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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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<!-- 2022-09-22 Thu 10:21 -->
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<!-- 2022-09-22 Thu 14:45 -->
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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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@ -362,7 +362,7 @@ 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: 2022-09-22 Thu 10:21</p>
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||||
<p class="date">Created: 2022-09-22 Thu 14:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</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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<!-- 2022-09-22 Thu 10:21 -->
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||||
<!-- 2022-09-22 Thu 14:45 -->
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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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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfc4c090">1. Installing QMCkl</a>
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||||
<li><a href="#org92caca7">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org0e6f019">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org025c159">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org7e59948">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org79e44af">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="#org1e72595">2. Using QMCkl</a></li>
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||||
<li><a href="#org65e7f0a">3. Developing in QMCkl</a>
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||||
<li><a href="#org9d16178">2. Using QMCkl</a></li>
|
||||
<li><a href="#org91d3a6d">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org50b17cd">3.1. Literate programming</a></li>
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||||
<li><a href="#orgd2efa22">3.2. Source code editing</a></li>
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||||
<li><a href="#orge831243">3.3. Choice of the programming language</a></li>
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<li><a href="#org26b18ed">3.4. Coding rules</a></li>
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<li><a href="#org8e752bd">3.5. Design of the library</a></li>
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<li><a href="#orgbfad7e5">3.6. Naming conventions</a></li>
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<li><a href="#orgdd45acf">3.7. Application programming interface</a></li>
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<li><a href="#org935f76f">3.8. Global state</a></li>
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<li><a href="#org3e30a81">3.9. Headers</a></li>
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||||
<li><a href="#org1ba17ae">3.10. Low-level functions</a></li>
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||||
<li><a href="#org745cb10">3.11. High-level functions</a></li>
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<li><a href="#org1b665c5">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgf9d3a0a">3.13. Algorithms</a></li>
|
||||
<li><a href="#org6202f16">3.1. Literate programming</a></li>
|
||||
<li><a href="#orga133545">3.2. Source code editing</a></li>
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||||
<li><a href="#org03919e3">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org4d712b0">3.4. Coding rules</a></li>
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||||
<li><a href="#org3c110af">3.5. Design of the library</a></li>
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||||
<li><a href="#org400d1fb">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org5c9bb9b">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org85d7eee">3.8. Global state</a></li>
|
||||
<li><a href="#org9cdc48e">3.9. Headers</a></li>
|
||||
<li><a href="#org4e36992">3.10. Low-level functions</a></li>
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||||
<li><a href="#orga74cf94">3.11. High-level functions</a></li>
|
||||
<li><a href="#org7ebf67c">3.12. Numerical precision</a></li>
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<li><a href="#org4b67a25">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-orgfc4c090" class="outline-2">
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||||
<h2 id="orgfc4c090"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org92caca7" class="outline-2">
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||||
<h2 id="org92caca7"><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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@ -371,8 +371,8 @@ 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-org0e6f019" class="outline-3">
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<h3 id="org0e6f019"><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-org7e59948" class="outline-3">
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||||
<h3 id="org7e59948"><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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@ -387,8 +387,8 @@ 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-org025c159" class="outline-3">
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<h3 id="org025c159"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org79e44af" class="outline-3">
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||||
<h3 id="org79e44af"><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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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org1e72595" class="outline-2">
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<h2 id="org1e72595"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org9d16178" class="outline-2">
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<h2 id="org9d16178"><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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@ -439,12 +439,12 @@ 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-org65e7f0a" class="outline-2">
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<h2 id="org65e7f0a"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org91d3a6d" class="outline-2">
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<h2 id="org91d3a6d"><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-org50b17cd" class="outline-3">
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<h3 id="org50b17cd"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org6202f16" class="outline-3">
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<h3 id="org6202f16"><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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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgd2efa22" class="outline-3">
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<h3 id="orgd2efa22"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orga133545" class="outline-3">
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||||
<h3 id="orga133545"><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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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orge831243" class="outline-3">
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<h3 id="orge831243"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org03919e3" class="outline-3">
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<h3 id="org03919e3"><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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@ -591,8 +591,8 @@ 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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||||
<div id="outline-container-org26b18ed" class="outline-3">
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<h3 id="org26b18ed"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org4d712b0" class="outline-3">
|
||||
<h3 id="org4d712b0"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ 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-org8e752bd" class="outline-3">
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||||
<h3 id="org8e752bd"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org3c110af" class="outline-3">
|
||||
<h3 id="org3c110af"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ 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-orgbfad7e5" class="outline-3">
|
||||
<h3 id="orgbfad7e5"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org400d1fb" class="outline-3">
|
||||
<h3 id="org400d1fb"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orgdd45acf" class="outline-3">
|
||||
<h3 id="orgdd45acf"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org5c9bb9b" class="outline-3">
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||||
<h3 id="org5c9bb9b"><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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@ -679,15 +679,15 @@ 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-org935f76f" class="outline-3">
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||||
<h3 id="org935f76f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org85d7eee" class="outline-3">
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||||
<h3 id="org85d7eee"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org4b747ae">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orge5ee882">=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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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
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<div id="outline-container-org3e30a81" class="outline-3">
|
||||
<h3 id="org3e30a81"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org9cdc48e" class="outline-3">
|
||||
<h3 id="org9cdc48e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ba17ae" class="outline-3">
|
||||
<h3 id="org1ba17ae"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org4e36992" class="outline-3">
|
||||
<h3 id="org4e36992"><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
|
||||
@ -800,14 +800,14 @@ 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="#org4b747ae"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge5ee882"><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-org745cb10" class="outline-3">
|
||||
<h3 id="org745cb10"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orga74cf94" class="outline-3">
|
||||
<h3 id="orga74cf94"><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.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b665c5" class="outline-3">
|
||||
<h3 id="org1b665c5"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org7ebf67c" class="outline-3">
|
||||
<h3 id="org7ebf67c"><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
|
||||
@ -828,7 +828,7 @@ 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="#org4b747ae"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge5ee882"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9d3a0a" class="outline-3">
|
||||
<h3 id="orgf9d3a0a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org4b67a25" class="outline-3">
|
||||
<h3 id="org4b67a25"><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
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0547f4e">1. Introduction</a></li>
|
||||
<li><a href="#org4ffce9b">2. Context</a>
|
||||
<li><a href="#org9a2aa2a">1. Introduction</a></li>
|
||||
<li><a href="#orgf9ec6ec">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd268b11">2.1. Constant data</a>
|
||||
<li><a href="#orgb58b1b0">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org943c3cd">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org1ed0aa9">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3c99bcd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd32b11d">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orga8bd2f0">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgba7f6c4">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf80ffb">2.1.2. Access functions</a>
|
||||
<li><a href="#org8fe657d">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgddfbfee">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4c579db">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org2c07bab">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org44b53a9">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3f2613">2.2. Computed data</a>
|
||||
<li><a href="#org0b9df60">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org16c34b0">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org05d7a68">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0081748">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org050590a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org2055dc8">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgad21ce8">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc797e9c">3. Radial part</a>
|
||||
<li><a href="#org854ae38">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org57a3f81">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga5b7945">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2534b15">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org7c98466">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2c9aff0">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org94a3237">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a18142">4. Polynomial part</a>
|
||||
<li><a href="#org4b332b1">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb6701b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgca1340c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org945df41">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5811464">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9995b1f">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org565303c">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf06063">5.1. Values only</a>
|
||||
<li><a href="#org77c1032">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org30f2334">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd600547">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orge17cd9b">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgda9fd64">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1c48468">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org74e17d7">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61e6b48">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org4c2d075">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3674f21">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgccff03a">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org013bcfc">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org186f1d3">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd16b40c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org9dcb0af">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0547f4e" class="outline-2">
|
||||
<h2 id="org0547f4e"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org9a2aa2a" class="outline-2">
|
||||
<h2 id="org9a2aa2a"><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
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ffce9b" class="outline-2">
|
||||
<h2 id="org4ffce9b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf9ec6ec" class="outline-2">
|
||||
<h2 id="orgf9ec6ec"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd268b11" class="outline-3">
|
||||
<h3 id="orgd268b11"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgb58b1b0" class="outline-3">
|
||||
<h3 id="orgb58b1b0"><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="org090efb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf960c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgcd173de"><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="org92acf71"><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>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgdb9c014"><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="org22d2b10"><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>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org943c3cd" class="outline-4">
|
||||
<h4 id="org943c3cd"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org1ed0aa9" class="outline-4">
|
||||
<h4 id="org1ed0aa9"><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="#org4ffce9b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf9ec6ec">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c99bcd" class="outline-5">
|
||||
<h5 id="org3c99bcd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orga8bd2f0" class="outline-5">
|
||||
<h5 id="orga8bd2f0"><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
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd32b11d" class="outline-5">
|
||||
<h5 id="orgd32b11d"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgba7f6c4" class="outline-5">
|
||||
<h5 id="orgba7f6c4"><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>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf80ffb" class="outline-4">
|
||||
<h4 id="orgdf80ffb"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8fe657d" class="outline-4">
|
||||
<h4 id="org8fe657d"><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="#org4ffce9b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf9ec6ec">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddfbfee" class="outline-5">
|
||||
<h5 id="orgddfbfee"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org2c07bab" class="outline-5">
|
||||
<h5 id="org2c07bab"><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>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c579db" class="outline-5">
|
||||
<h5 id="org4c579db"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org44b53a9" class="outline-5">
|
||||
<h5 id="org44b53a9"><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>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3f2613" class="outline-3">
|
||||
<h3 id="orgc3f2613"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org0b9df60" class="outline-3">
|
||||
<h3 id="org0b9df60"><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:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c34b0" class="outline-4">
|
||||
<h4 id="org16c34b0"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org050590a" class="outline-4">
|
||||
<h4 id="org050590a"><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
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05d7a68" class="outline-4">
|
||||
<h4 id="org05d7a68"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org2055dc8" class="outline-4">
|
||||
<h4 id="org2055dc8"><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:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0081748" class="outline-4">
|
||||
<h4 id="org0081748"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgad21ce8" class="outline-4">
|
||||
<h4 id="orgad21ce8"><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>
|
||||
@ -1482,7 +1482,7 @@ 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="#orga5b7945">3.2</a>.
