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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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<!-- 2024-12-13 Fri 23:54 -->
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<!-- 2024-12-14 Sat 00:26 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2024-12-13 Fri 23:54</p>
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||||
<p class="date">Created: 2024-12-14 Sat 00:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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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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<!-- 2024-12-13 Fri 23:54 -->
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||||
<!-- 2024-12-14 Sat 00:26 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#org4b9eb92">1. Installing QMCkl</a>
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||||
<li><a href="#orgef74d2e">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org6483956">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org7a2af55">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org053ace6">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org5b54fea">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="#org51764a6">2. Using QMCkl</a></li>
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||||
<li><a href="#org8d466dc">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgd873076">2. Using QMCkl</a></li>
|
||||
<li><a href="#org0e315a6">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org74e2b6d">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgbc541ca">3.2. Source code editing</a></li>
|
||||
<li><a href="#org7d4fa46">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org30a6b1c">3.4. Coding rules</a></li>
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<li><a href="#org1b976bd">3.5. Design of the library</a></li>
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<li><a href="#org3127954">3.6. Naming conventions</a></li>
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<li><a href="#org107355e">3.7. Application programming interface</a></li>
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<li><a href="#orgb1204ab">3.8. Global state</a></li>
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||||
<li><a href="#org19dfb0b">3.9. Headers</a></li>
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||||
<li><a href="#orgd5b2d53">3.10. Low-level functions</a></li>
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||||
<li><a href="#org97bf22a">3.11. High-level functions</a></li>
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||||
<li><a href="#orge19f9da">3.12. Numerical precision</a></li>
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||||
<li><a href="#org8aadfcc">3.13. Algorithms</a></li>
|
||||
<li><a href="#org0551f09">3.1. Literate programming</a></li>
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||||
<li><a href="#org410c4f4">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd2f178c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orga3b09f7">3.4. Coding rules</a></li>
|
||||
<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>
|
||||
<li><a href="#orgdd09438">3.8. Global state</a></li>
|
||||
<li><a href="#org82ac0ce">3.9. Headers</a></li>
|
||||
<li><a href="#orgcc1423f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf26d1cc">3.11. High-level functions</a></li>
|
||||
<li><a href="#org0617b1b">3.12. Numerical precision</a></li>
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||||
<li><a href="#org61d4b6a">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-org4b9eb92" class="outline-2">
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||||
<h2 id="org4b9eb92"><span class="section-number-2">1</span> Installing QMCkl</h2>
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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>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org6483956" class="outline-3">
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||||
<h3 id="org6483956"><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-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 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-org7a2af55" class="outline-3">
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||||
<h3 id="org7a2af55"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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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 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-org51764a6" class="outline-2">
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<h2 id="org51764a6"><span class="section-number-2">2</span> Using QMCkl</h2>
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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 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-org8d466dc" class="outline-2">
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||||
<h2 id="org8d466dc"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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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 class="outline-text-2" id="text-3">
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||||
</div>
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||||
<div id="outline-container-org74e2b6d" class="outline-3">
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<h3 id="org74e2b6d"><span class="section-number-3">3.1</span> Literate programming</h3>
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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 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-orgbc541ca" class="outline-3">
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<h3 id="orgbc541ca"><span class="section-number-3">3.2</span> Source code editing</h3>
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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 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-org7d4fa46" class="outline-3">
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<h3 id="org7d4fa46"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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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 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-org30a6b1c" class="outline-3">
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||||
<h3 id="org30a6b1c"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orga3b09f7" class="outline-3">
|
||||
<h3 id="orga3b09f7"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
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-org1b976bd" class="outline-3">
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||||
<h3 id="org1b976bd"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org25cf508" class="outline-3">
|
||||
<h3 id="org25cf508"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
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||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org3127954" class="outline-3">
|
||||
<h3 id="org3127954"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orged95e44" class="outline-3">
|
||||
<h3 id="orged95e44"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org107355e" class="outline-3">
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||||
<h3 id="org107355e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orga3deb14" class="outline-3">
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||||
<h3 id="orga3deb14"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orgb1204ab" class="outline-3">
|
||||
<h3 id="orgb1204ab"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<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>
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||||
<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="orgc24dba3">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb23c0ae">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
<div id="outline-container-org19dfb0b" class="outline-3">
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||||
<h3 id="org19dfb0b"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org82ac0ce" class="outline-3">
|
||||
<h3 id="org82ac0ce"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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||||
<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-orgd5b2d53" class="outline-3">
|
||||
<h3 id="orgd5b2d53"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgcc1423f" class="outline-3">
|
||||
<h3 id="orgcc1423f"><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="#orgc24dba3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb23c0ae"><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-org97bf22a" class="outline-3">
|
||||
<h3 id="org97bf22a"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf26d1cc" class="outline-3">
|
||||
<h3 id="orgf26d1cc"><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-orge19f9da" class="outline-3">
|
||||
<h3 id="orge19f9da"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org0617b1b" class="outline-3">
|
||||
<h3 id="org0617b1b"><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="#orgc24dba3"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb23c0ae"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aadfcc" class="outline-3">
|
||||
<h3 id="org8aadfcc"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org61d4b6a" class="outline-3">
|
||||
<h3 id="org61d4b6a"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#orgaebd986">1. Introduction</a></li>
|
||||
<li><a href="#org3a37e9b">2. Context</a>
|
||||
<li><a href="#org6e1bbc8">1. Introduction</a></li>
|
||||
<li><a href="#orgf7e46ce">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgef05dc5">2.1. Constant data</a>
|
||||
<li><a href="#orgd778b9b">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org7fd514d">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orge5ec23c">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgaaaeb71">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org209b38d">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org6f929fa">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga19fbc5">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d2b028">2.1.2. Access functions</a>
|
||||
<li><a href="#org04d3922">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd617c65">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org50cb5be">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orga9fe1ed">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4395150">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb17c4b">2.2. Computed data</a>
|
||||
<li><a href="#org1869527">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orge7259e4">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8e014f6">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org67c57d3">2.2.3. Access functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f65d42">3. Radial part</a>
|
||||
<li><a href="#orgd9676e6">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga6298ab">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga670d4b">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc303491">3.3. Computation of shells</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org941e16c">4. Polynomial part</a>
|
||||
<li><a href="#orge284617">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7554d5">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org628b518">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21abe63">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org7816e8f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org3e7453d">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org137a714">5.2. Values only</a>
|
||||
<li><a href="#org1c1ee26">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org3e271f9">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org37af07a">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgeb08511">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5995987">5.2.3. Interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1269f0a">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orga54cfcb">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org66d37aa">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgf82e754">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgae180ca">5.3.3. Interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaebd986" class="outline-2">
|
||||
<h2 id="orgaebd986"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6e1bbc8" class="outline-2">
|
||||
<h2 id="org6e1bbc8"><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-org3a37e9b" class="outline-2">
|
||||
<h2 id="org3a37e9b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf7e46ce" class="outline-2">
|
||||
<h2 id="orgf7e46ce"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgef05dc5" class="outline-3">
|
||||
<h3 id="orgef05dc5"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd778b9b" class="outline-3">
|
||||
<h3 id="orgd778b9b"><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="orga40d793" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb3f17a" 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="orgceddd3b"><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="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>,
|
||||
<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="orgb7c99c7"><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="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>,
|
||||
<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-org7fd514d" class="outline-4">
|
||||
<h4 id="org7fd514d"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orge5ec23c" class="outline-4">
|
||||
<h4 id="orge5ec23c"><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="#org3a37e9b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf7e46ce">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaaeb71" class="outline-5">
|
||||
<h5 id="orgaaaeb71"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<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 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-org209b38d" class="outline-5">
|
||||
<h5 id="org209b38d"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<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 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-org3d2b028" class="outline-4">
|
||||
<h4 id="org3d2b028"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org04d3922" class="outline-4">
|
||||
<h4 id="org04d3922"><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="#org3a37e9b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf7e46ce">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd617c65" class="outline-5">
|
||||
<h5 id="orgd617c65"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<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 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-org50cb5be" class="outline-5">
|
||||
<h5 id="org50cb5be"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<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 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-orgeb17c4b" class="outline-3">
|
||||
<h3 id="orgeb17c4b"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org1869527" class="outline-3">
|
||||
<h3 id="org1869527"><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-orge7259e4" class="outline-4">
|
||||
<h4 id="orge7259e4"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org4d108ba" class="outline-4">
|
||||
<h4 id="org4d108ba"><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-org8e014f6" class="outline-4">
|
||||
<h4 id="org8e014f6"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<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 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-org67c57d3" class="outline-4">
|
||||
<h4 id="org67c57d3"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgd797175" class="outline-4">
|
||||
<h4 id="orgd797175"><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="#orga670d4b">3.2</a>.
|
||||
See section <a href="#org695c29d">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orga670d4b">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgc303491">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org68af8d5">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgc303491">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="#org21abe63">5</a>.
|
||||
See section <a href="#org7816e8f">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="#org21abe63">5</a>.
