||
<li><a href="#org8de02be">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0554f96">2.4.3. Test</a></li>
|
||||
<li><a href="#orgd767915">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd150314">2.4.2. Compute</a></li>
|
||||
<li><a href="#org40c9853">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d38839">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org74d018a">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbff8d00" class="outline-2">
|
||||
<h2 id="orgbff8d00"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf0aa9aa" class="outline-2">
|
||||
<h2 id="orgf0aa9aa"><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-orgc9dee59" class="outline-3">
|
||||
<h3 id="orgc9dee59"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org236e5dd" class="outline-3">
|
||||
<h3 id="org236e5dd"><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-org791dbcc" class="outline-3">
|
||||
<h3 id="org791dbcc"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcde9161" class="outline-3">
|
||||
<h3 id="orgcde9161"><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-orgb043b91" class="outline-3">
|
||||
<h3 id="orgb043b91"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga46dde7" class="outline-3">
|
||||
<h3 id="orga46dde7"><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-org98c4378" class="outline-4">
|
||||
<h4 id="org98c4378"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org5833f7a" class="outline-4">
|
||||
<h4 id="org5833f7a"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad115bf" class="outline-4">
|
||||
<h4 id="orgad115bf"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org98c8648" class="outline-4">
|
||||
<h4 id="org98c8648"><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-org9e7ccf7" class="outline-4">
|
||||
<h4 id="org9e7ccf7"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0d0c48a" class="outline-4">
|
||||
<h4 id="org0d0c48a"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb1f9d47" class="outline-3">
|
||||
<h3 id="orgb1f9d47"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3c8e69c" class="outline-3">
|
||||
<h3 id="org3c8e69c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86ecba2" class="outline-2">
|
||||
<h2 id="org86ecba2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org39ba5d0" class="outline-2">
|
||||
<h2 id="org39ba5d0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0edce3f" class="outline-3">
|
||||
<h3 id="org0edce3f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgd6a9f88" class="outline-3">
|
||||
<h3 id="orgd6a9f88"><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-orgb0cfd8f" class="outline-4">
|
||||
<h4 id="orgb0cfd8f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8ad6c5c" class="outline-4">
|
||||
<h4 id="org8ad6c5c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94c1481" class="outline-4">
|
||||
<h4 id="org94c1481"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org156ed25" class="outline-4">
|
||||
<h4 id="org156ed25"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgca03792" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org130a416" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga235e12" class="outline-4">
|
||||
<h4 id="orga235e12"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org96b97cc" class="outline-4">
|
||||
<h4 id="org96b97cc"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c0c880" class="outline-3">
|
||||
<h3 id="org7c0c880"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgdcc1cb6" class="outline-3">
|
||||
<h3 id="orgdcc1cb6"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org795da9c" class="outline-4">
|
||||
<h4 id="org795da9c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgef13ae5" class="outline-4">
|
||||
<h4 id="orgef13ae5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57ea70f" class="outline-4">
|
||||
<h4 id="org57ea70f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org77b5df4" class="outline-4">
|
||||
<h4 id="org77b5df4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga946317" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org902e863" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org316302b" class="outline-4">
|
||||
<h4 id="org316302b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge56f266" class="outline-4">
|
||||
<h4 id="orge56f266"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgff107da" class="outline-3">
|
||||
<h3 id="orgff107da"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgb357fc1" class="outline-3">
|
||||
<h3 id="orgb357fc1"><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-orgee40011" class="outline-4">
|
||||
<h4 id="orgee40011"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3504c6a" class="outline-4">
|
||||
<h4 id="org3504c6a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org337d541" class="outline-4">
|
||||
<h4 id="org337d541"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org5995966" class="outline-4">
|
||||
<h4 id="org5995966"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org4d2b9ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0f234e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c9d8a5" class="outline-4">
|
||||
<h4 id="org8c9d8a5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgfca7967" class="outline-4">
|
||||
<h4 id="orgfca7967"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0a65ef" class="outline-3">
|
||||
<h3 id="orge0a65ef"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orge30a03d" class="outline-3">
|
||||
<h3 id="orge30a03d"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc776861" class="outline-4">
|
||||
<h4 id="orgc776861"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd767915" class="outline-4">
|
||||
<h4 id="orgd767915"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8de02be" class="outline-4">
|
||||
<h4 id="org8de02be"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd150314" class="outline-4">
|
||||
<h4 id="orgd150314"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgb3e4417" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd60d9ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0554f96" class="outline-4">
|
||||
<h4 id="org0554f96"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org40c9853" class="outline-4">
|
||||
<h4 id="org40c9853"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d38839" class="outline-3">
|
||||
<h3 id="org9d38839"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org74d018a" class="outline-3">
|
||||
<h3 id="org74d018a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org2ae2288">-</a></li>
|
||||
<li><a href="#org129d1ef">1. Decoding errors</a></li>
|
||||
<li><a href="#orgce4da14">2. Data structure in context</a></li>
|
||||
<li><a href="#org089e10a">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge20820a">4. Get the error</a></li>
|
||||
<li><a href="#org5a4b0d8">5. Failing</a></li>
|
||||
<li><a href="#orgcb1d487">6. Last error</a>
|
||||
<li><a href="#org533b531">-</a></li>
|
||||
<li><a href="#org8a55f25">1. Decoding errors</a></li>
|
||||
<li><a href="#org3e97143">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc547571">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5ef570a">4. Get the error</a></li>
|
||||
<li><a href="#org63b325d">5. Failing</a></li>
|
||||
<li><a href="#org589d724">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org1a4d455">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8be683f">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42bcf49">7. Helper functions for debugging</a>
|
||||
<li><a href="#org86945a7">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb7a9cc">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf0c3eb7">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ae2288" class="outline-2">
|
||||
<h2 id="org2ae2288">-</h2>
|
||||
<div class="outline-text-2" id="text-org2ae2288">
|
||||
<div id="outline-container-org533b531" class="outline-2">
|
||||
<h2 id="org533b531">-</h2>
|
||||
<div class="outline-text-2" id="text-org533b531">
|
||||
<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="org28ad30d"><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="orgecf21c9"><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="orgcd9099e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11f84f9" 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-org129d1ef" class="outline-2">
|
||||
<h2 id="org129d1ef"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org8a55f25" class="outline-2">
|
||||
<h2 id="org8a55f25"><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-orgce4da14" class="outline-2">
|
||||
<h2 id="orgce4da14"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org3e97143" class="outline-2">
|
||||
<h2 id="org3e97143"><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-org089e10a" class="outline-2">
|
||||
<h2 id="org089e10a"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgc547571" class="outline-2">
|
||||
<h2 id="orgc547571"><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-orge20820a" class="outline-2">
|
||||
<h2 id="orge20820a"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org5ef570a" class="outline-2">
|
||||
<h2 id="org5ef570a"><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-org5a4b0d8" class="outline-2">
|
||||
<h2 id="org5a4b0d8"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org63b325d" class="outline-2">
|
||||
<h2 id="org63b325d"><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-orgcb1d487" class="outline-2">
|
||||
<h2 id="orgcb1d487"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org589d724" class="outline-2">
|
||||
<h2 id="org589d724"><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-org1a4d455" class="outline-3">
|
||||
<h3 id="org1a4d455"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8be683f" class="outline-3">
|
||||
<h3 id="org8be683f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42bcf49" class="outline-2">
|
||||
<h2 id="org42bcf49"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org86945a7" class="outline-2">
|
||||
<h2 id="org86945a7"><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-orgdb7a9cc" class="outline-3">
|
||||
<h3 id="orgdb7a9cc"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf0c3eb7" class="outline-3">
|
||||
<h3 id="orgf0c3eb7"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org7f68b0d">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org611020c">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga5103c6">1.1. Python</a></li>