|
||||
See section <a href="#org2c9aff0">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orga5b7945">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2534b15">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org94a3237">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org2534b15">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="#org9995b1f">5</a>.
|
||||
See section <a href="#org565303c">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ 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="#org9995b1f">5</a>.
|
||||
the current coordinates. See section <a href="#org565303c">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc797e9c" class="outline-2">
|
||||
<h2 id="orgc797e9c"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org854ae38" class="outline-2">
|
||||
<h2 id="org854ae38"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org57a3f81" class="outline-3">
|
||||
<h3 id="org57a3f81"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org7c98466" class="outline-3">
|
||||
<h3 id="org7c98466"><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
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5b7945" class="outline-3">
|
||||
<h3 id="orga5b7945"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org2c9aff0" class="outline-3">
|
||||
<h3 id="org2c9aff0"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgc928149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f772f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2534b15" class="outline-3">
|
||||
<h3 id="org2534b15"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org94a3237" class="outline-3">
|
||||
<h3 id="org94a3237"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgd1e54f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd411433" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a18142" class="outline-2">
|
||||
<h2 id="org7a18142"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4b332b1" class="outline-2">
|
||||
<h2 id="org4b332b1"><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
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb6701b" class="outline-3">
|
||||
<h3 id="orgbb6701b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org945df41" class="outline-3">
|
||||
<h3 id="org945df41"><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>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgfd79c47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ff925e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1340c" class="outline-3">
|
||||
<h3 id="orgca1340c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org5811464" class="outline-3">
|
||||
<h3 id="org5811464"><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 \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orge5d0095" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc97c345" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9995b1f" class="outline-2">
|
||||
<h2 id="org9995b1f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org565303c" class="outline-2">
|
||||
<h2 id="org565303c"><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-orgbf06063" class="outline-3">
|
||||
<h3 id="orgbf06063"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org77c1032" class="outline-3">
|
||||
<h3 id="org77c1032"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org30f2334" class="outline-4">
|
||||
<h4 id="org30f2334"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgda9fd64" class="outline-4">
|
||||
<h4 id="orgda9fd64"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org12a1b09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83419a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd600547" class="outline-4">
|
||||
<h4 id="orgd600547"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1c48468" class="outline-4">
|
||||
<h4 id="org1c48468"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org8112468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8473a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge17cd9b" class="outline-4">
|
||||
<h4 id="orge17cd9b"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org74e17d7" class="outline-4">
|
||||
<h4 id="org74e17d7"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61e6b48" class="outline-3">
|
||||
<h3 id="org61e6b48"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org4c2d075" class="outline-3">
|
||||
<h3 id="org4c2d075"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org3674f21" class="outline-4">
|
||||
<h4 id="org3674f21"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org186f1d3" class="outline-4">
|
||||
<h4 id="org186f1d3"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org1b823a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43dbc28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccff03a" class="outline-4">
|
||||
<h4 id="orgccff03a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd16b40c" class="outline-4">
|
||||
<h4 id="orgd16b40c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org503519b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1afaa5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org013bcfc" class="outline-4">
|
||||
<h4 id="org013bcfc"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9dcb0af" class="outline-4">
|
||||
<h4 id="org9dcb0af"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3a32f19">-</a></li>
|
||||
<li><a href="#org9aace30">1. Data types</a>
|
||||
<li><a href="#orgbd4f6b8">-</a></li>
|
||||
<li><a href="#org2f6aee7">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org024396d">1.1. Vector</a></li>
|
||||
<li><a href="#orga89584f">1.2. Matrix</a></li>
|
||||
<li><a href="#org0a74db2">1.3. Tensor</a></li>
|
||||
<li><a href="#org7a10f6d">1.4. Reshaping</a>
|
||||
<li><a href="#org30ad168">1.1. Vector</a></li>
|
||||
<li><a href="#orgbfb9003">1.2. Matrix</a></li>
|
||||
<li><a href="#org1b653a7">1.3. Tensor</a></li>
|
||||
<li><a href="#org46afadb">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org1a7d743">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org3e30cb0">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org45949c8">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org885e288">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org680301d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org2e34ca6">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org040ec10">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgb28480b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd5f7b52">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge103b00">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org93f820d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org36c8d20">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf9cffb">1.5. Access macros</a></li>
|
||||
<li><a href="#org1514ea9">1.6. Set all elements</a>
|
||||
<li><a href="#org8d90c06">1.5. Access macros</a></li>
|
||||
<li><a href="#org28f416a">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgb21ca0d">1.6.1. Vector</a></li>
|
||||
<li><a href="#orged53cce">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org16ffa1e">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org25f7753">1.6.1. Vector</a></li>
|
||||
<li><a href="#org1ff9d6d">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9b187af">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9135d45">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org4dd25af">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a7ab3d">2. Matrix operations</a>
|
||||
<li><a href="#org2d8c256">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3785a29">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org960bdf5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgd1240bc">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgec8a0c3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga2e4f92">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org73bc8de">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4ff4fba">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org394d4fa">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgaa82629">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orge54706a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org91c8254">2.5.1. C interface</a></li>
|
||||
<li><a href="#org95a6aca">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2d9182">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgd2b8d01">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a32f19" class="outline-2">
|
||||
<h2 id="org3a32f19">-</h2>
|
||||
<div class="outline-text-2" id="text-org3a32f19">
|
||||
<div id="outline-container-orgbd4f6b8" class="outline-2">
|
||||
<h2 id="orgbd4f6b8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbd4f6b8">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aace30" class="outline-2">
|
||||
<h2 id="org9aace30"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2f6aee7" class="outline-2">
|
||||
<h2 id="org2f6aee7"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org024396d" class="outline-3">
|
||||
<h3 id="org024396d"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org30ad168" class="outline-3">
|
||||
<h3 id="org30ad168"><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">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga89584f" class="outline-3">
|
||||
<h3 id="orga89584f"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgbfb9003" class="outline-3">
|
||||
<h3 id="orgbfb9003"><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">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a74db2" class="outline-3">
|
||||
<h3 id="org0a74db2"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org1b653a7" class="outline-3">
|
||||
<h3 id="org1b653a7"><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">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a10f6d" class="outline-3">
|
||||
<h3 id="org7a10f6d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org46afadb" class="outline-3">
|
||||
<h3 id="org46afadb"><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-org1a7d743" class="outline-4">
|
||||
<h4 id="org1a7d743"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org040ec10" class="outline-4">
|
||||
<h4 id="org040ec10"><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>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e30cb0" class="outline-4">
|
||||
<h4 id="org3e30cb0"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgb28480b" class="outline-4">
|
||||
<h4 id="orgb28480b"><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>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45949c8" class="outline-4">
|
||||
<h4 id="org45949c8"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgd5f7b52" class="outline-4">
|
||||
<h4 id="orgd5f7b52"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org885e288" class="outline-4">
|
||||
<h4 id="org885e288"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orge103b00" class="outline-4">
|
||||
<h4 id="orge103b00"><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>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org680301d" class="outline-4">
|
||||
<h4 id="org680301d"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org93f820d" class="outline-4">
|
||||
<h4 id="org93f820d"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e34ca6" class="outline-4">
|
||||
<h4 id="org2e34ca6"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org36c8d20" class="outline-4">
|
||||
<h4 id="org36c8d20"><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>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf9cffb" class="outline-3">
|
||||
<h3 id="orgbf9cffb"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org8d90c06" class="outline-3">
|
||||
<h3 id="org8d90c06"><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
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1514ea9" class="outline-3">
|
||||
<h3 id="org1514ea9"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org28f416a" class="outline-3">
|
||||
<h3 id="org28f416a"><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-orgb21ca0d" class="outline-4">
|
||||
<h4 id="orgb21ca0d"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org25f7753" class="outline-4">
|
||||
<h4 id="org25f7753"><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>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged53cce" class="outline-4">
|
||||
<h4 id="orged53cce"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org1ff9d6d" class="outline-4">
|
||||
<h4 id="org1ff9d6d"><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>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16ffa1e" class="outline-4">
|
||||
<h4 id="org16ffa1e"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org9b187af" class="outline-4">
|
||||