|
||||
the current coordinates. See section <a href="#org7816e8f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f65d42" class="outline-2">
|
||||
<h2 id="org5f65d42"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgd9676e6" class="outline-2">
|
||||
<h2 id="orgd9676e6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga6298ab" class="outline-3">
|
||||
<h3 id="orga6298ab"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<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 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-orga670d4b" class="outline-3">
|
||||
<h3 id="orga670d4b"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org695c29d" class="outline-3">
|
||||
<h3 id="org695c29d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org9643079" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbaf719" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc303491" class="outline-3">
|
||||
<h3 id="orgc303491"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org68af8d5" class="outline-3">
|
||||
<h3 id="org68af8d5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7041491" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08028b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org941e16c" class="outline-2">
|
||||
<h2 id="org941e16c"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge284617" class="outline-2">
|
||||
<h2 id="orge284617"><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-orgc7554d5" class="outline-3">
|
||||
<h3 id="orgc7554d5"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<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 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="org5a3c541" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82f7cbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org628b518" class="outline-3">
|
||||
<h3 id="org628b518"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<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 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="org528ab06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a1fe7e" 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-org21abe63" class="outline-2">
|
||||
<h2 id="org21abe63"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<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 class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org3e7453d" class="outline-3">
|
||||
<h3 id="org3e7453d"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<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 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-org137a714" class="outline-3">
|
||||
<h3 id="org137a714"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org3e271f9" class="outline-3">
|
||||
<h3 id="org3e271f9"><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-org37af07a" class="outline-4">
|
||||
<h4 id="org37af07a"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org2806f5d" class="outline-4">
|
||||
<h4 id="org2806f5d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org571dba2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35f9eeb" 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-orgeb08511" class="outline-4">
|
||||
<h4 id="orgeb08511"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3f9e4b8" class="outline-4">
|
||||
<h4 id="org3f9e4b8"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgdc2ba35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc078ffd" 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-org5995987" class="outline-4">
|
||||
<h4 id="org5995987"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org5300c5a" class="outline-4">
|
||||
<h4 id="org5300c5a"><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-org1269f0a" class="outline-3">
|
||||
<h3 id="org1269f0a"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orga54cfcb" class="outline-3">
|
||||
<h3 id="orga54cfcb"><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-org66d37aa" class="outline-4">
|
||||
<h4 id="org66d37aa"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgdd1c69b" class="outline-4">
|
||||
<h4 id="orgdd1c69b"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org5719f12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc917a4" 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-orgf82e754" class="outline-4">
|
||||
<h4 id="orgf82e754"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orge9a037f" class="outline-4">
|
||||
<h4 id="orge9a037f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgede7412" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef667b5" 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-orgae180ca" class="outline-4">
|
||||
<h4 id="orgae180ca"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf50c17d" class="outline-4">
|
||||
<h4 id="orgf50c17d"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#org4d5c052">-</a></li>
|
||||
<li><a href="#orga1302e5">1. Data types</a>
|
||||
<li><a href="#org5b293f7">-</a></li>
|
||||
<li><a href="#org58f20bc">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org04d6e95">1.1. Vector</a></li>
|
||||
<li><a href="#org7f9326c">1.2. Matrix</a></li>
|
||||
<li><a href="#org054eadd">1.3. Tensor</a></li>
|
||||
<li><a href="#orgcaa2099">1.4. Reshaping</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org2c024dd">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org38571df">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9d55e88">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgba006da">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6e889a1">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf5129ee">1.4.6. Tensor -> Matrix</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65dda24">1.5. Access macros</a></li>
|
||||
<li><a href="#org335c9fb">1.6. Set all elements</a>
|
||||
<li><a href="#orgc66a9ea">1.5. Access macros</a></li>
|
||||
<li><a href="#org59d4e3a">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgda309d0">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd00953c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org1d90b52">1.6.3. Tensor</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd8cd5f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org5752d38">1.8. Allocate and copy to <code>double*</code></a></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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb99078">2. Matrix operations</a>
|
||||
<li><a href="#orgf84485f">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0d52ccf">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb50e05d">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org1b36df1">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org731c493">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org97b1884">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#orgc4d439a">2.5.1. C interface</a></li>
|
||||
<li><a href="#org5d67ab7">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56570cd">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgca08c0b">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebdb594">3. Utilities</a></li>
|
||||
<li><a href="#org586f5a5">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d5c052" class="outline-2">
|
||||
<h2 id="org4d5c052">-</h2>
|
||||
<div class="outline-text-2" id="text-org4d5c052">
|
||||
<div id="outline-container-org5b293f7" class="outline-2">
|
||||
<h2 id="org5b293f7">-</h2>
|
||||
<div class="outline-text-2" id="text-org5b293f7">
|
||||
<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-orga1302e5" class="outline-2">
|
||||
<h2 id="orga1302e5"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org58f20bc" class="outline-2">
|
||||
<h2 id="org58f20bc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org04d6e95" class="outline-3">
|
||||
<h3 id="org04d6e95"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org6d5a5a8" class="outline-3">
|
||||
<h3 id="org6d5a5a8"><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-org7f9326c" class="outline-3">
|
||||
<h3 id="org7f9326c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org38cb04e" class="outline-3">
|
||||
<h3 id="org38cb04e"><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-org054eadd" class="outline-3">
|
||||
<h3 id="org054eadd"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org232c89e" class="outline-3">
|
||||
<h3 id="org232c89e"><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-orgcaa2099" class="outline-3">
|
||||
<h3 id="orgcaa2099"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org191cf48" class="outline-3">
|
||||
<h3 id="org191cf48"><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-org2c024dd" class="outline-4">
|
||||
<h4 id="org2c024dd"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgb0a59bc" class="outline-4">
|
||||
<h4 id="orgb0a59bc"><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-org38571df" class="outline-4">
|
||||
<h4 id="org38571df"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org5c660f2" class="outline-4">
|
||||
<h4 id="org5c660f2"><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-org9d55e88" class="outline-4">
|
||||
<h4 id="org9d55e88"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgbb36f41" class="outline-4">
|
||||
<h4 id="orgbb36f41"><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-orgba006da" class="outline-4">
|
||||
<h4 id="orgba006da"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgf7aa9ef" class="outline-4">
|
||||
<h4 id="orgf7aa9ef"><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-org6e889a1" class="outline-4">
|
||||
<h4 id="org6e889a1"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org3945bfc" class="outline-4">
|
||||
<h4 id="org3945bfc"><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-orgf5129ee" class="outline-4">
|
||||
<h4 id="orgf5129ee"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org5b2a544" class="outline-4">
|
||||
<h4 id="org5b2a544"><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-org65dda24" class="outline-3">
|
||||
<h3 id="org65dda24"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgc66a9ea" class="outline-3">
|
||||
<h3 id="orgc66a9ea"><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-org335c9fb" class="outline-3">
|
||||
<h3 id="org335c9fb"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org59d4e3a" class="outline-3">
|
||||
<h3 id="org59d4e3a"><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-orgda309d0" class="outline-4">
|
||||
<h4 id="orgda309d0"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgc26e5cb" class="outline-4">
|
||||
<h4 id="orgc26e5cb"><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-orgd00953c" class="outline-4">
|
||||
<h4 id="orgd00953c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgbd93e5c" class="outline-4">
|
||||
<h4 id="orgbd93e5c"><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-org1d90b52" class="outline-4">
|
||||
<h4 id="org1d90b52"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgff2b04f" class="outline-4">
|
||||
<h4 id="orgff2b04f"><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-orgdd8cd5f" class="outline-3">
|
||||
<h3 id="orgdd8cd5f"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<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 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-org5752d38" class="outline-3">
|
||||
<h3 id="org5752d38"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<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 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-orgeb99078" class="outline-2">
|
||||
<h2 id="orgeb99078"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgf84485f" class="outline-2">
|
||||
<h2 id="orgf84485f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0d52ccf" class="outline-3">
|
||||
<h3 id="org0d52ccf"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<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 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="orgff650ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1415f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb50e05d" class="outline-3">
|
||||
<h3 id="orgb50e05d"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<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 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="org5a7869a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e0588d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b36df1" class="outline-3">
|
||||
<h3 id="org1b36df1"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<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 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="org4ac5d64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c3d358" 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-org731c493" class="outline-3">
|
||||
<h3 id="org731c493"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<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 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="org28bece1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a4b104" 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-org97b1884" class="outline-3">
|
||||
<h3 id="org97b1884"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<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 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="orgaf2dd55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdaea222" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4d439a" class="outline-4">
|
||||
<h4 id="orgc4d439a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org5d67ab7" class="outline-4">
|
||||
<h4 id="org5d67ab7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56570cd" class="outline-3">
|
||||
<h3 id="org56570cd"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<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 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-orgebdb594" class="outline-2">
|
||||
<h2 id="orgebdb594"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org586f5a5" class="outline-2">
|
||||
<h2 id="org586f5a5"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#org0a0f5bd">1. Context handling</a>
|
||||
<li><a href="#org422b966">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orga0f15df">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe548ac">1.2. Creation</a></li>
|
||||
<li><a href="#org4ec6cdc">1.3. Locking</a></li>
|
||||
<li><a href="#org003e18b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6df43b0">1.5. Destroy</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a0f5bd" class="outline-2">
|
||||
<h2 id="org0a0f5bd"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org422b966" class="outline-2">
|
||||
<h2 id="org422b966"><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="orgb2b04e9"><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="org22b5677"><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-orga0f15df" class="outline-3">
|
||||
<h3 id="orga0f15df"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcf67304" class="outline-3">
|
||||