|
||||
<li><a href="#org2841d87">1.2. C</a></li>
|
||||
<li><a href="#org3b53bb5">1.3. Fortran</a></li>
|
||||
<li><a href="#orgbcd58dd">1.1. Python</a></li>
|
||||
<li><a href="#org599089d">1.2. C</a></li>
|
||||
<li><a href="#org71e5ba3">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f57567">2. Fortran</a>
|
||||
<li><a href="#orgfd19f82">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org1446f90">2.1. Checking errors</a></li>
|
||||
<li><a href="#org32d6be8">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org0c39663">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2132818">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f68b0d" class="outline-2">
|
||||
<h2 id="org7f68b0d"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org611020c" class="outline-2">
|
||||
<h2 id="org611020c"><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-orga5103c6" class="outline-3">
|
||||
<h3 id="orga5103c6"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgbcd58dd" class="outline-3">
|
||||
<h3 id="orgbcd58dd"><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-org2841d87" class="outline-3">
|
||||
<h3 id="org2841d87"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org599089d" class="outline-3">
|
||||
<h3 id="org599089d"><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-org3b53bb5" class="outline-3">
|
||||
<h3 id="org3b53bb5"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org71e5ba3" class="outline-3">
|
||||
<h3 id="org71e5ba3"><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-org8f57567" class="outline-2">
|
||||
<h2 id="org8f57567"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgfd19f82" class="outline-2">
|
||||
<h2 id="orgfd19f82"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1446f90" class="outline-3">
|
||||
<h3 id="org1446f90"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org0c39663" class="outline-3">
|
||||
<h3 id="org0c39663"><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="org36e3e87"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgf37b94b"><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-org32d6be8" class="outline-3">
|
||||
<h3 id="org32d6be8"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org2132818" class="outline-3">
|
||||
<h3 id="org2132818"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org782bca6">1. Context</a>
|
||||
<li><a href="#org14827b1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd609f82">1.1. Data structure</a></li>
|
||||
<li><a href="#org1a8d7e0">1.2. Access functions</a></li>
|
||||
<li><a href="#org453dc07">1.1. Data structure</a></li>
|
||||
<li><a href="#org2f263fe">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb1b3cc">2. Computation</a>
|
||||
<li><a href="#org947f9f8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf71981d">2.1. Kinetic energy</a>
|
||||
<li><a href="#org0468c99">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8499823">2.1.1. Get</a></li>
|
||||
<li><a href="#org9687579">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga1a8899">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd323024">2.1.4. Test</a></li>
|
||||
<li><a href="#orgbc63d3c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbad6522">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7a517ec">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5824f8c">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org936aadb">2.2. Potential energy</a>
|
||||
<li><a href="#org66923b0">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org79bd735">2.2.1. Get</a></li>
|
||||
<li><a href="#org0396193">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7d0db6f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org75db36c">2.2.4. Test</a></li>
|
||||
<li><a href="#orgdf4b0ed">2.2.1. Get</a></li>
|
||||
<li><a href="#org6908fed">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf31ce6c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgcf9803f">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org972601f">2.3. Local energy</a>
|
||||
<li><a href="#org91baaef">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga8126ad">2.3.1. Get</a></li>
|
||||
<li><a href="#orgaeedd6f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7e04bcb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5123917">2.3.4. Test</a></li>
|
||||
<li><a href="#org7a6e6a7">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb009018">2.3.2. Provide</a></li>
|
||||
<li><a href="#org1b900f1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0dc5e0e">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18ea0b3">2.4. Drift vector</a>
|
||||
<li><a href="#org5108c7d">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org6fa9e9e">2.4.1. Get</a></li>
|
||||
<li><a href="#org8df53f5">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge1e283c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgd23b583">2.4.4. Test</a></li>
|
||||
<li><a href="#orga355941">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcc6cef3">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgaa33008">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org05e756d">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-org782bca6" class="outline-2">
|
||||
<h2 id="org782bca6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org14827b1" class="outline-2">
|
||||
<h2 id="org14827b1"><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-orgd609f82" class="outline-3">
|
||||
<h3 id="orgd609f82"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org453dc07" class="outline-3">
|
||||
<h3 id="org453dc07"><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-org1a8d7e0" class="outline-3">
|
||||
<h3 id="org1a8d7e0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2f263fe" class="outline-3">
|
||||
<h3 id="org2f263fe"><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-orgbb1b3cc" class="outline-2">
|
||||
<h2 id="orgbb1b3cc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org947f9f8" class="outline-2">
|
||||
<h2 id="org947f9f8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf71981d" class="outline-3">
|
||||
<h3 id="orgf71981d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org0468c99" class="outline-3">
|
||||
<h3 id="org0468c99"><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-org8499823" class="outline-4">
|
||||
<h4 id="org8499823"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc63d3c" class="outline-4">
|
||||
<h4 id="orgbc63d3c"><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-org9687579" class="outline-4">
|
||||
<h4 id="org9687579"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbad6522" class="outline-4">
|
||||
<h4 id="orgbad6522"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1a8899" class="outline-4">
|
||||
<h4 id="orga1a8899"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org7a517ec" class="outline-4">
|
||||
<h4 id="org7a517ec"><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="orgf17ee3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org303ede1" 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-orgd323024" class="outline-4">
|
||||
<h4 id="orgd323024"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org5824f8c" class="outline-4">
|
||||
<h4 id="org5824f8c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org936aadb" class="outline-3">
|
||||
<h3 id="org936aadb"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org66923b0" class="outline-3">
|
||||
<h3 id="org66923b0"><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-org79bd735" class="outline-4">
|
||||
<h4 id="org79bd735"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf4b0ed" class="outline-4">
|
||||
<h4 id="orgdf4b0ed"><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-org0396193" class="outline-4">
|
||||
<h4 id="org0396193"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6908fed" class="outline-4">
|
||||
<h4 id="org6908fed"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d0db6f" class="outline-4">
|
||||
<h4 id="org7d0db6f"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgf31ce6c" class="outline-4">
|
||||
<h4 id="orgf31ce6c"><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="org9074a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org671d49c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75db36c" class="outline-4">
|
||||
<h4 id="org75db36c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgcf9803f" class="outline-4">
|
||||
<h4 id="orgcf9803f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org972601f" class="outline-3">
|
||||
<h3 id="org972601f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org91baaef" class="outline-3">
|
||||
<h3 id="org91baaef"><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-orga8126ad" class="outline-4">
|
||||
<h4 id="orga8126ad"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7a6e6a7" class="outline-4">
|
||||
<h4 id="org7a6e6a7"><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-orgaeedd6f" class="outline-4">
|
||||
<h4 id="orgaeedd6f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb009018" class="outline-4">
|
||||
<h4 id="orgb009018"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e04bcb" class="outline-4">
|
||||
<h4 id="org7e04bcb"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org1b900f1" class="outline-4">
|
||||
<h4 id="org1b900f1"><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="orgccf7647" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b2ad25" 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-org5123917" class="outline-4">
|
||||
<h4 id="org5123917"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org0dc5e0e" class="outline-4">
|
||||
<h4 id="org0dc5e0e"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org18ea0b3" class="outline-3">
|
||||
<h3 id="org18ea0b3"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org5108c7d" class="outline-3">
|
||||
<h3 id="org5108c7d"><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-org6fa9e9e" class="outline-4">
|
||||
<h4 id="org6fa9e9e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga355941" class="outline-4">
|
||||
<h4 id="orga355941"><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-org8df53f5" class="outline-4">
|
||||
<h4 id="org8df53f5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcc6cef3" class="outline-4">