<h4 id="org9b187af"><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>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9135d45" class="outline-3">
|
||||
<h3 id="org9135d45"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org4dd25af" class="outline-3">
|
||||
<h3 id="org4dd25af"><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>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a7ab3d" class="outline-2">
|
||||
<h2 id="org0a7ab3d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org2d8c256" class="outline-2">
|
||||
<h2 id="org2d8c256"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3785a29" class="outline-3">
|
||||
<h3 id="org3785a29"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org73bc8de" class="outline-3">
|
||||
<h3 id="org73bc8de"><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:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orged8c13b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1383226" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org960bdf5" class="outline-3">
|
||||
<h3 id="org960bdf5"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org4ff4fba" class="outline-3">
|
||||
<h3 id="org4ff4fba"><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>
|
||||
@ -1022,7 +1022,7 @@ 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="org00bb03a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9ebab0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1240bc" class="outline-3">
|
||||
<h3 id="orgd1240bc"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org394d4fa" class="outline-3">
|
||||
<h3 id="org394d4fa"><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:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org7d3998a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1273481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec8a0c3" class="outline-3">
|
||||
<h3 id="orgec8a0c3"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgaa82629" class="outline-3">
|
||||
<h3 id="orgaa82629"><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
|
||||
@ -1334,7 +1334,7 @@ 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="org8232d6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a426ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2e4f92" class="outline-3">
|
||||
<h3 id="orga2e4f92"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orge54706a" class="outline-3">
|
||||
<h3 id="orge54706a"><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>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org7eab64e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b9ddb9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91c8254" class="outline-4">
|
||||
<h4 id="org91c8254"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org95a6aca" class="outline-4">
|
||||
<h4 id="org95a6aca"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2d9182" class="outline-3">
|
||||
<h3 id="orge2d9182"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgd2b8d01" class="outline-3">
|
||||
<h3 id="orgd2b8d01"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org93279d3">1. Context handling</a>
|
||||
<li><a href="#org0375374">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc1b8f0">1.1. Data structure</a></li>
|
||||
<li><a href="#org26009bf">1.2. Creation</a></li>
|
||||
<li><a href="#org76c7f35">1.3. Locking</a></li>
|
||||
<li><a href="#org50d55e1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge9253ff">1.5. Destroy</a></li>
|
||||
<li><a href="#org1292997">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfae161a">1.2. Creation</a></li>
|
||||
<li><a href="#orge401e87">1.3. Locking</a></li>
|
||||
<li><a href="#org10193de">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7bcf6df">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93279d3" class="outline-2">
|
||||
<h2 id="org93279d3"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org0375374" class="outline-2">
|
||||
<h2 id="org0375374"><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,
|
||||
@ -338,7 +338,7 @@ 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="orgfe92f92"><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="org6c7cc1f"><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>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc1b8f0" class="outline-3">
|
||||
<h3 id="orgbc1b8f0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1292997" class="outline-3">
|
||||
<h3 id="org1292997"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ 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="#org26009bf"><code>qmckl_context_create</code></a> <a href="#orge9253ff"><code>qmckl_context_destroy</code></a> and <a href="#org50d55e1"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgfae161a"><code>qmckl_context_create</code></a> <a href="#org7bcf6df"><code>qmckl_context_destroy</code></a> and <a href="#org10193de"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26009bf" class="outline-3">
|
||||
<h3 id="org26009bf"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgfae161a" class="outline-3">
|
||||
<h3 id="orgfae161a"><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.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org76c7f35" class="outline-3">
|
||||
<h3 id="org76c7f35"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orge401e87" class="outline-3">
|
||||
<h3 id="orge401e87"><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
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org50d55e1" class="outline-3">
|
||||
<h3 id="org50d55e1"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org10193de" class="outline-3">
|
||||
<h3 id="org10193de"><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
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge9253ff" class="outline-3">
|
||||
<h3 id="orge9253ff"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org7bcf6df" class="outline-3">
|
||||
<h3 id="org7bcf6df"><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.
|
||||
@ -469,7 +469,7 @@ 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: 2022-09-22 Thu 10:22</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6ff9c9a">1. Context</a>
|
||||
<li><a href="#org611b3cd">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd4f8ad">1.1. Data structure</a></li>
|
||||
<li><a href="#org80daeb2">1.2. Access functions</a></li>
|
||||
<li><a href="#org1d24caa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5db1a4e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgcf2f122">1.5. Test</a></li>
|
||||
<li><a href="#orgc387eca">1.1. Data structure</a></li>
|
||||
<li><a href="#org73893f7">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcfe68a4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org208af72">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgcb43215">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf58130e">2. Computation</a>
|
||||
<li><a href="#org51bc40a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org48e30e1">2.1. Determinant matrix</a>
|
||||
<li><a href="#org4468cde">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org454e3f5">2.1.1. Get</a></li>
|
||||
<li><a href="#org005db4c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd908e5f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org3e7861e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0ef6091">2.1.5. Test</a></li>
|
||||
<li><a href="#org0c7be1b">2.1.1. Get</a></li>
|
||||
<li><a href="#org26414a6">2.1.2. Provide</a></li>
|
||||
<li><a href="#org288bf81">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org8e88257">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgec1554e">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2510bca">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgda86980">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9cab86a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaf58848">2.2.2. Provide</a></li>
|
||||
<li><a href="#org380f9c2">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6804539">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4caeec9">2.2.1. Get</a></li>
|
||||
<li><a href="#org8eff036">2.2.2. Provide</a></li>
|
||||
<li><a href="#org17ceef7">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7759a00">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ff9c9a" class="outline-2">
|
||||
<h2 id="org6ff9c9a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org611b3cd" class="outline-2">
|
||||
<h2 id="org611b3cd"><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:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd4f8ad" class="outline-3">
|
||||
<h3 id="orgcd4f8ad"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc387eca" class="outline-3">
|
||||
<h3 id="orgc387eca"><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> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80daeb2" class="outline-3">
|
||||
<h3 id="org80daeb2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org73893f7" class="outline-3">
|
||||
<h3 id="org73893f7"><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
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d24caa" class="outline-3">
|
||||
<h3 id="org1d24caa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcfe68a4" class="outline-3">
|
||||
<h3 id="orgcfe68a4"><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
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5db1a4e" class="outline-3">
|
||||
<h3 id="org5db1a4e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org208af72" class="outline-3">
|
||||
<h3 id="org208af72"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgcf2f122" class="outline-3">
|
||||
<h3 id="orgcf2f122"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgcb43215" class="outline-3">
|
||||
<h3 id="orgcb43215"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf58130e" class="outline-2">
|
||||
<h2 id="orgf58130e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org51bc40a" class="outline-2">
|
||||
<h2 id="org51bc40a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org48e30e1" class="outline-3">
|
||||
<h3 id="org48e30e1"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org4468cde" class="outline-3">
|
||||
<h3 id="org4468cde"><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-org454e3f5" class="outline-4">
|
||||
<h4 id="org454e3f5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0c7be1b" class="outline-4">
|
||||
<h4 id="org0c7be1b"><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>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org005db4c" class="outline-4">
|
||||
<h4 id="org005db4c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org26414a6" class="outline-4">
|
||||
<h4 id="org26414a6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd908e5f" class="outline-4">
|
||||
<h4 id="orgd908e5f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org288bf81" class="outline-4">
|
||||
<h4 id="org288bf81"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8434fc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e9967e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e7861e" class="outline-4">
|
||||
<h4 id="org3e7861e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8e88257" class="outline-4">
|
||||
<h4 id="org8e88257"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org671fecd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b86c14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ef6091" class="outline-4">
|
||||
<h4 id="org0ef6091"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgec1554e" class="outline-4">
|
||||
<h4 id="orgec1554e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2510bca" class="outline-3">
|
||||
<h3 id="org2510bca"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgda86980" class="outline-3">
|
||||
<h3 id="orgda86980"><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-org9cab86a" class="outline-4">
|
||||
<h4 id="org9cab86a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4caeec9" class="outline-4">
|
||||
<h4 id="org4caeec9"><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>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf58848" class="outline-4">
|
||||
<h4 id="orgaf58848"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8eff036" class="outline-4">
|
||||
<h4 id="org8eff036"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org380f9c2" class="outline-4">
|
||||
<h4 id="org380f9c2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org17ceef7" class="outline-4">
|
||||
<h4 id="org17ceef7"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org6c9a31b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org028e7f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6804539" class="outline-4">
|
||||
<h4 id="org6804539"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7759a00" class="outline-4">
|
||||