<h3 id="orgcf67304"><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="#orgfe548ac"><code>qmckl_context_create</code></a> <a href="#org6df43b0"><code>qmckl_context_destroy</code></a> and <a href="#org003e18b"><code>qmckl_context_copy</code></a>
|
||||
<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>
|
||||
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-orgfe548ac" class="outline-3">
|
||||
<h3 id="orgfe548ac"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgddeeba9" class="outline-3">
|
||||
<h3 id="orgddeeba9"><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-org4ec6cdc" class="outline-3">
|
||||
<h3 id="org4ec6cdc"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org8856eef" class="outline-3">
|
||||
<h3 id="org8856eef"><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-org003e18b" class="outline-3">
|
||||
<h3 id="org003e18b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<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 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-org6df43b0" class="outline-3">
|
||||
<h3 id="org6df43b0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org6d49f1a" class="outline-3">
|
||||
<h3 id="org6d49f1a"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#orgc36704e">1. Context</a>
|
||||
<li><a href="#orgdb455d1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1c5726">1.1. Data structure</a></li>
|
||||
<li><a href="#org266b449">1.2. Access functions</a></li>
|
||||
<li><a href="#org4797b37">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge6b626f">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org6d05abe">1.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30f1969">2. Computation</a>
|
||||
<li><a href="#org4b68843">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfce8ce0">2.1. Determinant matrix</a>
|
||||
<li><a href="#org965ead7">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org7174da0">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfdde393">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf8cb644">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga12540a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5053c6f">2.1.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05e8e5b">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org8202060">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9c19442">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfd444a3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb8036eb">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org4a7e1e0">2.2.4. Compute beta</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc36704e" class="outline-2">
|
||||
<h2 id="orgc36704e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdb455d1" class="outline-2">
|
||||
<h2 id="orgdb455d1"><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-orgf1c5726" class="outline-3">
|
||||
<h3 id="orgf1c5726"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9563786" class="outline-3">
|
||||
<h3 id="org9563786"><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-org266b449" class="outline-3">
|
||||
<h3 id="org266b449"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org502d219" class="outline-3">
|
||||
<h3 id="org502d219"><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-org4797b37" class="outline-3">
|
||||
<h3 id="org4797b37"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf199c91" class="outline-3">
|
||||
<h3 id="orgf199c91"><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-orge6b626f" class="outline-3">
|
||||
<h3 id="orge6b626f"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org0fda6e9" class="outline-3">
|
||||
<h3 id="org0fda6e9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org6d05abe" class="outline-3">
|
||||
<h3 id="org6d05abe"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga8457ba" class="outline-3">
|
||||
<h3 id="orga8457ba"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org30f1969" class="outline-2">
|
||||
<h2 id="org30f1969"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4b68843" class="outline-2">
|
||||
<h2 id="org4b68843"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfce8ce0" class="outline-3">
|
||||
<h3 id="orgfce8ce0"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org965ead7" class="outline-3">
|
||||
<h3 id="org965ead7"><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-org7174da0" class="outline-4">
|
||||
<h4 id="org7174da0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org13aa7dd" class="outline-4">
|
||||
<h4 id="org13aa7dd"><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-orgfdde393" class="outline-4">
|
||||
<h4 id="orgfdde393"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdfae08b" class="outline-4">
|
||||
<h4 id="orgdfae08b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8cb644" class="outline-4">
|
||||
<h4 id="orgf8cb644"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org1ff0061" class="outline-4">
|
||||
<h4 id="org1ff0061"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgcba6f6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8df0c99" 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-orga12540a" class="outline-4">
|
||||
<h4 id="orga12540a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org26cffde" class="outline-4">
|
||||
<h4 id="org26cffde"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org1db0e70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77b28ab" 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-org5053c6f" class="outline-4">
|
||||
<h4 id="org5053c6f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org55ecbd9" class="outline-4">
|
||||
<h4 id="org55ecbd9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05e8e5b" class="outline-3">
|
||||
<h3 id="org05e8e5b"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c19442" class="outline-4">
|
||||
<h4 id="org9c19442"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2ae0c97" class="outline-4">
|
||||
<h4 id="org2ae0c97"><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-orgfd444a3" class="outline-4">
|
||||
<h4 id="orgfd444a3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org00b9c17" class="outline-4">
|
||||
<h4 id="org00b9c17"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8036eb" class="outline-4">
|
||||
<h4 id="orgb8036eb"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge9d29f2" class="outline-4">
|
||||
<h4 id="orge9d29f2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org14cd41c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc65efdb" 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-org4a7e1e0" class="outline-4">
|
||||
<h4 id="org4a7e1e0"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2ce7a76" class="outline-4">
|
||||
<h4 id="org2ce7a76"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org6f02ad9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd62c5cb" 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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#org87dc156">1. Squared distance</a>
|
||||
<li><a href="#org6bed4c6">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc406e9c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org50f6438">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8e71e6d">1.1.1. Performance</a></li>
|
||||
<li><a href="#org7e5a852">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ec2bb3">2. Distance</a>
|
||||
<li><a href="#orgd8dc26e">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9e822d0">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgb0fbd5d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org06c90fd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org074ce62">2.1.2. C header</a></li>
|
||||
<li><a href="#org616f45c">2.1.3. Source</a></li>
|
||||
<li><a href="#org2759852">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5217079">3. Rescaled Distance</a>
|
||||
<li><a href="#org2375607">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga21df6d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4cfe52b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org48d80ac">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8d6c18f">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc94082e">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd6c2e36">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9fd14fe">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgcb9460a">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org25f8a9b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org4456d27">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87dc156" class="outline-2">
|
||||
<h2 id="org87dc156"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org6bed4c6" class="outline-2">
|
||||
<h2 id="org6bed4c6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc406e9c" class="outline-3">
|
||||
<h3 id="orgc406e9c"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<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 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="org65078f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1339906" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e71e6d" class="outline-4">
|
||||
<h4 id="org8e71e6d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org7e5a852" class="outline-4">
|
||||
<h4 id="org7e5a852"><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-org1ec2bb3" class="outline-2">
|
||||
<h2 id="org1ec2bb3"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgd8dc26e" class="outline-2">
|
||||
<h2 id="orgd8dc26e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9e822d0" class="outline-3">
|
||||
<h3 id="org9e822d0"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<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 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="org85aac04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org534d685" 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-org06c90fd" class="outline-4">
|
||||
<h4 id="org06c90fd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6a2ed5a" class="outline-4">
|
||||
<h4 id="org6a2ed5a"><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-org074ce62" class="outline-4">
|
||||
<h4 id="org074ce62"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6cee0fc" class="outline-4">
|
||||
<h4 id="org6cee0fc"><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-org616f45c" class="outline-4">
|
||||
<h4 id="org616f45c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf58ef63" class="outline-4">
|
||||
<h4 id="orgf58ef63"><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-org2759852" class="outline-4">
|
||||
<h4 id="org2759852"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6f60827" class="outline-4">
|
||||
<h4 id="org6f60827"><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-org5217079" class="outline-2">
|
||||
<h2 id="org5217079"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2375607" class="outline-2">
|
||||
<h2 id="org2375607"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga21df6d" class="outline-3">
|
||||
<h3 id="orga21df6d"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<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 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="org37c6931" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org346e999" 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-org48d80ac" class="outline-4">
|
||||
<h4 id="org48d80ac"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6220dd4" class="outline-4">
|
||||
<h4 id="org6220dd4"><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-org8d6c18f" class="outline-4">
|
||||
<h4 id="org8d6c18f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1deb7d2" class="outline-4">
|
||||
<h4 id="org1deb7d2"><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-orgc94082e" class="outline-4">
|
||||
<h4 id="orgc94082e"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org756c494" class="outline-4">
|
||||
<h4 id="org756c494"><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-orgd6c2e36" class="outline-4">
|
||||
<h4 id="orgd6c2e36"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga536df3" class="outline-4">
|
||||
<h4 id="orga536df3"><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-org9fd14fe" class="outline-2">
|
||||
<h2 id="org9fd14fe"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgcb9460a" class="outline-2">
|
||||
<h2 id="orgcb9460a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org25f8a9b" class="outline-3">
|
||||
<h3 id="org25f8a9b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<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 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="orgc9a0e8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga61ff0c" 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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#org0ac2c8f">1. Context</a>
|
||||
<li><a href="#orgbff8d00">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0812ca1">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ea57d9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7091826">1.3. Access functions</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org5541ac4">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb791614">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc28897f">1.3.3. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge087229">1.4. Test</a></li>
|
||||
<li><a href="#orgb1f9d47">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee2c49e">2. Computation</a>
|
||||
<li><a href="#org86ecba2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9202941">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org0edce3f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4ef3bc">2.1.1. Get</a></li>
|
||||
<li><a href="#org392c4f6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge2693d6">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38db241">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org7c0c880">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org616d2f8">2.2.1. Get</a></li>
|
||||
<li><a href="#org159908a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdd9f382">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc42b9c6">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgff107da">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5695cca">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc7ed94f">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfbc3fd7">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf231067">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orge0a65ef">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeabb2b">2.4.1. Get</a></li>
|
||||
<li><a href="#org8378edf">2.4.2. Compute</a></li>
|
||||
<li><a href="#org78ce808">2.4.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d3f5f4">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org9d38839">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ac2c8f" class="outline-2">
|
||||
<h2 id="org0ac2c8f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbff8d00" class="outline-2">