|
||||
<h4 id="orgcc6cef3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1e283c" class="outline-4">
|
||||
<h4 id="orge1e283c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgaa33008" class="outline-4">
|
||||
<h4 id="orgaa33008"><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="orgfe9109b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga731f8d" 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-orgd23b583" class="outline-4">
|
||||
<h4 id="orgd23b583"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org05e756d" class="outline-4">
|
||||
<h4 id="org05e756d"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org2828f4c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9af62b2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5a3e119">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf31deb0">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org04c07fc">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org46ad2fa">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org46fc5b0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1f5a4e5">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2828f4c" class="outline-2">
|
||||
<h2 id="org2828f4c"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org04c07fc" class="outline-2">
|
||||
<h2 id="org04c07fc"><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-org9af62b2" class="outline-2">
|
||||
<h2 id="org9af62b2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org46ad2fa" class="outline-2">
|
||||
<h2 id="org46ad2fa"><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-org5a3e119" class="outline-2">
|
||||
<h2 id="org5a3e119"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org46fc5b0" class="outline-2">
|
||||
<h2 id="org46fc5b0"><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-orgf31deb0" class="outline-2">
|
||||
<h2 id="orgf31deb0"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org1f5a4e5" class="outline-2">
|
||||
<h2 id="org1f5a4e5"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4c3a565">1. Context</a>
|
||||
<li><a href="#orgd8528ca">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8f010f">1.1. Data structure</a></li>
|
||||
<li><a href="#orga314af6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4eda6cc">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org72e19a6">1.4. Access functions</a>
|
||||
<li><a href="#org97dde03">1.1. Data structure</a></li>
|
||||
<li><a href="#org637714f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge54e55b">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orged14b53">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgefd5706">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org126f568">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bddaa8">1.5. Update</a>
|
||||
<li><a href="#org0bf9680">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org778eb30">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org26b1e53">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6ec04e">2. Computation</a>
|
||||
<li><a href="#org25474eb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5ff5a8">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgffbcbfc">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgdab40e8">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org31a2da6">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb0e1d2">2.2.1. Get</a></li>
|
||||
<li><a href="#org6d4d871">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge06157d">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3eacc3d">2.2.4. HPC version</a>
|
||||
<li><a href="#org2e881db">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc2bba34">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga4433dd">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgea5d3aa">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orgd458b21">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org08e9d68">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgb5a6b37">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org4352079">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org855b210">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org206aea4">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2d146d1">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfb4ec91">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8ade53e">2.3.3. Compute</a></li>
|
||||
<li><a href="#org6bfde4f">2.3.1. Get</a></li>
|
||||
<li><a href="#org2ecd487">2.3.2. Provide</a></li>
|
||||
<li><a href="#org05c957c">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad8036b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgfba2d49">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge83ba6f">2.4.1. Compute</a></li>
|
||||
<li><a href="#org0d585b9">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org2d9f879">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgff145ae">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org262c006">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf4bf317">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9e6ebb5">2.5.1. Compute</a></li>
|
||||
<li><a href="#org38eae0c">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org2dd25f5">2.5.1. Compute</a></li>
|
||||
<li><a href="#org0d46d07">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org479f543">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org2bd374e">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0642939">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orga3594f8">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ae2249">2.7. Test</a></li>
|
||||
<li><a href="#org2df8332">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c3a565" class="outline-2">
|
||||
<h2 id="org4c3a565"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd8528ca" class="outline-2">
|
||||
<h2 id="orgd8528ca"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8f010f" class="outline-3">
|
||||
<h3 id="orgf8f010f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org97dde03" class="outline-3">
|
||||
<h3 id="org97dde03"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga314af6" class="outline-3">
|
||||
<h3 id="orga314af6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org637714f" class="outline-3">
|
||||
<h3 id="org637714f"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4eda6cc" class="outline-3">
|
||||
<h3 id="org4eda6cc"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orge54e55b" class="outline-3">
|
||||
<h3 id="orge54e55b"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72e19a6" class="outline-3">
|
||||
<h3 id="org72e19a6"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orged14b53" class="outline-3">
|
||||
<h3 id="orged14b53"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefd5706" class="outline-4">
|
||||
<h4 id="orgefd5706"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org126f568" class="outline-4">
|
||||
<h4 id="org126f568"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bddaa8" class="outline-3">
|
||||
<h3 id="org7bddaa8"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org0bf9680" class="outline-3">
|
||||
<h3 id="org0bf9680"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org778eb30" class="outline-4">
|
||||
<h4 id="org778eb30"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org26b1e53" class="outline-4">
|
||||
<h4 id="org26b1e53"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6ec04e" class="outline-2">
|
||||
<h2 id="orga6ec04e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org25474eb" class="outline-2">
|
||||
<h2 id="org25474eb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd5ff5a8" class="outline-3">
|
||||
<h3 id="orgd5ff5a8"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgdab40e8" class="outline-3">
|
||||
<h3 id="orgdab40e8"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgffbcbfc" class="outline-3">
|
||||
<h3 id="orgffbcbfc"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org31a2da6" class="outline-3">
|
||||
<h3 id="org31a2da6"><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-orgeb0e1d2" class="outline-4">
|
||||
<h4 id="orgeb0e1d2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2e881db" class="outline-4">
|
||||
<h4 id="org2e881db"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d4d871" class="outline-4">
|
||||
<h4 id="org6d4d871"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc2bba34" class="outline-4">
|
||||
<h4 id="orgc2bba34"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge06157d" class="outline-4">
|
||||
<h4 id="orge06157d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orga4433dd" class="outline-4">
|
||||
<h4 id="orga4433dd"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga48b7e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14f78ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eacc3d" class="outline-4">
|
||||
<h4 id="org3eacc3d"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgea5d3aa" class="outline-4">
|
||||
<h4 id="orgea5d3aa"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd458b21" class="outline-5">
|
||||
<h5 id="orgd458b21"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orgb5a6b37" class="outline-5">
|
||||
<h5 id="orgb5a6b37"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08e9d68" class="outline-5">
|
||||
<h5 id="org08e9d68"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org4352079" class="outline-5">
|
||||
<h5 id="org4352079"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org855b210" class="outline-3">
|
||||
<h3 id="org855b210"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org206aea4" class="outline-3">
|
||||
<h3 id="org206aea4"><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-org2d146d1" class="outline-4">
|
||||
<h4 id="org2d146d1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6bfde4f" class="outline-4">
|
||||
<h4 id="org6bfde4f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb4ec91" class="outline-4">
|
||||
<h4 id="orgfb4ec91"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org2ecd487" class="outline-4">
|
||||
<h4 id="org2ecd487"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ade53e" class="outline-4">
|
||||
<h4 id="org8ade53e"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org05c957c" class="outline-4">
|
||||