<h4 id="org7759a00"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org81a9890" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2861f84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga98ba54">1. Squared distance</a>
|
||||
<li><a href="#org0d71478">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1845be5">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8baf2ac">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4727760">1.1.1. Performance</a></li>
|
||||
<li><a href="#org2cb5bb2">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61b775a">2. Distance</a>
|
||||
<li><a href="#org7ea495f">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8106267">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org12c27fe">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgace3e14">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org70132ee">2.1.2. C header</a></li>
|
||||
<li><a href="#org58e7e79">2.1.3. Source</a></li>
|
||||
<li><a href="#org3203ead">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge0a389f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4ae0218">2.1.2. C header</a></li>
|
||||
<li><a href="#org3f847e5">2.1.3. Source</a></li>
|
||||
<li><a href="#org592d10c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebec563">3. Rescaled Distance</a>
|
||||
<li><a href="#org9d1f46d">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7a1f21d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org5ce2832">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5d046fc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9e30936">3.1.2. C header</a></li>
|
||||
<li><a href="#org87234e6">3.1.3. Source</a></li>
|
||||
<li><a href="#org81dba37">3.1.4. Performance</a></li>
|
||||
<li><a href="#org47e915a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3979ae2">3.1.2. C header</a></li>
|
||||
<li><a href="#org8756d06">3.1.3. Source</a></li>
|
||||
<li><a href="#orga470bd7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f543ad">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org963d457">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4b75a2">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org474be94">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga98ba54" class="outline-2">
|
||||
<h2 id="orga98ba54"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org0d71478" class="outline-2">
|
||||
<h2 id="org0d71478"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1845be5" class="outline-3">
|
||||
<h3 id="org1845be5"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8baf2ac" class="outline-3">
|
||||
<h3 id="org8baf2ac"><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
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org458f620" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16d8d03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4727760" class="outline-4">
|
||||
<h4 id="org4727760"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org2cb5bb2" class="outline-4">
|
||||
<h4 id="org2cb5bb2"><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
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org61b775a" class="outline-2">
|
||||
<h2 id="org61b775a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org7ea495f" class="outline-2">
|
||||
<h2 id="org7ea495f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8106267" class="outline-3">
|
||||
<h3 id="org8106267"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org12c27fe" class="outline-3">
|
||||
<h3 id="org12c27fe"><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
|
||||
@ -693,7 +693,7 @@ 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="orgc497b4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57a3387" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgace3e14" class="outline-4">
|
||||
<h4 id="orgace3e14"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge0a389f" class="outline-4">
|
||||
<h4 id="orge0a389f"><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>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70132ee" class="outline-4">
|
||||
<h4 id="org70132ee"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4ae0218" class="outline-4">
|
||||
<h4 id="org4ae0218"><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> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58e7e79" class="outline-4">
|
||||
<h4 id="org58e7e79"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3f847e5" class="outline-4">
|
||||
<h4 id="org3f847e5"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3203ead" class="outline-4">
|
||||
<h4 id="org3203ead"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org592d10c" class="outline-4">
|
||||
<h4 id="org592d10c"><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.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebec563" class="outline-2">
|
||||
<h2 id="orgebec563"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org9d1f46d" class="outline-2">
|
||||
<h2 id="org9d1f46d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7a1f21d" class="outline-3">
|
||||
<h3 id="org7a1f21d"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org5ce2832" class="outline-3">
|
||||
<h3 id="org5ce2832"><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
|
||||
@ -1036,7 +1036,7 @@ 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="orgf825527" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd201b32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d046fc" class="outline-4">
|
||||
<h4 id="org5d046fc"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org47e915a" class="outline-4">
|
||||
<h4 id="org47e915a"><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>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e30936" class="outline-4">
|
||||
<h4 id="org9e30936"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3979ae2" class="outline-4">
|
||||
<h4 id="org3979ae2"><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> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87234e6" class="outline-4">
|
||||
<h4 id="org87234e6"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8756d06" class="outline-4">
|
||||
<h4 id="org8756d06"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81dba37" class="outline-4">
|
||||
<h4 id="org81dba37"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga470bd7" class="outline-4">
|
||||
<h4 id="orga470bd7"><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.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7f543ad" class="outline-2">
|
||||
<h2 id="org7f543ad"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org963d457" class="outline-2">
|
||||
<h2 id="org963d457"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc4b75a2" class="outline-3">
|
||||
<h3 id="orgc4b75a2"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org474be94" class="outline-3">
|
||||
<h3 id="org474be94"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ 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="org6bf5a6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf114a90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ 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: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org71538d4">1. Context</a>
|
||||
<li><a href="#org57f806b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4967553">1.1. Data structure</a></li>
|
||||
<li><a href="#org18442c0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgbbbf8b7">1.3. Access functions</a>
|
||||
<li><a href="#org4202c98">1.1. Data structure</a></li>
|
||||
<li><a href="#org1714035">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd46ce8e">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2db874">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbd3e40f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga2dc6f4">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org4dbcfae">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orga39b27b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org62c2843">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28bf80b">1.4. Test</a></li>
|
||||
<li><a href="#org8b77e43">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f7c186">2. Computation</a>
|
||||
<li><a href="#org6e16f2b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3840891">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org3e601f5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0d4f5fe">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaa2e729">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge02e42c">2.1.3. Test</a></li>
|
||||
<li><a href="#org94d18ae">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd994fb7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc0c5f5e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf6b8ef1">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgc4b119b">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2efa6a4">2.2.1. Get</a></li>
|
||||
<li><a href="#org9e7bd74">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge769a7a">2.2.3. Test</a></li>
|
||||
<li><a href="#org4c45857">2.2.1. Get</a></li>
|
||||
<li><a href="#org5cbfed5">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8d290cd">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org931ae75">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgd38087f">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga0a49f9">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbfdfce9">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb316ebb">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc2841a2">2.3.1. Get</a></li>
|
||||
<li><a href="#org843475b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org41bc118">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org66082a8">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org5ce0cff">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge1a0917">2.4.1. Get</a></li>
|
||||
<li><a href="#org63c869a">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgceb7067">2.4.3. Test</a></li>
|
||||
<li><a href="#orgfb6f32e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfb792f0">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6dc6f96">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33db442">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org5258c89">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71538d4" class="outline-2">
|
||||
<h2 id="org71538d4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org57f806b" class="outline-2">
|
||||
<h2 id="org57f806b"><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:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4967553" class="outline-3">
|
||||
<h3 id="org4967553"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4202c98" class="outline-3">
|
||||
<h3 id="org4202c98"><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">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18442c0" class="outline-3">
|
||||
<h3 id="org18442c0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1714035" class="outline-3">
|
||||
<h3 id="org1714035"><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
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbbf8b7" class="outline-3">
|
||||
<h3 id="orgbbbf8b7"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgd46ce8e" class="outline-3">
|
||||
<h3 id="orgd46ce8e"><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
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2db874" class="outline-4">
|
||||
<h4 id="orgb2db874"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org4dbcfae" class="outline-4">
|
||||
<h4 id="org4dbcfae"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd3e40f" class="outline-4">
|
||||
<h4 id="orgbd3e40f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orga39b27b" class="outline-4">
|
||||
<h4 id="orga39b27b"><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
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2dc6f4" class="outline-4">
|
||||
<h4 id="orga2dc6f4"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org62c2843" class="outline-4">
|
||||
<h4 id="org62c2843"><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
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28bf80b" class="outline-3">
|
||||
<h3 id="org28bf80b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8b77e43" class="outline-3">
|
||||
<h3 id="org8b77e43"><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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f7c186" class="outline-2">
|
||||
<h2 id="org4f7c186"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6e16f2b" class="outline-2">
|
||||
<h2 id="org6e16f2b"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3840891" class="outline-3">
|
||||
<h3 id="org3840891"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org3e601f5" class="outline-3">
|
||||
<h3 id="org3e601f5"><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-org0d4f5fe" class="outline-4">