|
||||
<h2 id="orgbff8d00"><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-org0812ca1" class="outline-3">
|
||||
<h3 id="org0812ca1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc9dee59" class="outline-3">
|
||||
<h3 id="orgc9dee59"><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-org6ea57d9" class="outline-3">
|
||||
<h3 id="org6ea57d9"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org791dbcc" class="outline-3">
|
||||
<h3 id="org791dbcc"><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-org7091826" class="outline-3">
|
||||
<h3 id="org7091826"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgb043b91" class="outline-3">
|
||||
<h3 id="orgb043b91"><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-org5541ac4" class="outline-4">
|
||||
<h4 id="org5541ac4"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<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>
|
||||
|
||||
<div id="outline-container-orgb791614" class="outline-4">
|
||||
<h4 id="orgb791614"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<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 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-orgc28897f" class="outline-4">
|
||||
<h4 id="orgc28897f"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org9e7ccf7" class="outline-4">
|
||||
<h4 id="org9e7ccf7"><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-orge087229" class="outline-3">
|
||||
<h3 id="orge087229"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb1f9d47" class="outline-3">
|
||||
<h3 id="orgb1f9d47"><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-orgee2c49e" class="outline-2">
|
||||
<h2 id="orgee2c49e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org86ecba2" class="outline-2">
|
||||
<h2 id="org86ecba2"><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-org9202941" class="outline-3">
|
||||
<h3 id="org9202941"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org0edce3f" class="outline-3">
|
||||
<h3 id="org0edce3f"><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-orgb4ef3bc" class="outline-4">
|
||||
<h4 id="orgb4ef3bc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb0cfd8f" class="outline-4">
|
||||
<h4 id="orgb0cfd8f"><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-org392c4f6" class="outline-4">
|
||||
<h4 id="org392c4f6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org94c1481" class="outline-4">
|
||||
<h4 id="org94c1481"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org46ee529" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca03792" 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-orge2693d6" class="outline-4">
|
||||
<h4 id="orge2693d6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orga235e12" class="outline-4">
|
||||
<h4 id="orga235e12"><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-org38db241" class="outline-3">
|
||||
<h3 id="org38db241"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org7c0c880" class="outline-3">
|
||||
<h3 id="org7c0c880"><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-org616d2f8" class="outline-4">
|
||||
<h4 id="org616d2f8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org795da9c" class="outline-4">
|
||||
<h4 id="org795da9c"><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-org159908a" class="outline-4">
|
||||
<h4 id="org159908a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org57ea70f" class="outline-4">
|
||||
<h4 id="org57ea70f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org889678f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga946317" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd9f382" class="outline-4">
|
||||
<h4 id="orgdd9f382"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org316302b" class="outline-4">
|
||||
<h4 id="org316302b"><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-orgc42b9c6" class="outline-3">
|
||||
<h3 id="orgc42b9c6"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgff107da" class="outline-3">
|
||||
<h3 id="orgff107da"><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-org5695cca" class="outline-4">
|
||||
<h4 id="org5695cca"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgee40011" class="outline-4">
|
||||
<h4 id="orgee40011"><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-orgc7ed94f" class="outline-4">
|
||||
<h4 id="orgc7ed94f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org337d541" class="outline-4">
|
||||
<h4 id="org337d541"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8c8e583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4d2b9ac" 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-orgfbc3fd7" class="outline-4">
|
||||
<h4 id="orgfbc3fd7"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org8c9d8a5" class="outline-4">
|
||||
<h4 id="org8c9d8a5"><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-orgf231067" class="outline-3">
|
||||
<h3 id="orgf231067"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orge0a65ef" class="outline-3">
|
||||
<h3 id="orge0a65ef"><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-orgbeabb2b" class="outline-4">
|
||||
<h4 id="orgbeabb2b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc776861" class="outline-4">
|
||||
<h4 id="orgc776861"><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-org8378edf" class="outline-4">
|
||||
<h4 id="org8378edf"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org8de02be" class="outline-4">
|
||||
<h4 id="org8de02be"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org4d41e2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3e4417" 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-org78ce808" class="outline-4">
|
||||
<h4 id="org78ce808"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0554f96" class="outline-4">
|
||||
<h4 id="org0554f96"><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-org0d3f5f4" class="outline-3">
|
||||
<h3 id="org0d3f5f4"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org9d38839" class="outline-3">
|
||||
<h3 id="org9d38839"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#org12e6a0c">-</a></li>
|
||||
<li><a href="#org42caf8d">1. Decoding errors</a></li>
|
||||
<li><a href="#orgaa28f7d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcdf5afe">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org57e0c38">4. Get the error</a></li>
|
||||
<li><a href="#org8f3543c">5. Failing</a></li>
|
||||
<li><a href="#org0e0f4a8">6. Last error</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org0105633">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org1a4d455">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d6ecbc">7. Helper functions for debugging</a>
|
||||
<li><a href="#org42bcf49">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org5691ae7">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgdb7a9cc">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12e6a0c" class="outline-2">
|
||||
<h2 id="org12e6a0c">-</h2>
|
||||
<div class="outline-text-2" id="text-org12e6a0c">
|
||||
<div id="outline-container-org2ae2288" class="outline-2">
|
||||
<h2 id="org2ae2288">-</h2>
|
||||
<div class="outline-text-2" id="text-org2ae2288">
|
||||
<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="org7c022d4"><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="org28ad30d"><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="orgf155683" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd9099e" 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-org42caf8d" class="outline-2">
|
||||
<h2 id="org42caf8d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org129d1ef" class="outline-2">
|
||||
<h2 id="org129d1ef"><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-orgaa28f7d" class="outline-2">
|
||||
<h2 id="orgaa28f7d"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgce4da14" class="outline-2">
|
||||
<h2 id="orgce4da14"><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-orgcdf5afe" class="outline-2">
|
||||
<h2 id="orgcdf5afe"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<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 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-org57e0c38" class="outline-2">
|
||||
<h2 id="org57e0c38"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orge20820a" class="outline-2">
|
||||
<h2 id="orge20820a"><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-org8f3543c" class="outline-2">
|
||||
<h2 id="org8f3543c"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org5a4b0d8" class="outline-2">
|
||||
<h2 id="org5a4b0d8"><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-org0e0f4a8" class="outline-2">
|
||||
<h2 id="org0e0f4a8"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgcb1d487" class="outline-2">
|
||||
<h2 id="orgcb1d487"><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-org0105633" class="outline-3">
|
||||
<h3 id="org0105633"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org1a4d455" class="outline-3">
|
||||
<h3 id="org1a4d455"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d6ecbc" class="outline-2">
|
||||
<h2 id="org2d6ecbc"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org42bcf49" class="outline-2">
|
||||
<h2 id="org42bcf49"><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-org5691ae7" class="outline-3">
|
||||
<h3 id="org5691ae7"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgdb7a9cc" class="outline-3">
|
||||
<h3 id="orgdb7a9cc"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#orgd2f3cda">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org7f68b0d">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org5b99e86">1.1. Python</a></li>
|
||||
<li><a href="#orgdb88e5c">1.2. C</a></li>
|
||||
<li><a href="#orgde21209">1.3. Fortran</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfe7878">2. Fortran</a>
|
||||
<li><a href="#org8f57567">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgac03292">2.1. Checking errors</a></li>
|
||||
<li><a href="#org163e39e">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2f3cda" class="outline-2">
|
||||
<h2 id="orgd2f3cda"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<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 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-org5b99e86" class="outline-3">
|
||||
<h3 id="org5b99e86"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orga5103c6" class="outline-3">
|
||||
<h3 id="orga5103c6"><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-orgdb88e5c" class="outline-3">
|
||||
<h3 id="orgdb88e5c"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org2841d87" class="outline-3">
|
||||
<h3 id="org2841d87"><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-orgde21209" class="outline-3">
|
||||
<h3 id="orgde21209"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org3b53bb5" class="outline-3">
|
||||
<h3 id="org3b53bb5"><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-orgbfe7878" class="outline-2">
|
||||
<h2 id="orgbfe7878"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org8f57567" class="outline-2">
|
||||
<h2 id="org8f57567"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgac03292" class="outline-3">
|
||||
<h3 id="orgac03292"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org1446f90" class="outline-3">
|
||||
<h3 id="org1446f90"><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="orgf2ac875"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org36e3e87"><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-org163e39e" class="outline-3">
|
||||
<h3 id="org163e39e"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<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 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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#orgf90df1b">1. Context</a>
|
||||
<li><a href="#org782bca6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf150aec">1.1. Data structure</a></li>
|
||||
<li><a href="#orga12ec58">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd609f82">1.1. Data structure</a></li>
|
||||
<li><a href="#org1a8d7e0">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7e8ec3">2. Computation</a>
|
||||
<li><a href="#orgbb1b3cc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8ab6ed7">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgf71981d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org45c0319">2.1.1. Get</a></li>
|
||||
<li><a href="#org18e5680">2.1.2. Provide</a></li>
|
||||
<li><a href="#org11f5338">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org58105d6">2.1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ebe132">2.2. Potential energy</a>
|
||||
<li><a href="#org936aadb">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orged33654">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbe7bd7b">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbd1bba1">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9352cd6">2.2.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cece98">2.3. Local energy</a>
|
||||
<li><a href="#org972601f">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3618e68">2.3.1. Get</a></li>
|
||||
<li><a href="#org9da71da">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgdbcfb44">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org2aa90cb">2.3.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85881e9">2.4. Drift vector</a>
|
||||
<li><a href="#org18ea0b3">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcaf6d5">2.4.1. Get</a></li>
|
||||
<li><a href="#orgadf5ad4">2.4.2. Provide</a></li>
|
||||
<li><a href="#org1f735e7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgd34798f">2.4.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf90df1b" class="outline-2">
|
||||
<h2 id="orgf90df1b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org782bca6" class="outline-2">
|
||||
<h2 id="org782bca6"><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-orgf150aec" class="outline-3">
|
||||
<h3 id="orgf150aec"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd609f82" class="outline-3">
|
||||
<h3 id="orgd609f82"><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-orga12ec58" class="outline-3">
|
||||
<h3 id="orga12ec58"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1a8d7e0" class="outline-3">
|
||||
<h3 id="org1a8d7e0"><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-orgf7e8ec3" class="outline-2">
|
||||
<h2 id="orgf7e8ec3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbb1b3cc" class="outline-2">
|
||||
<h2 id="orgbb1b3cc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8ab6ed7" class="outline-3">
|
||||
<h3 id="org8ab6ed7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgf71981d" class="outline-3">
|
||||
<h3 id="orgf71981d"><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-org45c0319" class="outline-4">
|
||||
<h4 id="org45c0319"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8499823" class="outline-4">
|
||||
<h4 id="org8499823"><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-org18e5680" class="outline-4">