<h4 id="org05c957c"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org7abbf6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcfed006" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad8036b" class="outline-3">
|
||||
<h3 id="orgad8036b"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgfba2d49" class="outline-3">
|
||||
<h3 id="orgfba2d49"><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-orge83ba6f" class="outline-4">
|
||||
<h4 id="orge83ba6f"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org2d9f879" class="outline-4">
|
||||
<h4 id="org2d9f879"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org22219e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd2c25a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d585b9" class="outline-4">
|
||||
<h4 id="org0d585b9"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgff145ae" class="outline-4">
|
||||
<h4 id="orgff145ae"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org262c006" class="outline-3">
|
||||
<h3 id="org262c006"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf4bf317" class="outline-3">
|
||||
<h3 id="orgf4bf317"><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-org9e6ebb5" class="outline-4">
|
||||
<h4 id="org9e6ebb5"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org2dd25f5" class="outline-4">
|
||||
<h4 id="org2dd25f5"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org7659ff0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2eaf834" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38eae0c" class="outline-4">
|
||||
<h4 id="org38eae0c"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0d46d07" class="outline-4">
|
||||
<h4 id="org0d46d07"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org479f543" class="outline-3">
|
||||
<h3 id="org479f543"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org2bd374e" class="outline-3">
|
||||
<h3 id="org2bd374e"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0642939" class="outline-4">
|
||||
<h4 id="org0642939"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga3594f8" class="outline-4">
|
||||
<h4 id="orga3594f8"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ae2249" class="outline-3">
|
||||
<h3 id="org9ae2249"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org2df8332" class="outline-3">
|
||||
<h3 id="org2df8332"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org73961b5">1. Context</a>
|
||||
<li><a href="#orgcc8b743">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6b5c929">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf2c0efd">1.2. Access functions</a></li>
|
||||
<li><a href="#org75e902d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb66307a">1.4. Test</a></li>
|
||||
<li><a href="#org3545329">1.1. Data structure</a></li>
|
||||
<li><a href="#org477e500">1.2. Access functions</a></li>
|
||||
<li><a href="#org77f67d4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2a4bf1d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08d1d76">2. Computation</a>
|
||||
<li><a href="#org3609a2f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3acbd20">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc7730fa">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge0b35c5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc8e1b80">2.1.2. Compute</a></li>
|
||||
<li><a href="#org41d008f">2.1.3. Test</a></li>
|
||||
<li><a href="#org0f7868d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcd1bad2">2.1.2. Compute</a></li>
|
||||
<li><a href="#org214cc24">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82c3d00">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org9ff6a31">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org63c8337">2.2.1. Get</a></li>
|
||||
<li><a href="#org58f6d98">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgec1e5e4">2.2.3. Test</a></li>
|
||||
<li><a href="#org88fadff">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb5c7455">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0ae8970">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-org73961b5" class="outline-2">
|
||||
<h2 id="org73961b5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcc8b743" class="outline-2">
|
||||
<h2 id="orgcc8b743"><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-org6b5c929" class="outline-3">
|
||||
<h3 id="org6b5c929"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3545329" class="outline-3">
|
||||
<h3 id="org3545329"><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-orgf2c0efd" class="outline-3">
|
||||
<h3 id="orgf2c0efd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org477e500" class="outline-3">
|
||||
<h3 id="org477e500"><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-org75e902d" class="outline-3">
|
||||
<h3 id="org75e902d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org77f67d4" class="outline-3">
|
||||
<h3 id="org77f67d4"><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-orgb66307a" class="outline-3">
|
||||
<h3 id="orgb66307a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2a4bf1d" class="outline-3">
|
||||
<h3 id="org2a4bf1d"><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-org08d1d76" class="outline-2">
|
||||
<h2 id="org08d1d76"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3609a2f" class="outline-2">
|
||||
<h2 id="org3609a2f"><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-org3acbd20" class="outline-3">
|
||||
<h3 id="org3acbd20"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc7730fa" class="outline-3">
|
||||
<h3 id="orgc7730fa"><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-orge0b35c5" class="outline-4">
|
||||
<h4 id="orge0b35c5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0f7868d" class="outline-4">
|
||||
<h4 id="org0f7868d"><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-orgc8e1b80" class="outline-4">
|
||||
<h4 id="orgc8e1b80"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcd1bad2" class="outline-4">
|
||||
<h4 id="orgcd1bad2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org3b24d1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9b2f87" 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-org41d008f" class="outline-4">
|
||||
<h4 id="org41d008f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org214cc24" class="outline-4">
|
||||
<h4 id="org214cc24"><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-org82c3d00" class="outline-3">
|
||||
<h3 id="org82c3d00"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org9ff6a31" class="outline-3">
|
||||
<h3 id="org9ff6a31"><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-org63c8337" class="outline-4">
|
||||
<h4 id="org63c8337"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org88fadff" class="outline-4">
|
||||
<h4 id="org88fadff"><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-org58f6d98" class="outline-4">
|
||||
<h4 id="org58f6d98"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb5c7455" class="outline-4">
|
||||
<h4 id="orgb5c7455"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge309390" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge435681" 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-orgec1e5e4" class="outline-4">
|
||||
<h4 id="orgec1e5e4"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0ae8970" class="outline-4">
|
||||
<h4 id="org0ae8970"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3a24b3a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3bfd8f8">2. Precision</a></li>
|
||||
<li><a href="#org6cf63a9">3. Range</a></li>
|
||||
<li><a href="#org79f4baa">4. Helper functions</a>
|
||||
<li><a href="#orga4b24c2">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgaf085fe">2. Precision</a></li>
|
||||
<li><a href="#orge796539">3. Range</a></li>
|
||||
<li><a href="#orgb930320">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org695bb5c">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc40e341">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org34ab878">4.1. Epsilon</a></li>
|
||||
<li><a href="#org19d67a4">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bd3ab1">5. Approximate functions</a>
|
||||
<li><a href="#org05c5b64">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8025fa8">5.1. Exponential</a></li>
|
||||
<li><a href="#org39f445e">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org3a24b3a" class="outline-2">
|
||||
<h2 id="org3a24b3a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orga4b24c2" class="outline-2">
|
||||
<h2 id="orga4b24c2"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgdeee1ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8934f04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bfd8f8" class="outline-2">
|
||||
<h2 id="org3bfd8f8"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgaf085fe" class="outline-2">
|
||||
<h2 id="orgaf085fe"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cf63a9" class="outline-2">
|
||||
<h2 id="org6cf63a9"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orge796539" class="outline-2">
|
||||
<h2 id="orge796539"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org79f4baa" class="outline-2">
|
||||
<h2 id="org79f4baa"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgb930320" class="outline-2">
|
||||
<h2 id="orgb930320"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org695bb5c" class="outline-3">
|
||||
<h3 id="org695bb5c"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org34ab878" class="outline-3">
|
||||
<h3 id="org34ab878"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc40e341" class="outline-3">
|
||||
<h3 id="orgc40e341"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org19d67a4" class="outline-3">
|
||||
<h3 id="org19d67a4"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bd3ab1" class="outline-2">
|
||||
<h2 id="org2bd3ab1"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org05c5b64" class="outline-2">
|
||||
<h2 id="org05c5b64"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org8025fa8" class="outline-3">
|
||||
<h3 id="org8025fa8"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org39f445e" class="outline-3">
|
||||
<h3 id="org39f445e"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org01340ed">1. Context</a>
|
||||
<li><a href="#org39977bc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1e7914e">1.1. Data structure</a></li>
|
||||
<li><a href="#org96a27a5">1.2. Access functions</a>
|
||||