|
||||
<h4 id="org0d4f5fe"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org94d18ae" class="outline-4">
|
||||
<h4 id="org94d18ae"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa2e729" class="outline-4">
|
||||
<h4 id="orgaa2e729"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd994fb7" class="outline-4">
|
||||
<h4 id="orgd994fb7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org94074e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org647050b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge02e42c" class="outline-4">
|
||||
<h4 id="orge02e42c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc0c5f5e" class="outline-4">
|
||||
<h4 id="orgc0c5f5e"><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>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6b8ef1" class="outline-3">
|
||||
<h3 id="orgf6b8ef1"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgc4b119b" class="outline-3">
|
||||
<h3 id="orgc4b119b"><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
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2efa6a4" class="outline-4">
|
||||
<h4 id="org2efa6a4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4c45857" class="outline-4">
|
||||
<h4 id="org4c45857"><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>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e7bd74" class="outline-4">
|
||||
<h4 id="org9e7bd74"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5cbfed5" class="outline-4">
|
||||
<h4 id="org5cbfed5"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgadad3dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e4a257" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge769a7a" class="outline-4">
|
||||
<h4 id="orge769a7a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8d290cd" class="outline-4">
|
||||
<h4 id="org8d290cd"><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];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org931ae75" class="outline-3">
|
||||
<h3 id="org931ae75"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgd38087f" class="outline-3">
|
||||
<h3 id="orgd38087f"><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-orga0a49f9" class="outline-4">
|
||||
<h4 id="orga0a49f9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc2841a2" class="outline-4">
|
||||
<h4 id="orgc2841a2"><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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfdfce9" class="outline-4">
|
||||
<h4 id="orgbfdfce9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org843475b" class="outline-4">
|
||||
<h4 id="org843475b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org52d074d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd64e9e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb316ebb" class="outline-4">
|
||||
<h4 id="orgb316ebb"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org41bc118" class="outline-4">
|
||||
<h4 id="org41bc118"><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">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66082a8" class="outline-3">
|
||||
<h3 id="org66082a8"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org5ce0cff" class="outline-3">
|
||||
<h3 id="org5ce0cff"><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
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a0917" class="outline-4">
|
||||
<h4 id="orge1a0917"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb6f32e" class="outline-4">
|
||||
<h4 id="orgfb6f32e"><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>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63c869a" class="outline-4">
|
||||
<h4 id="org63c869a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfb792f0" class="outline-4">
|
||||
<h4 id="orgfb792f0"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org3c444f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d0a83f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceb7067" class="outline-4">
|
||||
<h4 id="orgceb7067"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6dc6f96" class="outline-4">
|
||||
<h4 id="org6dc6f96"><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];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33db442" class="outline-3">
|
||||
<h3 id="org33db442"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org5258c89" class="outline-3">
|
||||
<h3 id="org5258c89"><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: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orged0b9c2">-</a></li>
|
||||
<li><a href="#org953906a">1. Decoding errors</a></li>
|
||||
<li><a href="#org201e64c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb9d42a7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdaa757c">4. Get the error</a></li>
|
||||
<li><a href="#orgd1c136e">5. Failing</a></li>
|
||||
<li><a href="#orgd48084d">6. Last error</a>
|
||||
<li><a href="#org1b21fae">-</a></li>
|
||||
<li><a href="#orgcd527d1">1. Decoding errors</a></li>
|
||||
<li><a href="#org27ef718">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf31a6b1">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org7cf45fd">4. Get the error</a></li>
|
||||
<li><a href="#org99d48ce">5. Failing</a></li>
|
||||
<li><a href="#orgb5d2c21">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org5916b28">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org7b8bf67">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org459ee76">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgcac5995">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org46cea87">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org849204d">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged0b9c2" class="outline-2">
|
||||
<h2 id="orged0b9c2">-</h2>
|
||||
<div class="outline-text-2" id="text-orged0b9c2">
|
||||
<div id="outline-container-org1b21fae" class="outline-2">
|
||||
<h2 id="org1b21fae">-</h2>
|
||||
<div class="outline-text-2" id="text-org1b21fae">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ 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="orgab9261a"><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="orgf3141df"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org64d2ffb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc0cce5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org953906a" class="outline-2">
|
||||
<h2 id="org953906a"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgcd527d1" class="outline-2">
|
||||
<h2 id="orgcd527d1"><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
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org201e64c" class="outline-2">
|
||||
<h2 id="org201e64c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org27ef718" class="outline-2">
|
||||
<h2 id="org27ef718"><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
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d42a7" class="outline-2">
|
||||
<h2 id="orgb9d42a7"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgf31a6b1" class="outline-2">
|
||||
<h2 id="orgf31a6b1"><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>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdaa757c" class="outline-2">
|
||||
<h2 id="orgdaa757c"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org7cf45fd" class="outline-2">
|
||||
<h2 id="org7cf45fd"><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
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd1c136e" class="outline-2">
|
||||
<h2 id="orgd1c136e"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org99d48ce" class="outline-2">
|
||||
<h2 id="org99d48ce"><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
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd48084d" class="outline-2">
|
||||
<h2 id="orgd48084d"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgb5d2c21" class="outline-2">
|
||||
<h2 id="orgb5d2c21"><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>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5916b28" class="outline-3">
|
||||
<h3 id="org5916b28"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org7b8bf67" class="outline-3">
|
||||
<h3 id="org7b8bf67"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org459ee76" class="outline-2">
|
||||
<h2 id="org459ee76"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgcac5995" class="outline-2">
|
||||
<h2 id="orgcac5995"><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
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46cea87" class="outline-3">
|
||||
<h3 id="org46cea87"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org849204d" class="outline-3">
|
||||
<h3 id="org849204d"><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: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd81339d">1. Python</a>
|
||||
<li><a href="#org433c3e9">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgc332aee">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org8c0ab8b">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org975fee4">2. Fortran</a>
|
||||
<li><a href="#org4f3e1c8">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org3f69904">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8a234a4">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org5f5b1bb">2.1. Checking errors</a></li>
|
||||
<li><a href="#org5b3222c">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd81339d" class="outline-2">
|
||||
<h2 id="orgd81339d"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org433c3e9" class="outline-2">
|
||||
<h2 id="org433c3e9"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc332aee" class="outline-3">
|
||||
<h3 id="orgc332aee"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org8c0ab8b" class="outline-3">
|
||||
<h3 id="org8c0ab8b"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org975fee4" class="outline-2">
|
||||
<h2 id="org975fee4"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org4f3e1c8" class="outline-2">
|
||||
<h2 id="org4f3e1c8"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3f69904" class="outline-3">
|
||||
<h3 id="org3f69904"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org5f5b1bb" class="outline-3">
|
||||
<h3 id="org5f5b1bb"><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
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org1fbd6f0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org0f8ddc0"><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>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a234a4" class="outline-3">
|
||||
<h3 id="org8a234a4"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org5b3222c" class="outline-3">
|
||||
<h3 id="org5b3222c"><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
|
||||
@ -781,7 +781,7 @@ 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: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org806d18b">1. Context</a>
|
||||
<li><a href="#org9591671">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd439ff8">1.1. Data structure</a></li>
|
||||
<li><a href="#org1eb6cbf">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd7384ab">2. Computation</a>
|
||||
<li><a href="#org43ee2b3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd1857d">2.1. Kinetic energy</a>
|
||||
<li><a href="#org0163626">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga489d96">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfb68be9">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge252464">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga59532b">2.1.4. Test</a></li>
|
||||
<li><a href="#orgbfa15a6">2.1.1. Get</a></li>
|
||||
<li><a href="#org522f263">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga8d616e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgb1a6223">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4dc9a0f">2.2. Potential energy</a>
|
||||
<li><a href="#org42246aa">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga55f8d7">2.2.1. Get</a></li>
|
||||
<li><a href="#org9bc77e1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9777c26">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgfc330e1">2.2.4. Test</a></li>
|
||||
<li><a href="#org24d3230">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdfa0e12">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7291ff0">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org07066fc">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb44eebf">2.3. Local energy</a>
|
||||
<li><a href="#orgdfc1a0a">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3fd6f2c">2.3.1. Get</a></li>
|
||||
<li><a href="#org63f664b">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgfad22aa">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdfa2425">2.3.4. Test</a></li>
|
||||
<li><a href="#orgec6d691">2.3.1. Get</a></li>
|
||||
<li><a href="#org993daa9">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7a60ec1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb7fad0a">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde46def">2.4. Drift vector</a>