|
||||
<h4 id="org18e5680"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org9687579" class="outline-4">
|
||||
<h4 id="org9687579"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11f5338" class="outline-4">
|
||||
<h4 id="org11f5338"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org0e82e5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf17ee3d" 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-org58105d6" class="outline-4">
|
||||
<h4 id="org58105d6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgd323024" class="outline-4">
|
||||
<h4 id="orgd323024"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8ebe132" class="outline-3">
|
||||
<h3 id="org8ebe132"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org936aadb" class="outline-3">
|
||||
<h3 id="org936aadb"><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-orged33654" class="outline-4">
|
||||
<h4 id="orged33654"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org79bd735" class="outline-4">
|
||||
<h4 id="org79bd735"><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-orgbe7bd7b" class="outline-4">
|
||||
<h4 id="orgbe7bd7b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0396193" class="outline-4">
|
||||
<h4 id="org0396193"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd1bba1" class="outline-4">
|
||||
<h4 id="orgbd1bba1"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgea75863" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9074a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9352cd6" class="outline-4">
|
||||
<h4 id="org9352cd6"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org75db36c" class="outline-4">
|
||||
<h4 id="org75db36c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7cece98" class="outline-3">
|
||||
<h3 id="org7cece98"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org972601f" class="outline-3">
|
||||
<h3 id="org972601f"><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-org3618e68" class="outline-4">
|
||||
<h4 id="org3618e68"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga8126ad" class="outline-4">
|
||||
<h4 id="orga8126ad"><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-org9da71da" class="outline-4">
|
||||
<h4 id="org9da71da"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaeedd6f" class="outline-4">
|
||||
<h4 id="orgaeedd6f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbcfb44" class="outline-4">
|
||||
<h4 id="orgdbcfb44"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgbd288e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgccf7647" 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-org2aa90cb" class="outline-4">
|
||||
<h4 id="org2aa90cb"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org5123917" class="outline-4">
|
||||
<h4 id="org5123917"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org85881e9" class="outline-3">
|
||||
<h3 id="org85881e9"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org18ea0b3" class="outline-3">
|
||||
<h3 id="org18ea0b3"><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-orgbcaf6d5" class="outline-4">
|
||||
<h4 id="orgbcaf6d5"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6fa9e9e" class="outline-4">
|
||||
<h4 id="org6fa9e9e"><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-orgadf5ad4" class="outline-4">
|
||||
<h4 id="orgadf5ad4"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org8df53f5" class="outline-4">
|
||||
<h4 id="org8df53f5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f735e7" class="outline-4">
|
||||
<h4 id="org1f735e7"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<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 class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org0fc1d35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe9109b" 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-orgd34798f" class="outline-4">
|
||||
<h4 id="orgd34798f"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgd23b583" class="outline-4">
|
||||
<h4 id="orgd23b583"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#org6f619e9">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf45088e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org14d66de">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgd44852b">4. Get the size of a memory block</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f619e9" class="outline-2">
|
||||
<h2 id="org6f619e9"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<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 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-orgf45088e" class="outline-2">
|
||||
<h2 id="orgf45088e"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<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 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-org14d66de" class="outline-2">
|
||||
<h2 id="org14d66de"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org5a3e119" class="outline-2">
|
||||
<h2 id="org5a3e119"><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-orgd44852b" class="outline-2">
|
||||
<h2 id="orgd44852b"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<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 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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#org49e2d6a">1. Context</a>
|
||||
<li><a href="#org4c3a565">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org97349b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org6843b36">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgabdc745">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgcc4c39a">1.4. Access functions</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org4cb8fb2">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgefd5706">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73e48a8">1.5. Update</a>
|
||||
<li><a href="#org7bddaa8">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org3b60d34">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org778eb30">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20c6a81">2. Computation</a>
|
||||
<li><a href="#orga6ec04e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0e1001">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org7ff6dca">2.2. Computation of MOs: values only</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org21ea235">2.2.1. Get</a></li>
|
||||
<li><a href="#orgecb8b95">2.2.2. Provide</a></li>
|
||||
<li><a href="#org987a23f">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgfa6d3c1">2.2.4. HPC version</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#orge84963c">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org5f48b7c">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgd458b21">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org08e9d68">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc9db65">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org855b210">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org27b2b59">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbbe426c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org74f157f">2.3.3. Compute</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3876529">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgad8036b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb957f8d">2.4.1. Compute</a></li>
|
||||
<li><a href="#orge2a92e1">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orge83ba6f">2.4.1. Compute</a></li>
|
||||
<li><a href="#org0d585b9">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc08d422">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org262c006">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org64afa43">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgd4a382d">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org9e6ebb5">2.5.1. Compute</a></li>
|
||||
<li><a href="#org38eae0c">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a1d24a">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org479f543">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org22fa156">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org0642939">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f0c776">2.7. Test</a></li>
|
||||
<li><a href="#org9ae2249">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e2d6a" class="outline-2">
|
||||
<h2 id="org49e2d6a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4c3a565" class="outline-2">
|
||||
<h2 id="org4c3a565"><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-org97349b5" class="outline-3">
|
||||
<h3 id="org97349b5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf8f010f" class="outline-3">
|
||||
<h3 id="orgf8f010f"><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-org6843b36" class="outline-3">
|
||||
<h3 id="org6843b36"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga314af6" class="outline-3">
|
||||
<h3 id="orga314af6"><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-orgabdc745" class="outline-3">
|
||||
<h3 id="orgabdc745"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org4eda6cc" class="outline-3">
|
||||
<h3 id="org4eda6cc"><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-orgcc4c39a" class="outline-3">
|
||||
<h3 id="orgcc4c39a"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org72e19a6" class="outline-3">
|
||||
<h3 id="org72e19a6"><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-org4cb8fb2" class="outline-4">
|
||||
<h4 id="org4cb8fb2"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgefd5706" class="outline-4">
|
||||
<h4 id="orgefd5706"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73e48a8" class="outline-3">
|
||||
<h3 id="org73e48a8"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org7bddaa8" class="outline-3">
|
||||
<h3 id="org7bddaa8"><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-org3b60d34" class="outline-4">
|
||||
<h4 id="org3b60d34"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org778eb30" class="outline-4">
|
||||
<h4 id="org778eb30"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20c6a81" class="outline-2">
|
||||
<h2 id="org20c6a81"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga6ec04e" class="outline-2">
|
||||
<h2 id="orga6ec04e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd0e1001" class="outline-3">
|
||||
<h3 id="orgd0e1001"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<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>
|
||||
<div id="outline-container-org7ff6dca" class="outline-3">
|
||||
<h3 id="org7ff6dca"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org21ea235" class="outline-4">
|
||||
<h4 id="org21ea235"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgeb0e1d2" class="outline-4">
|
||||
<h4 id="orgeb0e1d2"><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-orgecb8b95" class="outline-4">
|
||||
<h4 id="orgecb8b95"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6d4d871" class="outline-4">
|
||||
<h4 id="org6d4d871"><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-org987a23f" class="outline-4">
|
||||
<h4 id="org987a23f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orge06157d" class="outline-4">
|
||||
<h4 id="orge06157d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org92d3fc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga48b7e4" 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-orgfa6d3c1" class="outline-4">
|
||||
<h4 id="orgfa6d3c1"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org3eacc3d" class="outline-4">
|
||||
<h4 id="org3eacc3d"><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-orge84963c" class="outline-5">
|
||||
<h5 id="orge84963c"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<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 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-org5f48b7c" class="outline-5">
|
||||
<h5 id="org5f48b7c"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<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 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-orgfc9db65" class="outline-3">
|
||||
<h3 id="orgfc9db65"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<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 class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org27b2b59" class="outline-4">
|
||||
<h4 id="org27b2b59"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2d146d1" class="outline-4">
|
||||
<h4 id="org2d146d1"><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-orgbbe426c" class="outline-4">
|
||||
<h4 id="orgbbe426c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfb4ec91" class="outline-4">
|
||||
<h4 id="orgfb4ec91"><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-org74f157f" class="outline-4">
|
||||
<h4 id="org74f157f"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org8ade53e" class="outline-4">
|
||||
<h4 id="org8ade53e"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org81eb743" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7abbf6c" 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-org3876529" class="outline-3">
|
||||
<h3 id="org3876529"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<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 class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb957f8d" class="outline-4">
|
||||
<h4 id="orgb957f8d"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orge83ba6f" class="outline-4">
|
||||
<h4 id="orge83ba6f"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgb04fbb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22219e0" 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-orge2a92e1" class="outline-4">
|
||||
<h4 id="orge2a92e1"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0d585b9" class="outline-4">
|
||||
<h4 id="org0d585b9"><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-orgc08d422" class="outline-3">
|
||||
<h3 id="orgc08d422"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<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 class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org64afa43" class="outline-4">
|
||||
<h4 id="org64afa43"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org9e6ebb5" class="outline-4">
|
||||
<h4 id="org9e6ebb5"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org1a98b28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7659ff0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a382d" class="outline-4">
|
||||
<h4 id="orgd4a382d"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org38eae0c" class="outline-4">
|
||||
<h4 id="org38eae0c"><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-org7a1d24a" class="outline-3">
|
||||
<h3 id="org7a1d24a"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<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 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-org22fa156" class="outline-4">
|
||||
<h4 id="org22fa156"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0642939" class="outline-4">
|
||||
<h4 id="org0642939"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f0c776" class="outline-3">