<li><a href="#orgfa7c60e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf74702e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf18c6a7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org9e4f89c">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org89ad807">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org00ba5ad">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf93c27">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7ea1ccb">1.4. Test</a></li>
|
||||
<li><a href="#orga0208b1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7ec9fa0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01340ed" class="outline-2">
|
||||
<h2 id="org01340ed"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org39977bc" class="outline-2">
|
||||
<h2 id="org39977bc"><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-org1e7914e" class="outline-3">
|
||||
<h3 id="org1e7914e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfa7c60e" class="outline-3">
|
||||
<h3 id="orgfa7c60e"><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-org96a27a5" class="outline-3">
|
||||
<h3 id="org96a27a5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf74702e" class="outline-3">
|
||||
<h3 id="orgf74702e"><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-orgf18c6a7" class="outline-4">
|
||||
<h4 id="orgf18c6a7"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org89ad807" class="outline-4">
|
||||
<h4 id="org89ad807"><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-org9e4f89c" class="outline-4">
|
||||
<h4 id="org9e4f89c"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org00ba5ad" class="outline-4">
|
||||
<h4 id="org00ba5ad"><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-orgbf93c27" class="outline-3">
|
||||
<h3 id="orgbf93c27"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga0208b1" class="outline-3">
|
||||
<h3 id="orga0208b1"><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-org7ea1ccb" class="outline-3">
|
||||
<h3 id="org7ea1ccb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7ec9fa0" class="outline-3">
|
||||
<h3 id="org7ec9fa0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org3131a88">1. Headers</a></li>
|
||||
<li><a href="#orgf1e1d8b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orged91fa7">1. Headers</a></li>
|
||||
<li><a href="#org6b46b89">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org3d89381">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgecfe99b">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org240a88f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org8643032">2.1.2. API</a></li>
|
||||
<li><a href="#orga664b7e">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org79bd136">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org7f48287">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org43ce242">2.1.2. API</a></li>
|
||||
<li><a href="#org59b5531">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org48ced4b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8e0d117">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org07a23a0">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2af1ebb">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6b393ad">2.1.6. C sources</a></li>
|
||||
<li><a href="#org92e89f8">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd97a915">2.1.8. Performance</a></li>
|
||||
<li><a href="#org337f0de">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgbf04c67">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org380f43f">2.1.6. C sources</a></li>
|
||||
<li><a href="#org5bf4df7">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4cb8172">2.1.8. Performance</a></li>
|
||||
<li><a href="#org5f91d33">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb7d607">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgaccde89">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org36e6eef">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org26a6414">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org058aed9">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org971e246">3.1.2. API</a></li>
|
||||
<li><a href="#orgeb4471b">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org24f858c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org611c531">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4e643b3">3.1.2. API</a></li>
|
||||
<li><a href="#org19b3584">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org0484d95">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org79aabab">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org8032cfa">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f41779">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9c9f9fa">3.1.6. C sources</a></li>
|
||||
<li><a href="#orge5bc82d">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org91160ee">3.1.8. Performance</a></li>
|
||||
<li><a href="#org74c9959">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc461e40">3.1.6. C sources</a></li>
|
||||
<li><a href="#org44c7316">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga33675a">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98cec4d">4. Woodbury 2x2</a>
|
||||
<li><a href="#org003a31f">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga3fcd9a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgdeaf873">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf42d8d3">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orga6524c4">4.1.2. API</a></li>
|
||||
<li><a href="#orge21566f">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgfc614a4">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org023f5d8">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org9a76e6e">4.1.2. API</a></li>
|
||||
<li><a href="#org78ac8aa">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org51df610">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge5f023e">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgc9cb7b3">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd931df3">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf455865">4.1.6. C sources</a></li>
|
||||
<li><a href="#org70ba46e">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org30ca4b2">4.1.8. Performance</a></li>
|
||||
<li><a href="#orge231170">4.1.9. Tests</a></li>
|
||||
<li><a href="#org3657dda">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2af8f3d">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgba23cc3">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgbe0c614">4.1.8. Performance</a></li>
|
||||
<li><a href="#org579884d">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd34c5a2">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgab2496d">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgef5c668">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgaa8da36">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org91320e7">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org67fef60">5.1.2. API</a></li>
|
||||
<li><a href="#org1f4db6a">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org315db85">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1ecaa68">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org4ea435a">5.1.2. API</a></li>
|
||||
<li><a href="#org184a8b8">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org6084f02">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3fb9fa">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgeed4306">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org138ea1f">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdcc8d87">5.1.6. C sources</a></li>
|
||||
<li><a href="#org51b3daa">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcf344da">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgdcc7301">5.1.9. Tests</a></li>
|
||||
<li><a href="#org58c1f11">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb4afad7">5.1.6. C sources</a></li>
|
||||
<li><a href="#org111be90">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8ca03e5">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgee02c95">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9a6c82">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org082a807">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgb474770">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org7b0d683">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga15b2f8">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org084dcff">6.1.2. API</a></li>
|
||||
<li><a href="#org1d2ddc3">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgabfc530">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf0bd9d5">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org53825f2">6.1.2. API</a></li>
|
||||
<li><a href="#orgb46b0db">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgea63fa5">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org9ee5f37">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org19f3701">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga49fd64">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8850a3e">6.1.6. C source</a></li>
|
||||
<li><a href="#org21b6637">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga5f01ea">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgf6f29cb">6.1.9. Test</a></li>
|
||||
<li><a href="#orgfdcabb7">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7984179">6.1.6. C source</a></li>
|
||||
<li><a href="#org1506967">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5de2742">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org3ddd06b">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0c2475">7. End of files</a></li>
|
||||
<li><a href="#orgf4dd343">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3131a88" class="outline-2">
|
||||
<h2 id="org3131a88"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orged91fa7" class="outline-2">
|
||||
<h2 id="orged91fa7"><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-orgf1e1d8b" class="outline-2">
|
||||
<h2 id="orgf1e1d8b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org6b46b89" class="outline-2">
|
||||
<h2 id="org6b46b89"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3d89381" class="outline-3">
|
||||
<h3 id="org3d89381"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgecfe99b" class="outline-3">
|
||||
<h3 id="orgecfe99b"><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-org240a88f" class="outline-4">
|
||||
<h4 id="org240a88f"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org7f48287" class="outline-4">