|
||||
<li><a href="#orgef75be8">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org0406464">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd4fbc7c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga34b59b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org9bf8701">2.4.4. Test</a></li>
|
||||
<li><a href="#org1a547e7">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb277979">2.4.2. Provide</a></li>
|
||||
<li><a href="#org65c37fe">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5e1dd83">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org806d18b" class="outline-2">
|
||||
<h2 id="org806d18b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9591671" class="outline-2">
|
||||
<h2 id="org9591671"><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:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd439ff8" class="outline-3">
|
||||
<h3 id="orgd439ff8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1eb6cbf" class="outline-3">
|
||||
<h3 id="org1eb6cbf"><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> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7384ab" class="outline-2">
|
||||
<h2 id="orgd7384ab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org43ee2b3" class="outline-2">
|
||||
<h2 id="org43ee2b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfd1857d" class="outline-3">
|
||||
<h3 id="orgfd1857d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org0163626" class="outline-3">
|
||||
<h3 id="org0163626"><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:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga489d96" class="outline-4">
|
||||
<h4 id="orga489d96"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbfa15a6" class="outline-4">
|
||||
<h4 id="orgbfa15a6"><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>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb68be9" class="outline-4">
|
||||
<h4 id="orgfb68be9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org522f263" class="outline-4">
|
||||
<h4 id="org522f263"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge252464" class="outline-4">
|
||||
<h4 id="orge252464"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga8d616e" class="outline-4">
|
||||
<h4 id="orga8d616e"><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="org0e1cc2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5508a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga59532b" class="outline-4">
|
||||
<h4 id="orga59532b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgb1a6223" class="outline-4">
|
||||
<h4 id="orgb1a6223"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4dc9a0f" class="outline-3">
|
||||
<h3 id="org4dc9a0f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org42246aa" class="outline-3">
|
||||
<h3 id="org42246aa"><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
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga55f8d7" class="outline-4">
|
||||
<h4 id="orga55f8d7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org24d3230" class="outline-4">
|
||||
<h4 id="org24d3230"><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>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc77e1" class="outline-4">
|
||||
<h4 id="org9bc77e1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdfa0e12" class="outline-4">
|
||||
<h4 id="orgdfa0e12"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9777c26" class="outline-4">
|
||||
<h4 id="org9777c26"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org7291ff0" class="outline-4">
|
||||
<h4 id="org7291ff0"><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="orgdb3f428" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcdcf9e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc330e1" class="outline-4">
|
||||
<h4 id="orgfc330e1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org07066fc" class="outline-4">
|
||||
<h4 id="org07066fc"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb44eebf" class="outline-3">
|
||||
<h3 id="orgb44eebf"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgdfc1a0a" class="outline-3">
|
||||
<h3 id="orgdfc1a0a"><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.
|
||||
@ -967,8 +967,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3fd6f2c" class="outline-4">
|
||||
<h4 id="org3fd6f2c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgec6d691" class="outline-4">
|
||||
<h4 id="orgec6d691"><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>);
|
||||
@ -977,14 +977,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63f664b" class="outline-4">
|
||||
<h4 id="org63f664b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org993daa9" class="outline-4">
|
||||
<h4 id="org993daa9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfad22aa" class="outline-4">
|
||||
<h4 id="orgfad22aa"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org7a60ec1" class="outline-4">
|
||||
<h4 id="org7a60ec1"><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="org91882a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9ec318" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1080,12 +1080,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfa2425" class="outline-4">
|
||||
<h4 id="orgdfa2425"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgb7fad0a" class="outline-4">
|
||||
<h4 id="orgb7fad0a"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgde46def" class="outline-3">
|
||||
<h3 id="orgde46def"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgef75be8" class="outline-3">
|
||||
<h3 id="orgef75be8"><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
|
||||
@ -1099,8 +1099,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0406464" class="outline-4">
|
||||
<h4 id="org0406464"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org1a547e7" class="outline-4">
|
||||
<h4 id="org1a547e7"><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>);
|
||||
@ -1109,14 +1109,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4fbc7c" class="outline-4">
|
||||
<h4 id="orgd4fbc7c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb277979" class="outline-4">
|
||||
<h4 id="orgb277979"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga34b59b" class="outline-4">
|
||||
<h4 id="orga34b59b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org65c37fe" class="outline-4">
|
||||
<h4 id="org65c37fe"><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="orgc3639a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce659d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,15 +1337,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bf8701" class="outline-4">
|
||||
<h4 id="org9bf8701"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org5e1dd83" class="outline-4">
|
||||
<h4 id="org5e1dd83"><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: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org323e1f8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd12b1dc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgbff5395">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2ec91a4">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgfdab8b3">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org791f0fd">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org704c5e6">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1b80c2a">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org323e1f8" class="outline-2">
|
||||
<h2 id="org323e1f8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgfdab8b3" class="outline-2">
|
||||
<h2 id="orgfdab8b3"><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
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd12b1dc" class="outline-2">
|
||||
<h2 id="orgd12b1dc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org791f0fd" class="outline-2">
|
||||
<h2 id="org791f0fd"><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
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbff5395" class="outline-2">
|
||||
<h2 id="orgbff5395"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org704c5e6" class="outline-2">
|
||||
<h2 id="org704c5e6"><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
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2ec91a4" class="outline-2">
|
||||
<h2 id="org2ec91a4"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org1b80c2a" class="outline-2">
|
||||
<h2 id="org1b80c2a"><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
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge5c6df7">1. Context</a>
|
||||
<li><a href="#org9ba851f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org82ad025">1.1. Data structure</a></li>
|
||||
<li><a href="#org0b435f9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga3276d1">1.3. Access functions</a>
|
||||
<li><a href="#org7807cee">1.1. Data structure</a></li>
|
||||
<li><a href="#org8564fa9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb21c720">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9e5e1ef">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orge28217d">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94fa6a0">1.4. Update</a>
|
||||
<li><a href="#orgb48b711">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orga51211c">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org5dc1c64">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf70f26">2. Computation</a>
|
||||
<li><a href="#org74ed1a1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga5ce16d">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org03bbb3f">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga4d613e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb2d9323">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6e61e3f">2.1.3. Compute</a></li>
|
||||
<li><a href="#orge07dd8b">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org29cc82f">2.1.1. Get</a></li>
|
||||
<li><a href="#org32b179d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org08a1b36">2.1.3. Compute</a></li>
|
||||
<li><a href="#org42e9e30">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga76811b">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org3e73b66">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org114ec69">2.2.1. Get</a></li>
|
||||
<li><a href="#org7f15c52">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgab924c2">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgee97332">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org2117e7c">2.2.1. Get</a></li>
|
||||
<li><a href="#org8ae3afb">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga5b3cb6">2.2.3. Compute</a></li>
|
||||
<li><a href="#org424661d">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org716ee40">2.3. Test</a></li>
|
||||
<li><a href="#org7370c3c">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5c6df7" class="outline-2">
|
||||
<h2 id="orge5c6df7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9ba851f" class="outline-2">
|
||||
<h2 id="org9ba851f"><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:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82ad025" class="outline-3">
|
||||
<h3 id="org82ad025"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7807cee" class="outline-3">
|
||||
<h3 id="org7807cee"><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> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b435f9" class="outline-3">
|
||||
<h3 id="org0b435f9"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8564fa9" class="outline-3">
|
||||
<h3 id="org8564fa9"><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
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3276d1" class="outline-3">
|
||||
<h3 id="orga3276d1"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgb21c720" class="outline-3">
|
||||
<h3 id="orgb21c720"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5e1ef" class="outline-4">
|
||||
<h4 id="org9e5e1ef"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orge28217d" class="outline-4">
|
||||
<h4 id="orge28217d"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94fa6a0" class="outline-3">
|
||||
<h3 id="org94fa6a0"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orgb48b711" class="outline-3">
|
||||
<h3 id="orgb48b711"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga51211c" class="outline-4">
|
||||
<h4 id="orga51211c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org5dc1c64" class="outline-4">
|
||||
<h4 id="org5dc1c64"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf70f26" class="outline-2">
|
||||
<h2 id="orgbf70f26"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org74ed1a1" class="outline-2">
|
||||
<h2 id="org74ed1a1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga5ce16d" class="outline-3">
|
||||