|
||||
<h3 id="org0f0c776"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9ae2249" class="outline-3">
|
||||
<h3 id="org9ae2249"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#orgdabb8b2">1. Context</a>
|
||||
<li><a href="#org73961b5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge131e87">1.1. Data structure</a></li>
|
||||
<li><a href="#org215bb66">1.2. Access functions</a></li>
|
||||
<li><a href="#org15b9174">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org447a695">1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org672345a">2. Computation</a>
|
||||
<li><a href="#org08d1d76">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org250559f">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org3acbd20">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge383ca7">2.1.1. Get</a></li>
|
||||
<li><a href="#org74da729">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9565b66">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2960066">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org82c3d00">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga0b9eb5">2.2.1. Get</a></li>
|
||||
<li><a href="#org6ffc14b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2a3d978">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdabb8b2" class="outline-2">
|
||||
<h2 id="orgdabb8b2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org73961b5" class="outline-2">
|
||||
<h2 id="org73961b5"><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-orge131e87" class="outline-3">
|
||||
<h3 id="orge131e87"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6b5c929" class="outline-3">
|
||||
<h3 id="org6b5c929"><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-org215bb66" class="outline-3">
|
||||
<h3 id="org215bb66"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf2c0efd" class="outline-3">
|
||||
<h3 id="orgf2c0efd"><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-org15b9174" class="outline-3">
|
||||
<h3 id="org15b9174"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org75e902d" class="outline-3">
|
||||
<h3 id="org75e902d"><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-org447a695" class="outline-3">
|
||||
<h3 id="org447a695"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb66307a" class="outline-3">
|
||||
<h3 id="orgb66307a"><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-org672345a" class="outline-2">
|
||||
<h2 id="org672345a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org08d1d76" class="outline-2">
|
||||
<h2 id="org08d1d76"><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-org250559f" class="outline-3">
|
||||
<h3 id="org250559f"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org3acbd20" class="outline-3">
|
||||
<h3 id="org3acbd20"><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-orge383ca7" class="outline-4">
|
||||
<h4 id="orge383ca7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge0b35c5" class="outline-4">
|
||||
<h4 id="orge0b35c5"><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-org74da729" class="outline-4">
|
||||
<h4 id="org74da729"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc8e1b80" class="outline-4">
|
||||
<h4 id="orgc8e1b80"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org64e0bd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b24d1f" 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-org9565b66" class="outline-4">
|
||||
<h4 id="org9565b66"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org41d008f" class="outline-4">
|
||||
<h4 id="org41d008f"><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-org2960066" class="outline-3">
|
||||
<h3 id="org2960066"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org82c3d00" class="outline-3">
|
||||
<h3 id="org82c3d00"><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-orga0b9eb5" class="outline-4">
|
||||
<h4 id="orga0b9eb5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org63c8337" class="outline-4">
|
||||
<h4 id="org63c8337"><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-org6ffc14b" class="outline-4">
|
||||
<h4 id="org6ffc14b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org58f6d98" class="outline-4">
|
||||
<h4 id="org58f6d98"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org873b2f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge309390" 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-org2a3d978" class="outline-4">
|
||||
<h4 id="org2a3d978"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgec1e5e4" class="outline-4">
|
||||
<h4 id="orgec1e5e4"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#orgbfc9088">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8fd1b51">2. Precision</a></li>
|
||||
<li><a href="#orgae45f67">3. Range</a></li>
|
||||
<li><a href="#org1dfd72e">4. Helper functions</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org639d5ad">4.1. Epsilon</a></li>
|
||||
<li><a href="#org1a7107e">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org695bb5c">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc40e341">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org672d463">5. Approximate functions</a>
|
||||
<li><a href="#org2bd3ab1">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4571a60">5.1. Exponential</a></li>
|
||||
<li><a href="#org8025fa8">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-orgbfc9088" class="outline-2">
|
||||
<h2 id="orgbfc9088"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<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 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="org9762d77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdeee1ea" 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-org8fd1b51" class="outline-2">
|
||||
<h2 id="org8fd1b51"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org3bfd8f8" class="outline-2">
|
||||
<h2 id="org3bfd8f8"><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-orgae45f67" class="outline-2">
|
||||
<h2 id="orgae45f67"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6cf63a9" class="outline-2">
|
||||
<h2 id="org6cf63a9"><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-org1dfd72e" class="outline-2">
|
||||
<h2 id="org1dfd72e"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org79f4baa" class="outline-2">
|
||||
<h2 id="org79f4baa"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org639d5ad" class="outline-3">
|
||||
<h3 id="org639d5ad"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org695bb5c" class="outline-3">
|
||||
<h3 id="org695bb5c"><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-org1a7107e" class="outline-3">
|
||||
<h3 id="org1a7107e"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<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 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-org672d463" class="outline-2">
|
||||
<h2 id="org672d463"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org2bd3ab1" class="outline-2">
|
||||
<h2 id="org2bd3ab1"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org4571a60" class="outline-3">
|
||||
<h3 id="org4571a60"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org8025fa8" class="outline-3">
|
||||
<h3 id="org8025fa8"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#org6489417">1. Context</a>
|
||||
<li><a href="#org01340ed">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9c2f3a8">1.1. Data structure</a></li>
|
||||
<li><a href="#org52bc823">1.2. Access functions</a>
|
||||
<li><a href="#org1e7914e">1.1. Data structure</a></li>
|
||||
<li><a href="#org96a27a5">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge6e97b2">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org8a08b39">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf18c6a7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org9e4f89c">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c32c05">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org067591f">1.4. Test</a></li>
|
||||
<li><a href="#orgbf93c27">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7ea1ccb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6489417" class="outline-2">
|
||||
<h2 id="org6489417"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org01340ed" class="outline-2">
|
||||
<h2 id="org01340ed"><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-org9c2f3a8" class="outline-3">
|
||||
<h3 id="org9c2f3a8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1e7914e" class="outline-3">
|
||||
<h3 id="org1e7914e"><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-org52bc823" class="outline-3">
|
||||
<h3 id="org52bc823"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org96a27a5" class="outline-3">
|
||||
<h3 id="org96a27a5"><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-orge6e97b2" class="outline-4">
|
||||
<h4 id="orge6e97b2"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<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 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-org8a08b39" class="outline-4">
|
||||
<h4 id="org8a08b39"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org9e4f89c" class="outline-4">
|
||||
<h4 id="org9e4f89c"><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-org1c32c05" class="outline-3">
|
||||
<h3 id="org1c32c05"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbf93c27" class="outline-3">
|
||||
<h3 id="orgbf93c27"><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-org067591f" class="outline-3">
|
||||
<h3 id="org067591f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7ea1ccb" class="outline-3">
|
||||
<h3 id="org7ea1ccb"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#orgec3da72">1. Headers</a></li>
|
||||
<li><a href="#orgdbaff55">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org3131a88">1. Headers</a></li>
|
||||
<li><a href="#orgf1e1d8b">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbcb861">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org3d89381">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org14f34d2">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orge212e24">2.1.2. API</a></li>
|
||||
<li><a href="#orgb67737a">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org5e8159b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org9750963">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org8e0d117">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e1517d">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8fc4979">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgf3ed72b">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7afb23a">2.1.8. Performance</a></li>
|
||||
<li><a href="#org5789f5a">2.1.9. Tests</a></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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org333171c">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgeb7d607">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org50d2cc1">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org36e6eef">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6e1d39a">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org3f92f5e">3.1.2. API</a></li>
|
||||
<li><a href="#orgeae65f6">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orga53ccb5">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org2ae0234">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org79aabab">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga414073">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5d99729">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgce2bbde">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org34878ad">3.1.8. Performance</a></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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa7a73c">4. Woodbury 2x2</a>
|
||||
<li><a href="#org98cec4d">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgce7eb4e">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orga3fcd9a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbbe5e98">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org7548fc2">4.1.2. API</a></li>
|
||||
<li><a href="#orge77615d">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbd9420b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org95f9093">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge5f023e">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9e5671">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd0bc5bc">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgeeb775f">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org19aef9e">4.1.8. Performance</a></li>
|
||||
<li><a href="#org23f7c04">4.1.9. Tests</a></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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d03454">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgd34c5a2">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org61e932c">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgef5c668">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb13535f">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org2ec315b">5.1.2. API</a></li>
|
||||
<li><a href="#org3b34be5">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org2ede69f">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org10e8b7b">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgc3fb9fa">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44a1ef8">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge6dfa4b">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgb1fed98">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org14baf8a">5.1.8. Performance</a></li>
|
||||
<li><a href="#org3db86eb">5.1.9. Tests</a></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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce283e7">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgc9a6c82">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga133d2c">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgb474770">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2ed53a6">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org3d46190">6.1.2. API</a></li>
|
||||
<li><a href="#org8290b8b">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org5685b84">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#orgba5ddbd">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org9ee5f37">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc473060">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org22adbb3">6.1.6. C source</a></li>
|
||||
<li><a href="#org2c15ee2">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf4e836d">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org6faf48d">6.1.9. Test</a></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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cd2425">7. End of files</a></li>
|
||||
<li><a href="#orgb0c2475">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec3da72" class="outline-2">
|
||||
<h2 id="orgec3da72"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org3131a88" class="outline-2">
|
||||