|
||||
<h4 id="org7f48287"><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-org8643032" class="outline-4">
|
||||
<h4 id="org8643032"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org43ce242" class="outline-4">
|
||||
<h4 id="org43ce242"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org28b1f11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7735b51" 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-orga664b7e" class="outline-4">
|
||||
<h4 id="orga664b7e"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org59b5531" class="outline-4">
|
||||
<h4 id="org59b5531"><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-org79bd136" class="outline-4">
|
||||
<h4 id="org79bd136"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org48ced4b" class="outline-4">
|
||||
<h4 id="org48ced4b"><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-org8e0d117" class="outline-5">
|
||||
<h5 id="org8e0d117"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org07a23a0" class="outline-5">
|
||||
<h5 id="org07a23a0"><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-org2af1ebb" class="outline-4">
|
||||
<h4 id="org2af1ebb"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgbf04c67" class="outline-4">
|
||||
<h4 id="orgbf04c67"><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-org6b393ad" class="outline-4">
|
||||
<h4 id="org6b393ad"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org380f43f" class="outline-4">
|
||||
<h4 id="org380f43f"><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="orge9a1286"><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="org87cad52"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org8b500cd"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org40eead9"><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="orgcc0ed1b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga958bc7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92e89f8" class="outline-4">
|
||||
<h4 id="org92e89f8"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org5bf4df7" class="outline-4">
|
||||
<h4 id="org5bf4df7"><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-orgd97a915" class="outline-4">
|
||||
<h4 id="orgd97a915"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org4cb8172" class="outline-4">
|
||||
<h4 id="org4cb8172"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org337f0de" class="outline-4">
|
||||
<h4 id="org337f0de"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org5f91d33" class="outline-4">
|
||||
<h4 id="org5f91d33"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeb7d607" class="outline-2">
|
||||
<h2 id="orgeb7d607"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgaccde89" class="outline-2">
|
||||
<h2 id="orgaccde89"><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-org36e6eef" class="outline-3">
|
||||
<h3 id="org36e6eef"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org26a6414" class="outline-3">
|
||||
<h3 id="org26a6414"><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-org058aed9" class="outline-4">
|
||||
<h4 id="org058aed9"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org611c531" class="outline-4">
|
||||
<h4 id="org611c531"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org971e246" class="outline-4">
|
||||
<h4 id="org971e246"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org4e643b3" class="outline-4">
|
||||
<h4 id="org4e643b3"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org8afe459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org092bf60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb4471b" class="outline-4">
|
||||
<h4 id="orgeb4471b"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org19b3584" class="outline-4">
|
||||
<h4 id="org19b3584"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24f858c" class="outline-4">
|
||||
<h4 id="org24f858c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0484d95" class="outline-4">
|
||||
<h4 id="org0484d95"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79aabab" class="outline-5">
|
||||
<h5 id="org79aabab"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org8032cfa" class="outline-5">
|
||||
<h5 id="org8032cfa"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f41779" class="outline-4">
|
||||
<h4 id="org1f41779"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org74c9959" class="outline-4">
|
||||
<h4 id="org74c9959"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c9f9fa" class="outline-4">
|
||||
<h4 id="org9c9f9fa"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc461e40" class="outline-4">
|
||||
<h4 id="orgc461e40"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3236,7 +3236,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org32d437a"><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="org25ad05b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgae3e3f9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgee072f6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3412,7 +3412,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgc0363cb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgef5683a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5bc82d" class="outline-4">
|
||||
<h4 id="orge5bc82d"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org44c7316" class="outline-4">
|
||||
<h4 id="org44c7316"><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-org91160ee" class="outline-4">
|
||||
<h4 id="org91160ee"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga33675a" class="outline-4">
|
||||
<h4 id="orga33675a"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org98cec4d" class="outline-2">
|
||||
<h2 id="org98cec4d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org003a31f" class="outline-2">
|
||||
<h2 id="org003a31f"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga3fcd9a" class="outline-3">
|
||||
<h3 id="orga3fcd9a"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgdeaf873" class="outline-3">
|
||||
<h3 id="orgdeaf873"><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-orgf42d8d3" class="outline-4">
|
||||
<h4 id="orgf42d8d3"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org023f5d8" class="outline-4">
|
||||
<h4 id="org023f5d8"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6524c4" class="outline-4">
|
||||
<h4 id="orga6524c4"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org9a76e6e" class="outline-4">
|
||||
<h4 id="org9a76e6e"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org57915b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb65ad3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge21566f" class="outline-4">
|
||||
<h4 id="orge21566f"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org78ac8aa" class="outline-4">
|
||||
<h4 id="org78ac8aa"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc614a4" class="outline-4">
|
||||
<h4 id="orgfc614a4"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org51df610" class="outline-4">
|
||||
<h4 id="org51df610"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5f023e" class="outline-5">
|
||||
<h5 id="orge5f023e"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc9cb7b3" class="outline-5">
|
||||
<h5 id="orgc9cb7b3"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd931df3" class="outline-4">
|
||||
<h4 id="orgd931df3"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org3657dda" class="outline-4">
|
||||
<h4 id="org3657dda"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf455865" class="outline-4">
|
||||
<h4 id="orgf455865"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2af8f3d" class="outline-4">
|
||||
<h4 id="org2af8f3d"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5812,7 +5812,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org7c62b8a"><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="org5a0d6ba"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70ba46e" class="outline-4">
|
||||
<h4 id="org70ba46e"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgba23cc3" class="outline-4">
|
||||
<h4 id="orgba23cc3"><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-org30ca4b2" class="outline-4">
|
||||
<h4 id="org30ca4b2"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgbe0c614" class="outline-4">
|
||||
<h4 id="orgbe0c614"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge231170" class="outline-4">
|
||||
<h4 id="orge231170"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org579884d" class="outline-4">
|
||||
<h4 id="org579884d"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd34c5a2" class="outline-2">
|
||||
<h2 id="orgd34c5a2"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgab2496d" class="outline-2">
|
||||
<h2 id="orgab2496d"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgef5c668" class="outline-3">
|
||||
<h3 id="orgef5c668"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgaa8da36" class="outline-3">
|
||||
<h3 id="orgaa8da36"><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-org91320e7" class="outline-4">
|
||||
<h4 id="org91320e7"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1ecaa68" class="outline-4">
|
||||
<h4 id="org1ecaa68"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67fef60" class="outline-4">
|
||||
<h4 id="org67fef60"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org4ea435a" class="outline-4">
|
||||
<h4 id="org4ea435a"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgcbef5ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2733913" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f4db6a" class="outline-4">
|
||||
<h4 id="org1f4db6a"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org184a8b8" class="outline-4">
|
||||
<h4 id="org184a8b8"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org315db85" class="outline-4">
|
||||
<h4 id="org315db85"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6084f02" class="outline-4">
|
||||
<h4 id="org6084f02"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3fb9fa" class="outline-5">
|
||||
<h5 id="orgc3fb9fa"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgeed4306" class="outline-5">
|
||||
<h5 id="orgeed4306"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org138ea1f" class="outline-4">
|
||||
<h4 id="org138ea1f"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org58c1f11" class="outline-4">
|
||||
<h4 id="org58c1f11"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcc8d87" class="outline-4">