<h3 id="orga5ce16d"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org03bbb3f" class="outline-3">
|
||||
<h3 id="org03bbb3f"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orga4d613e" class="outline-4">
|
||||
<h4 id="orga4d613e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org29cc82f" class="outline-4">
|
||||
<h4 id="org29cc82f"><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>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2d9323" class="outline-4">
|
||||
<h4 id="orgb2d9323"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org32b179d" class="outline-4">
|
||||
<h4 id="org32b179d"><span class="section-number-4">2.1.2</span> Provide</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e61e3f" class="outline-4">
|
||||
<h4 id="org6e61e3f"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org08a1b36" class="outline-4">
|
||||
<h4 id="org08a1b36"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org171f436" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1159972" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge07dd8b" class="outline-4">
|
||||
<h4 id="orge07dd8b"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org42e9e30" class="outline-4">
|
||||
<h4 id="org42e9e30"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga76811b" class="outline-3">
|
||||
<h3 id="orga76811b"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org3e73b66" class="outline-3">
|
||||
<h3 id="org3e73b66"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org114ec69" class="outline-4">
|
||||
<h4 id="org114ec69"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2117e7c" class="outline-4">
|
||||
<h4 id="org2117e7c"><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>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f15c52" class="outline-4">
|
||||
<h4 id="org7f15c52"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8ae3afb" class="outline-4">
|
||||
<h4 id="org8ae3afb"><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_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab924c2" class="outline-4">
|
||||
<h4 id="orgab924c2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orga5b3cb6" class="outline-4">
|
||||
<h4 id="orga5b3cb6"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4513f4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8593a54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee97332" class="outline-4">
|
||||
<h4 id="orgee97332"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org424661d" class="outline-4">
|
||||
<h4 id="org424661d"><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
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org716ee40" class="outline-3">
|
||||
<h3 id="org716ee40"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org7370c3c" class="outline-3">
|
||||
<h3 id="org7370c3c"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org313e6ac">1. Context</a>
|
||||
<li><a href="#org6a7ad94">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org694c7cd">1.1. Data structure</a></li>
|
||||
<li><a href="#org2f49bc9">1.2. Access functions</a></li>
|
||||
<li><a href="#org8d48c78">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8a83755">1.4. Test</a></li>
|
||||
<li><a href="#org0430a25">1.1. Data structure</a></li>
|
||||
<li><a href="#org22f76b7">1.2. Access functions</a></li>
|
||||
<li><a href="#org9de07af">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e1061b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80a39a1">2. Computation</a>
|
||||
<li><a href="#org01ea58f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgde25516">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org2da0641">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org36f1d2d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfab9988">2.1.2. Compute</a></li>
|
||||
<li><a href="#org773ee26">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf63b122">2.1.1. Get</a></li>
|
||||
<li><a href="#org91cf998">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7d2de0b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd7d77a">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org1a5a894">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3498e79">2.2.1. Get</a></li>
|
||||
<li><a href="#org44bd0b8">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1ff3231">2.2.3. Test</a></li>
|
||||
<li><a href="#org348e415">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd992038">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9bd1cae">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org313e6ac" class="outline-2">
|
||||
<h2 id="org313e6ac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6a7ad94" class="outline-2">
|
||||
<h2 id="org6a7ad94"><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:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org694c7cd" class="outline-3">
|
||||
<h3 id="org694c7cd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0430a25" class="outline-3">
|
||||
<h3 id="org0430a25"><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> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f49bc9" class="outline-3">
|
||||
<h3 id="org2f49bc9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org22f76b7" class="outline-3">
|
||||
<h3 id="org22f76b7"><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
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d48c78" class="outline-3">
|
||||
<h3 id="org8d48c78"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9de07af" class="outline-3">
|
||||
<h3 id="org9de07af"><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
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a83755" class="outline-3">
|
||||
<h3 id="org8a83755"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1e1061b" class="outline-3">
|
||||
<h3 id="org1e1061b"><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;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80a39a1" class="outline-2">
|
||||
<h2 id="org80a39a1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org01ea58f" class="outline-2">
|
||||
<h2 id="org01ea58f"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde25516" class="outline-3">
|
||||
<h3 id="orgde25516"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org2da0641" class="outline-3">
|
||||
<h3 id="org2da0641"><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-org36f1d2d" class="outline-4">
|
||||
<h4 id="org36f1d2d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf63b122" class="outline-4">
|
||||
<h4 id="orgf63b122"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfab9988" class="outline-4">
|
||||
<h4 id="orgfab9988"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org91cf998" class="outline-4">
|
||||
<h4 id="org91cf998"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org45b66cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99dd04b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org773ee26" class="outline-4">
|
||||
<h4 id="org773ee26"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7d2de0b" class="outline-4">
|
||||
<h4 id="org7d2de0b"><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>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd7d77a" class="outline-3">
|
||||
<h3 id="orgdd7d77a"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org1a5a894" class="outline-3">
|
||||
<h3 id="org1a5a894"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3498e79" class="outline-4">
|
||||
<h4 id="org3498e79"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org348e415" class="outline-4">
|
||||
<h4 id="org348e415"><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>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44bd0b8" class="outline-4">
|
||||
<h4 id="org44bd0b8"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd992038" class="outline-4">
|
||||
<h4 id="orgd992038"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1eb83b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0be5342" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ff3231" class="outline-4">
|
||||
<h4 id="org1ff3231"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9bd1cae" class="outline-4">
|
||||
<h4 id="org9bd1cae"><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>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2fb430a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4d9957a">2. Precision</a></li>
|
||||
<li><a href="#orga077232">3. Range</a></li>
|
||||
<li><a href="#org0e9280d">4. Helper functions</a></li>
|
||||
<li><a href="#org58a57fc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org531b0eb">2. Precision</a></li>
|
||||
<li><a href="#org33568c4">3. Range</a></li>
|
||||
<li><a href="#orge703d54">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fb430a" class="outline-2">
|
||||
<h2 id="org2fb430a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org58a57fc" class="outline-2">
|
||||
<h2 id="org58a57fc"><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
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orga6562ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9061ff9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d9957a" class="outline-2">
|
||||
<h2 id="org4d9957a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org531b0eb" class="outline-2">
|
||||
<h2 id="org531b0eb"><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
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga077232" class="outline-2">
|
||||
<h2 id="orga077232"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org33568c4" class="outline-2">
|
||||
<h2 id="org33568c4"><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
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0e9280d" class="outline-2">
|
||||
<h2 id="org0e9280d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orge703d54" class="outline-2">
|
||||
<h2 id="orge703d54"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd0ce118">1. Context</a>
|
||||
<li><a href="#orgcb8b13e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfe9bf2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd8a7d4c">1.2. Access functions</a>
|
||||
<li><a href="#orgb9d84df">1.1. Data structure</a></li>
|
||||
<li><a href="#org9d37e41">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf172bc1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org520a5d8">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgee53dd9">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd28bf85">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf20d6c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4d08d40">1.4. Test</a></li>
|
||||
<li><a href="#orgdb9c413">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org75dde68">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0ce118" class="outline-2">
|
||||
<h2 id="orgd0ce118"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcb8b13e" class="outline-2">
|
||||
<h2 id="orgcb8b13e"><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:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfe9bf2" class="outline-3">
|
||||
<h3 id="orgbfe9bf2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb9d84df" class="outline-3">
|
||||
<h3 id="orgb9d84df"><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> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8a7d4c" class="outline-3">
|
||||
<h3 id="orgd8a7d4c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9d37e41" class="outline-3">
|
||||
<h3 id="org9d37e41"><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
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf172bc1" class="outline-4">
|
||||
<h4 id="orgf172bc1"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgee53dd9" class="outline-4">
|
||||
<h4 id="orgee53dd9"><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.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org520a5d8" class="outline-4">
|
||||
<h4 id="org520a5d8"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgd28bf85" class="outline-4">
|
||||
<h4 id="orgd28bf85"><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).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbf20d6c" class="outline-3">
|
||||
<h3 id="orgbf20d6c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdb9c413" class="outline-3">
|
||||
<h3 id="orgdb9c413"><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
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4d08d40" class="outline-3">
|
||||
<h3 id="org4d08d40"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org75dde68" class="outline-3">
|
||||
<h3 id="org75dde68"><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>*/
|
||||
@ -695,7 +695,7 @@ 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: 2022-09-22 Thu 10:21</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org76e590f">1. Headers</a></li>
|
||||
<li><a href="#org7a1a81a">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org4f932d1">1. Headers</a></li>