<h2 id="org3131a88"><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-orgdbaff55" class="outline-2">
|
||||
<h2 id="orgdbaff55"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgf1e1d8b" class="outline-2">
|
||||
<h2 id="orgf1e1d8b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfbcb861" class="outline-3">
|
||||
<h3 id="orgfbcb861"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<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 class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14f34d2" class="outline-4">
|
||||
<h4 id="org14f34d2"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org240a88f" class="outline-4">
|
||||
<h4 id="org240a88f"><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-orge212e24" class="outline-4">
|
||||
<h4 id="orge212e24"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org8643032" class="outline-4">
|
||||
<h4 id="org8643032"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9aac655" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28b1f11" 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-orgb67737a" class="outline-4">
|
||||
<h4 id="orgb67737a"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga664b7e" class="outline-4">
|
||||
<h4 id="orga664b7e"><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-org5e8159b" class="outline-4">
|
||||
<h4 id="org5e8159b"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<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 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-org9750963" class="outline-5">
|
||||
<h5 id="org9750963"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<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 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-org5e1517d" class="outline-4">
|
||||
<h4 id="org5e1517d"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<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 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-org8fc4979" class="outline-4">
|
||||
<h4 id="org8fc4979"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6b393ad" class="outline-4">
|
||||
<h4 id="org6b393ad"><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="orgfc98847"><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="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}(
|
||||
<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="org847803c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org8b500cd"><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="org9920bfe"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgcc0ed1b"><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-orgf3ed72b" class="outline-4">
|
||||
<h4 id="orgf3ed72b"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<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 class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7afb23a" class="outline-4">
|
||||
<h4 id="org7afb23a"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgd97a915" class="outline-4">
|
||||
<h4 id="orgd97a915"><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-org5789f5a" class="outline-4">
|
||||
<h4 id="org5789f5a"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org337f0de" class="outline-4">
|
||||
<h4 id="org337f0de"><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-org333171c" class="outline-2">
|
||||
<h2 id="org333171c"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<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 class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org50d2cc1" class="outline-3">
|
||||
<h3 id="org50d2cc1"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<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 class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e1d39a" class="outline-4">
|
||||
<h4 id="org6e1d39a"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org058aed9" class="outline-4">
|
||||
<h4 id="org058aed9"><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-org3f92f5e" class="outline-4">
|
||||
<h4 id="org3f92f5e"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org971e246" class="outline-4">
|
||||
<h4 id="org971e246"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org91c9e5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8afe459" 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-orgeae65f6" class="outline-4">
|
||||
<h4 id="orgeae65f6"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgeb4471b" class="outline-4">
|
||||
<h4 id="orgeb4471b"><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-orga53ccb5" class="outline-4">
|
||||
<h4 id="orga53ccb5"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<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 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-org2ae0234" class="outline-5">
|
||||
<h5 id="org2ae0234"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<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 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-orga414073" class="outline-4">
|
||||
<h4 id="orga414073"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<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 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-org5d99729" class="outline-4">
|
||||
<h4 id="org5d99729"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org9c9f9fa" class="outline-4">
|
||||
<h4 id="org9c9f9fa"><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="org4555df5"><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="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}(
|
||||
<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="org275b064"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgae3e3f9"><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="orga259fe5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc0363cb"><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-orgce2bbde" class="outline-4">
|
||||
<h4 id="orgce2bbde"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<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 class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34878ad" class="outline-4">
|
||||
<h4 id="org34878ad"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org91160ee" class="outline-4">
|
||||
<h4 id="org91160ee"><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-orgaa7a73c" class="outline-2">
|
||||
<h2 id="orgaa7a73c"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org98cec4d" class="outline-2">
|
||||
<h2 id="org98cec4d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgce7eb4e" class="outline-3">
|
||||
<h3 id="orgce7eb4e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<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 class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbe5e98" class="outline-4">
|
||||
<h4 id="orgbbe5e98"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf42d8d3" class="outline-4">
|
||||
<h4 id="orgf42d8d3"><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-org7548fc2" class="outline-4">
|
||||
<h4 id="org7548fc2"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orga6524c4" class="outline-4">
|
||||
<h4 id="orga6524c4"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgfd245d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57915b9" 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-orge77615d" class="outline-4">
|
||||
<h4 id="orge77615d"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge21566f" class="outline-4">
|
||||
<h4 id="orge21566f"><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-orgbd9420b" class="outline-4">
|
||||
<h4 id="orgbd9420b"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<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 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-org95f9093" class="outline-5">
|
||||
<h5 id="org95f9093"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<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 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-orgd9e5671" class="outline-4">
|
||||
<h4 id="orgd9e5671"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<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 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-orgd0bc5bc" class="outline-4">
|
||||
<h4 id="orgd0bc5bc"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf455865" class="outline-4">
|
||||
<h4 id="orgf455865"><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="org235f158"><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="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}(
|
||||
<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-orgeeb775f" class="outline-4">
|
||||
<h4 id="orgeeb775f"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<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 class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19aef9e" class="outline-4">
|
||||
<h4 id="org19aef9e"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org30ca4b2" class="outline-4">
|
||||
<h4 id="org30ca4b2"><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-org23f7c04" class="outline-4">
|
||||
<h4 id="org23f7c04"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orge231170" class="outline-4">
|
||||
<h4 id="orge231170"><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-org1d03454" class="outline-2">
|
||||
<h2 id="org1d03454"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgd34c5a2" class="outline-2">
|
||||
<h2 id="orgd34c5a2"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org61e932c" class="outline-3">
|
||||
<h3 id="org61e932c"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<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 class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb13535f" class="outline-4">
|
||||
<h4 id="orgb13535f"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org91320e7" class="outline-4">
|
||||
<h4 id="org91320e7"><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-org2ec315b" class="outline-4">
|
||||
<h4 id="org2ec315b"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org67fef60" class="outline-4">
|
||||
<h4 id="org67fef60"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org55670f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcbef5ce" 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-org3b34be5" class="outline-4">
|
||||
<h4 id="org3b34be5"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1f4db6a" class="outline-4">
|
||||
<h4 id="org1f4db6a"><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-org2ede69f" class="outline-4">
|
||||
<h4 id="org2ede69f"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<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 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-org10e8b7b" class="outline-5">
|
||||
<h5 id="org10e8b7b"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<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 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-org44a1ef8" class="outline-4">
|
||||
<h4 id="org44a1ef8"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<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 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-orge6dfa4b" class="outline-4">
|
||||
<h4 id="orge6dfa4b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgdcc8d87" class="outline-4">
|
||||
<h4 id="orgdcc8d87"><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="orga8de87f"><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="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}(
|
||||
<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-orgb1fed98" class="outline-4">
|
||||
<h4 id="orgb1fed98"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<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 class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14baf8a" class="outline-4">
|
||||
<h4 id="org14baf8a"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgcf344da" class="outline-4">
|
||||
<h4 id="orgcf344da"><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-org3db86eb" class="outline-4">
|
||||
<h4 id="org3db86eb"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgdcc7301" class="outline-4">
|
||||
<h4 id="orgdcc7301"><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-orgce283e7" class="outline-2">
|
||||
<h2 id="orgce283e7"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<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 class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orga133d2c" class="outline-3">
|
||||
<h3 id="orga133d2c"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<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 class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ed53a6" class="outline-4">
|
||||
<h4 id="org2ed53a6"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga15b2f8" class="outline-4">
|
||||
<h4 id="orga15b2f8"><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-org3d46190" class="outline-4">
|
||||
<h4 id="org3d46190"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org084dcff" class="outline-4">
|
||||
<h4 id="org084dcff"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org4d9363e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf1dc12" 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-org8290b8b" class="outline-4">
|
||||
<h4 id="org8290b8b"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1d2ddc3" class="outline-4">
|
||||
<h4 id="org1d2ddc3"><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-org5685b84" class="outline-4">
|
||||
<h4 id="org5685b84"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<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 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-orgba5ddbd" class="outline-5">
|
||||
<h5 id="orgba5ddbd"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<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 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-orgc473060" class="outline-4">
|
||||
<h4 id="orgc473060"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<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 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-org22adbb3" class="outline-4">
|
||||
<h4 id="org22adbb3"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org8850a3e" class="outline-4">
|
||||
<h4 id="org8850a3e"><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="org234c187"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org20c9679"><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-org2c15ee2" class="outline-4">
|
||||
<h4 id="org2c15ee2"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<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 class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4e836d" class="outline-4">
|
||||
<h4 id="orgf4e836d"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orga5f01ea" class="outline-4">
|
||||
<h4 id="orga5f01ea"><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-org6faf48d" class="outline-4">
|
||||
<h4 id="org6faf48d"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgf6f29cb" class="outline-4">
|
||||