|
||||
<h4 id="orgdcc8d87"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb4afad7" class="outline-4">
|
||||
<h4 id="orgb4afad7"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8264,7 +8264,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org7c85206"><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="org13dbc67"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51b3daa" class="outline-4">
|
||||
<h4 id="org51b3daa"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org111be90" class="outline-4">
|
||||
<h4 id="org111be90"><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-orgcf344da" class="outline-4">
|
||||
<h4 id="orgcf344da"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8ca03e5" class="outline-4">
|
||||
<h4 id="org8ca03e5"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcc7301" class="outline-4">
|
||||
<h4 id="orgdcc7301"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgee02c95" class="outline-4">
|
||||
<h4 id="orgee02c95"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc9a6c82" class="outline-2">
|
||||
<h2 id="orgc9a6c82"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org082a807" class="outline-2">
|
||||
<h2 id="org082a807"><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-orgb474770" class="outline-3">
|
||||
<h3 id="orgb474770"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org7b0d683" class="outline-3">
|
||||
<h3 id="org7b0d683"><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-orga15b2f8" class="outline-4">
|
||||
<h4 id="orga15b2f8"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf0bd9d5" class="outline-4">
|
||||
<h4 id="orgf0bd9d5"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org084dcff" class="outline-4">
|
||||
<h4 id="org084dcff"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org53825f2" class="outline-4">
|
||||
<h4 id="org53825f2"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="orgcf1dc12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c26335" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d2ddc3" class="outline-4">
|
||||
<h4 id="org1d2ddc3"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb46b0db" class="outline-4">
|
||||
<h4 id="orgb46b0db"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabfc530" class="outline-4">
|
||||
<h4 id="orgabfc530"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgea63fa5" class="outline-4">
|
||||
<h4 id="orgea63fa5"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ee5f37" class="outline-5">
|
||||
<h5 id="org9ee5f37"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org19f3701" class="outline-5">
|
||||
<h5 id="org19f3701"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga49fd64" class="outline-4">
|
||||
<h4 id="orga49fd64"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgfdcabb7" class="outline-4">
|
||||
<h4 id="orgfdcabb7"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8850a3e" class="outline-4">
|
||||
<h4 id="org8850a3e"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org7984179" class="outline-4">
|
||||
<h4 id="org7984179"><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="org20c9679"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org0e96185"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21b6637" class="outline-4">
|
||||
<h4 id="org21b6637"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1506967" class="outline-4">
|
||||
<h4 id="org1506967"><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-orga5f01ea" class="outline-4">
|
||||
<h4 id="orga5f01ea"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org5de2742" class="outline-4">
|
||||
<h4 id="org5de2742"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6f29cb" class="outline-4">
|
||||
<h4 id="orgf6f29cb"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org3ddd06b" class="outline-4">
|
||||
<h4 id="org3ddd06b"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgb0c2475" class="outline-2">
|
||||
<h2 id="orgb0c2475"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgf4dd343" class="outline-2">
|
||||
<h2 id="orgf4dd343"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org4d53df7">1. CHBrClF</a>
|
||||
<li><a href="#orgefe5572">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org2761cf2">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7634545">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org7ddb4da">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga964962">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0f61392">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1197061">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4184018">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6695c89">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org258d141">2. N2</a>
|
||||
<li><a href="#org0fe71bf">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org345d4b3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org83b4c27">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org8983e88">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org1f2000e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5f853b3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org19dc9a0">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d53df7" class="outline-2">
|
||||
<h2 id="org4d53df7"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgefe5572" class="outline-2">
|
||||
<h2 id="orgefe5572"><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-org2761cf2" class="outline-3">
|
||||
<h3 id="org2761cf2"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0f61392" class="outline-3">
|
||||
<h3 id="org0f61392"><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-org7634545" class="outline-3">
|
||||
<h3 id="org7634545"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org1197061" class="outline-3">
|
||||
<h3 id="org1197061"><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-org7ddb4da" class="outline-3">
|
||||
<h3 id="org7ddb4da"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4184018" class="outline-3">
|
||||
<h3 id="org4184018"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga964962" class="outline-3">
|
||||
<h3 id="orga964962"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6695c89" class="outline-3">
|
||||
<h3 id="org6695c89"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org258d141" class="outline-2">
|
||||
<h2 id="org258d141"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org0fe71bf" class="outline-2">
|
||||
<h2 id="org0fe71bf"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org345d4b3" class="outline-3">
|
||||
<h3 id="org345d4b3"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1f2000e" class="outline-3">
|
||||
<h3 id="org1f2000e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83b4c27" class="outline-3">
|
||||
<h3 id="org83b4c27"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org5f853b3" class="outline-3">
|
||||
<h3 id="org5f853b3"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8983e88" class="outline-3">
|
||||
<h3 id="org8983e88"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org19dc9a0" class="outline-3">
|
||||
<h3 id="org19dc9a0"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org9c15b84">1. Local functions</a>
|
||||
<li><a href="#org96b0006">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5da7f7e">1.1. Open file</a></li>
|
||||
<li><a href="#org3e10bdd">1.2. Electron</a></li>
|
||||
<li><a href="#org26d8621">1.3. Nucleus</a>
|
||||
<li><a href="#org46d5eac">1.1. Open file</a></li>
|
||||
<li><a href="#org76f7b98">1.2. Electron</a></li>
|
||||
<li><a href="#orgb8ce9de">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org8eeb509">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga38c17c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2c1d79f">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org6cbbc9a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga54d0fd">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org271808a">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1612c55">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org01d1c6b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org9d24edb">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgc6ae6bd">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org420c0ba">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb8306bb">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4c32891">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orga74d77b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgaa7db8e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org325fe70">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org8ab4f90">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgbeb5c59">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbca785a">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8e70208">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge929b03">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb1f18dd">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org9101fc7">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3aed63c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbc7ef02">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf42f82c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org679a1af">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org607c82b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd91c463">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org67624ab">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgdc245e7">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org0065cd3">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgdb30ae6">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org45e38d4">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org6531b5a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgf925519">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org855950e">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgd95adb6">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org3add9e8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org50f8406">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org492a08e">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1861e62">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a77c9c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org6ce27e9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org66bd254">2. Read everything</a></li>