<h4 id="orgf6f29cb"><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-org8cd2425" class="outline-2">
|
||||
<h2 id="org8cd2425"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgb0c2475" class="outline-2">
|
||||
<h2 id="orgb0c2475"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#org42fa85f">1. CHBrClF</a>
|
||||
<li><a href="#org4d53df7">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org93c6df1">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org68a73be">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org1a3411c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb85dcc8">1.4. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22ff798">2. N2</a>
|
||||
<li><a href="#org258d141">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org055bc0f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge1c7194">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf4dd5ae">2.3. Jastrow related data</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42fa85f" class="outline-2">
|
||||
<h2 id="org42fa85f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org4d53df7" class="outline-2">
|
||||
<h2 id="org4d53df7"><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-org93c6df1" class="outline-3">
|
||||
<h3 id="org93c6df1"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2761cf2" class="outline-3">
|
||||
<h3 id="org2761cf2"><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-org68a73be" class="outline-3">
|
||||
<h3 id="org68a73be"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7634545" class="outline-3">
|
||||
<h3 id="org7634545"><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-org1a3411c" class="outline-3">
|
||||
<h3 id="org1a3411c"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org7ddb4da" class="outline-3">
|
||||
<h3 id="org7ddb4da"><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-orgb85dcc8" class="outline-3">
|
||||
<h3 id="orgb85dcc8"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga964962" class="outline-3">
|
||||
<h3 id="orga964962"><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-org22ff798" class="outline-2">
|
||||
<h2 id="org22ff798"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org258d141" class="outline-2">
|
||||
<h2 id="org258d141"><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-org055bc0f" class="outline-3">
|
||||
<h3 id="org055bc0f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org345d4b3" class="outline-3">
|
||||
<h3 id="org345d4b3"><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-orge1c7194" class="outline-3">
|
||||
<h3 id="orge1c7194"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org83b4c27" class="outline-3">
|
||||
<h3 id="org83b4c27"><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-orgf4dd5ae" class="outline-3">
|
||||
<h3 id="orgf4dd5ae"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org8983e88" class="outline-3">
|
||||
<h3 id="org8983e88"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:27 -->
|
||||
<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="#org06342a6">1. Local functions</a>
|
||||
<li><a href="#org9c15b84">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcde6abe">1.1. Open file</a></li>
|
||||
<li><a href="#org99dbdbb">1.2. Electron</a></li>
|
||||
<li><a href="#org4bc651c">1.3. Nucleus</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org2c41c63">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org132a3c1">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org5a2c048">1.3.3. Nuclear coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb1fd932">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org1612c55">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org81f031f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8f38dc8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org11a6c06">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9cbbbdc">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgff638ca">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc974c69">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgdd24351">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org93dbba7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org01dd8c4">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org693b4f0">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org688ec62">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgd57927c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga16e64d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9dae19b">1.4.14. AO Normalization</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41f18c2">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org855950e">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org5ac0382">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgef0d18d">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3add9e8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org50f8406">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc884e9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org0a77c9c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c2eb0f">2. Read everything</a></li>
|
||||
<li><a href="#org4793e74">3. Test</a>
|
||||
<li><a href="#org66bd254">2. Read everything</a></li>
|
||||
<li><a href="#org5f78182">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org7816c21">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org893ef7c">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org230a30f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3b04e2f">3.0.4. MO Basis</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06342a6" class="outline-2">
|
||||
<h2 id="org06342a6"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org9c15b84" class="outline-2">
|
||||
<h2 id="org9c15b84"><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-orgcde6abe" class="outline-3">
|
||||
<h3 id="orgcde6abe"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org5da7f7e" class="outline-3">
|
||||
<h3 id="org5da7f7e"><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-org99dbdbb" class="outline-3">
|
||||
<h3 id="org99dbdbb"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org3e10bdd" class="outline-3">
|
||||
<h3 id="org3e10bdd"><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-org4bc651c" class="outline-3">
|
||||
<h3 id="org4bc651c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org26d8621" class="outline-3">
|
||||
<h3 id="org26d8621"><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-org2c41c63" class="outline-4">
|
||||
<h4 id="org2c41c63"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<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 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-org132a3c1" class="outline-4">
|
||||
<h4 id="org132a3c1"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orga38c17c" class="outline-4">
|
||||
<h4 id="orga38c17c"><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-org5a2c048" class="outline-4">
|
||||
<h4 id="org5a2c048"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org2c1d79f" class="outline-4">
|
||||
<h4 id="org2c1d79f"><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-orgb1fd932" class="outline-3">
|
||||
<h3 id="orgb1fd932"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<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 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-org81f031f" class="outline-4">
|
||||
<h4 id="org81f031f"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<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 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-org8f38dc8" class="outline-4">
|
||||
<h4 id="org8f38dc8"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<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 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-org11a6c06" class="outline-4">
|
||||
<h4 id="org11a6c06"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<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 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-org9cbbbdc" class="outline-4">
|
||||
<h4 id="org9cbbbdc"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<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 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-orgff638ca" class="outline-4">
|
||||
<h4 id="orgff638ca"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<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 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-orgc974c69" class="outline-4">
|
||||
<h4 id="orgc974c69"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<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 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-orgdd24351" class="outline-4">
|
||||
<h4 id="orgdd24351"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgaa7db8e" class="outline-4">
|
||||
<h4 id="orgaa7db8e"><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-org93dbba7" class="outline-4">
|
||||
<h4 id="org93dbba7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<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 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-org01dd8c4" class="outline-4">
|
||||
<h4 id="org01dd8c4"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<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 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-org693b4f0" class="outline-4">
|
||||
<h4 id="org693b4f0"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<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 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-org688ec62" class="outline-4">
|
||||
<h4 id="org688ec62"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgbca785a" class="outline-4">
|
||||
<h4 id="orgbca785a"><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-orgd57927c" class="outline-4">
|
||||
<h4 id="orgd57927c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org8e70208" class="outline-4">
|
||||
<h4 id="org8e70208"><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-orga16e64d" class="outline-4">
|
||||
<h4 id="orga16e64d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<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 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-org9dae19b" class="outline-4">
|
||||
<h4 id="org9dae19b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb1f18dd" class="outline-4">
|
||||
<h4 id="orgb1f18dd"><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-org41f18c2" class="outline-3">
|
||||
<h3 id="org41f18c2"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org855950e" class="outline-3">
|
||||
<h3 id="org855950e"><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-org5ac0382" class="outline-4">
|
||||
<h4 id="org5ac0382"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<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 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-orgef0d18d" class="outline-4">
|
||||
<h4 id="orgef0d18d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org50f8406" class="outline-4">
|
||||
<h4 id="org50f8406"><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-orgcc884e9" class="outline-3">
|
||||
<h3 id="orgcc884e9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<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>
|
||||
</div>
|
||||
<div id="outline-container-org1c2eb0f" class="outline-2">
|
||||
<h2 id="org1c2eb0f"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org66bd254" class="outline-2">
|
||||
<h2 id="org66bd254"><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-org4793e74" class="outline-2">
|
||||
<h2 id="org4793e74"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org5f78182" class="outline-2">
|
||||
<h2 id="org5f78182"><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-org7816c21" class="outline-4">
|
||||
<h4 id="org7816c21"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org98d4cbf" class="outline-4">
|
||||
<h4 id="org98d4cbf"><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-org893ef7c" class="outline-4">
|
||||
<h4 id="org893ef7c"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org075de8f" class="outline-4">
|
||||
<h4 id="org075de8f"><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-org230a30f" class="outline-4">
|
||||
<h4 id="org230a30f"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org18faccb" class="outline-4">
|
||||
<h4 id="org18faccb"><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-org3b04e2f" class="outline-4">
|
||||
<h4 id="org3b04e2f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org0f38ece" class="outline-4">
|
||||
<h4 id="org0f38ece"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:27</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>
|
||||
<!-- 2024-12-13 Fri 23:54 -->
|
||||
<!-- 2024-12-14 Sat 00:26 -->
|
||||
<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="#orga1b7489">1. Verificarlo probes</a>
|
||||
<li><a href="#org005abb0">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0c2a103">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org57b530b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3865a9b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb9af605">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org280e4a0">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedc3ecd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org5b45bf8">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1b7489" class="outline-2">
|
||||
<h2 id="orga1b7489"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org005abb0" class="outline-2">
|
||||
<h2 id="org005abb0"><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-org0c2a103" class="outline-3">
|
||||
<h3 id="org0c2a103"><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-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 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-org57b530b" class="outline-3">
|
||||
<h3 id="org57b530b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<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 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-org3865a9b" class="outline-3">
|
||||
<h3 id="org3865a9b"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<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 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-orgb9af605" class="outline-3">
|
||||
<h3 id="orgb9af605"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<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 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-org280e4a0" class="outline-3">
|
||||
<h3 id="org280e4a0"><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-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 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-orgedc3ecd" class="outline-2">
|
||||
<h2 id="orgedc3ecd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org5b45bf8" class="outline-2">
|
||||
<h2 id="org5b45bf8"><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: 2024-12-13 Fri 23:54</p>
|
||||
<p class="date">Created: 2024-12-14 Sat 00:26</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