|
||||
<li><a href="#org5f78182">3. Test</a>
|
||||
<li><a href="#org93a6ecc">2. Read everything</a></li>
|
||||
<li><a href="#org3fbf0a7">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org98d4cbf">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org075de8f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org18faccb">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org0f38ece">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org609b0a8">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org6c1f1c6">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgfb1e796">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org28b7f9e">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-org9c15b84" class="outline-2">
|
||||
<h2 id="org9c15b84"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org96b0006" class="outline-2">
|
||||
<h2 id="org96b0006"><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-org5da7f7e" class="outline-3">
|
||||
<h3 id="org5da7f7e"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org46d5eac" class="outline-3">
|
||||
<h3 id="org46d5eac"><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-org3e10bdd" class="outline-3">
|
||||
<h3 id="org3e10bdd"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org76f7b98" class="outline-3">
|
||||
<h3 id="org76f7b98"><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-org26d8621" class="outline-3">
|
||||
<h3 id="org26d8621"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb8ce9de" class="outline-3">
|
||||
<h3 id="orgb8ce9de"><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-org8eeb509" class="outline-4">
|
||||
<h4 id="org8eeb509"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org6cbbc9a" class="outline-4">
|
||||
<h4 id="org6cbbc9a"><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-orga38c17c" class="outline-4">
|
||||
<h4 id="orga38c17c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orga54d0fd" class="outline-4">
|
||||
<h4 id="orga54d0fd"><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-org2c1d79f" class="outline-4">
|
||||
<h4 id="org2c1d79f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org271808a" class="outline-4">
|
||||
<h4 id="org271808a"><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-org1612c55" class="outline-3">
|
||||
<h3 id="org1612c55"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org01d1c6b" class="outline-3">
|
||||
<h3 id="org01d1c6b"><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-org9d24edb" class="outline-4">
|
||||
<h4 id="org9d24edb"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org9101fc7" class="outline-4">
|
||||
<h4 id="org9101fc7"><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-orgc6ae6bd" class="outline-4">
|
||||
<h4 id="orgc6ae6bd"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3aed63c" class="outline-4">
|
||||
<h4 id="org3aed63c"><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-org420c0ba" class="outline-4">
|
||||
<h4 id="org420c0ba"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgbc7ef02" class="outline-4">
|
||||
<h4 id="orgbc7ef02"><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-orgb8306bb" class="outline-4">
|
||||
<h4 id="orgb8306bb"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgf42f82c" class="outline-4">
|
||||
<h4 id="orgf42f82c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c32891" class="outline-4">
|
||||
<h4 id="org4c32891"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org679a1af" class="outline-4">
|
||||
<h4 id="org679a1af"><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-orga74d77b" class="outline-4">
|
||||
<h4 id="orga74d77b"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org607c82b" class="outline-4">
|
||||
<h4 id="org607c82b"><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-orgaa7db8e" class="outline-4">
|
||||
<h4 id="orgaa7db8e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgd91c463" class="outline-4">
|
||||
<h4 id="orgd91c463"><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-org325fe70" class="outline-4">
|
||||
<h4 id="org325fe70"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org67624ab" class="outline-4">
|
||||
<h4 id="org67624ab"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ab4f90" class="outline-4">
|
||||
<h4 id="org8ab4f90"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgdc245e7" class="outline-4">
|
||||
<h4 id="orgdc245e7"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeb5c59" class="outline-4">
|
||||
<h4 id="orgbeb5c59"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org0065cd3" class="outline-4">
|
||||
<h4 id="org0065cd3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbca785a" class="outline-4">
|
||||
<h4 id="orgbca785a"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgdb30ae6" class="outline-4">
|
||||
<h4 id="orgdb30ae6"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e70208" class="outline-4">
|
||||
<h4 id="org8e70208"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org45e38d4" class="outline-4">
|
||||
<h4 id="org45e38d4"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge929b03" class="outline-4">
|
||||
<h4 id="orge929b03"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org6531b5a" class="outline-4">
|
||||
<h4 id="org6531b5a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1f18dd" class="outline-4">
|
||||
<h4 id="orgb1f18dd"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgf925519" class="outline-4">
|
||||
<h4 id="orgf925519"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org855950e" class="outline-3">
|
||||
<h3 id="org855950e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd95adb6" class="outline-3">
|
||||
<h3 id="orgd95adb6"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3add9e8" class="outline-4">
|
||||
<h4 id="org3add9e8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org492a08e" class="outline-4">
|
||||
<h4 id="org492a08e"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50f8406" class="outline-4">
|
||||
<h4 id="org50f8406"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org1861e62" class="outline-4">
|
||||
<h4 id="org1861e62"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a77c9c" class="outline-3">
|
||||
<h3 id="org0a77c9c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org6ce27e9" class="outline-3">
|
||||
<h3 id="org6ce27e9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org66bd254" class="outline-2">
|
||||
<h2 id="org66bd254"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org93a6ecc" class="outline-2">
|
||||
<h2 id="org93a6ecc"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f78182" class="outline-2">
|
||||
<h2 id="org5f78182"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org3fbf0a7" class="outline-2">
|
||||
<h2 id="org3fbf0a7"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98d4cbf" class="outline-4">
|
||||
<h4 id="org98d4cbf"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org609b0a8" class="outline-4">
|
||||
<h4 id="org609b0a8"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org075de8f" class="outline-4">
|
||||
<h4 id="org075de8f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org6c1f1c6" class="outline-4">
|
||||
<h4 id="org6c1f1c6"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18faccb" class="outline-4">
|
||||
<h4 id="org18faccb"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgfb1e796" class="outline-4">
|
||||
<h4 id="orgfb1e796"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f38ece" class="outline-4">
|
||||
<h4 id="org0f38ece"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org28b7f9e" class="outline-4">
|
||||
<h4 id="org28b7f9e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<!-- 2024-12-14 Sat 02:37 -->
|
||||
<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="#org005abb0">1. Verificarlo probes</a>
|
||||
<li><a href="#org8cf4a46">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0fc7c6a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org629bc0b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf480ba0">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org36cc137">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2213be8">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3acd84c">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org5344e81">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd11d5e9">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org30f5999">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org16603a0">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="#org5b45bf8">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orged93e9f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org005abb0" class="outline-2">
|
||||
<h2 id="org005abb0"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org8cf4a46" class="outline-2">
|
||||
<h2 id="org8cf4a46"><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-org0fc7c6a" class="outline-3">
|
||||
<h3 id="org0fc7c6a"><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-org3acd84c" class="outline-3">
|
||||
<h3 id="org3acd84c"><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-org629bc0b" class="outline-3">
|
||||
<h3 id="org629bc0b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org5344e81" class="outline-3">
|
||||
<h3 id="org5344e81"><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-orgf480ba0" class="outline-3">
|
||||
<h3 id="orgf480ba0"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgd11d5e9" class="outline-3">
|
||||
<h3 id="orgd11d5e9"><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-org36cc137" class="outline-3">
|
||||
<h3 id="org36cc137"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org30f5999" class="outline-3">
|
||||
<h3 id="org30f5999"><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-org2213be8" class="outline-3">
|
||||
<h3 id="org2213be8"><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-org16603a0" class="outline-3">
|
||||
<h3 id="org16603a0"><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-org5b45bf8" class="outline-2">
|
||||
<h2 id="org5b45bf8"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orged93e9f" class="outline-2">
|
||||
<h2 id="orged93e9f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 02:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user