|
||||
<li><a href="#orgc418937">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5958ec6">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org9f45398">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8de061b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf39d4b7">2.1.2. C header</a></li>
|
||||
<li><a href="#org77c7273">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf718aa5">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4407fde">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org393b4bd">2.1.2. C header</a></li>
|
||||
<li><a href="#org7dcdde6">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf753a6e">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77e590f">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgc93afc9">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org9a236de">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orga63c705">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgac67002">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e28ac6">3.1.2. C header</a></li>
|
||||
<li><a href="#org6c435a4">3.1.3. C source</a></li>
|
||||
<li><a href="#orgee43b8b">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb995bf1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8115d55">3.1.2. C header</a></li>
|
||||
<li><a href="#org27a27fa">3.1.3. C source</a></li>
|
||||
<li><a href="#org490e255">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8504ed">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgdce4e7e">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb4d0af">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org0ba3ec2">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb2ca859">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfff88b8">4.1.2. C header</a></li>
|
||||
<li><a href="#org6828681">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb5d0073">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org3007ae4">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdc1d038">4.1.2. C header</a></li>
|
||||
<li><a href="#orga9aafb2">4.1.3. C source</a></li>
|
||||
<li><a href="#org7aef445">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org175e03f">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org4506739">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge7df1f9">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org34d78bc">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgde4217c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org8c7a8b2">5.1.2. C header</a></li>
|
||||
<li><a href="#orgde0cf28">5.1.3. C source</a></li>
|
||||
<li><a href="#orgc05b1d2">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgaa5c0c1">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org95882fc">5.1.2. C header</a></li>
|
||||
<li><a href="#org6842372">5.1.3. C source</a></li>
|
||||
<li><a href="#org0bec757">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a2c88e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org3d63388">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org7267463">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orga5db518">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc42e711">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org7e22908">6.1.2. C header</a></li>
|
||||
<li><a href="#org4286ce1">6.1.3. C source</a></li>
|
||||
<li><a href="#org2ce90b9">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org7f8fd28">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org9d989d7">6.1.2. C header</a></li>
|
||||
<li><a href="#org1bb4d5b">6.1.3. C source</a></li>
|
||||
<li><a href="#org739667c">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1242a7">7. Helper Functions</a>
|
||||
<li><a href="#orga404f98">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8fc161f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc0a3215">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga558926">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org3ddbbe2">7.1.2. C header</a></li>
|
||||
<li><a href="#org3898092">7.1.3. C source</a></li>
|
||||
<li><a href="#org2593b28">7.1.4. Performance</a></li>
|
||||
<li><a href="#org0dfe8ec">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge8813e9">7.1.2. C header</a></li>
|
||||
<li><a href="#org9722c39">7.1.3. C source</a></li>
|
||||
<li><a href="#orgf719739">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc98d35e">8. End of files</a></li>
|
||||
<li><a href="#orgbdb7647">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76e590f" class="outline-2">
|
||||
<h2 id="org76e590f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org4f932d1" class="outline-2">
|
||||
<h2 id="org4f932d1"><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>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a1a81a" class="outline-2">
|
||||
<h2 id="org7a1a81a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc418937" class="outline-2">
|
||||
<h2 id="orgc418937"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5958ec6" class="outline-3">
|
||||
<h3 id="org5958ec6"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org9f45398" class="outline-3">
|
||||
<h3 id="org9f45398"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org07a898f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org267fb97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8de061b" class="outline-4">
|
||||
<h4 id="org8de061b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4407fde" class="outline-4">
|
||||
<h4 id="org4407fde"><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>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf39d4b7" class="outline-4">
|
||||
<h4 id="orgf39d4b7"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org393b4bd" class="outline-4">
|
||||
<h4 id="org393b4bd"><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_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77c7273" class="outline-4">
|
||||
<h4 id="org77c7273"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7dcdde6" class="outline-4">
|
||||
<h4 id="org7dcdde6"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf718aa5" class="outline-4">
|
||||
<h4 id="orgf718aa5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf753a6e" class="outline-4">
|
||||
<h4 id="orgf753a6e"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77e590f" class="outline-2">
|
||||
<h2 id="org77e590f"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgc93afc9" class="outline-2">
|
||||
<h2 id="orgc93afc9"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9a236de" class="outline-3">
|
||||
<h3 id="org9a236de"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orga63c705" class="outline-3">
|
||||
<h3 id="orga63c705"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org8955e36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f34675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac67002" class="outline-4">
|
||||
<h4 id="orgac67002"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb995bf1" class="outline-4">
|
||||
<h4 id="orgb995bf1"><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>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e28ac6" class="outline-4">
|
||||
<h4 id="org8e28ac6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8115d55" class="outline-4">
|
||||
<h4 id="org8115d55"><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_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c435a4" class="outline-4">
|
||||
<h4 id="org6c435a4"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org27a27fa" class="outline-4">
|
||||
<h4 id="org27a27fa"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee43b8b" class="outline-4">
|
||||
<h4 id="orgee43b8b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org490e255" class="outline-4">
|
||||
<h4 id="org490e255"><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 most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8504ed" class="outline-2">
|
||||
<h2 id="orga8504ed"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgdce4e7e" class="outline-2">
|
||||
<h2 id="orgdce4e7e"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgcb4d0af" class="outline-3">
|
||||
<h3 id="orgcb4d0af"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org0ba3ec2" class="outline-3">
|
||||
<h3 id="org0ba3ec2"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgb17fd52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6b391e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2ca859" class="outline-4">
|
||||
<h4 id="orgb2ca859"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3007ae4" class="outline-4">
|
||||
<h4 id="org3007ae4"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfff88b8" class="outline-4">
|
||||
<h4 id="orgfff88b8"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdc1d038" class="outline-4">
|
||||
<h4 id="orgdc1d038"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6828681" class="outline-4">
|
||||
<h4 id="org6828681"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga9aafb2" class="outline-4">
|
||||
<h4 id="orga9aafb2"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d0073" class="outline-4">
|
||||
<h4 id="orgb5d0073"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7aef445" class="outline-4">
|
||||
<h4 id="org7aef445"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org175e03f" class="outline-2">
|
||||
<h2 id="org175e03f"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org4506739" class="outline-2">
|
||||
<h2 id="org4506739"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orge7df1f9" class="outline-3">
|
||||
<h3 id="orge7df1f9"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org34d78bc" class="outline-3">
|
||||
<h3 id="org34d78bc"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org4aeb248" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org845d6f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgde4217c" class="outline-4">
|
||||
<h4 id="orgde4217c"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaa5c0c1" class="outline-4">
|
||||
<h4 id="orgaa5c0c1"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c7a8b2" class="outline-4">
|
||||
<h4 id="org8c7a8b2"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org95882fc" class="outline-4">
|
||||
<h4 id="org95882fc"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde0cf28" class="outline-4">
|
||||
<h4 id="orgde0cf28"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6842372" class="outline-4">
|
||||
<h4 id="org6842372"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc05b1d2" class="outline-4">
|
||||
<h4 id="orgc05b1d2"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0bec757" class="outline-4">
|
||||
<h4 id="org0bec757"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a2c88e" class="outline-2">
|
||||
<h2 id="org6a2c88e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org3d63388" class="outline-2">
|
||||
<h2 id="org3d63388"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org7267463" class="outline-3">
|
||||
<h3 id="org7267463"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orga5db518" class="outline-3">
|
||||
<h3 id="orga5db518"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orge4b1f82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44bfce5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc42e711" class="outline-4">
|
||||
<h4 id="orgc42e711"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7f8fd28" class="outline-4">
|
||||
<h4 id="org7f8fd28"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e22908" class="outline-4">
|
||||
<h4 id="org7e22908"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9d989d7" class="outline-4">
|
||||
<h4 id="org9d989d7"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4286ce1" class="outline-4">
|
||||
<h4 id="org4286ce1"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1bb4d5b" class="outline-4">
|
||||
<h4 id="org1bb4d5b"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ce90b9" class="outline-4">
|
||||
<h4 id="org2ce90b9"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org739667c" class="outline-4">
|
||||
<h4 id="org739667c"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1242a7" class="outline-2">
|
||||
<h2 id="orgf1242a7"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orga404f98" class="outline-2">
|
||||
<h2 id="orga404f98"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc161f" class="outline-3">
|
||||
<h3 id="org8fc161f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc0a3215" class="outline-3">
|
||||
<h3 id="orgc0a3215"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org1391a31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15613d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga558926" class="outline-4">
|
||||
<h4 id="orga558926"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0dfe8ec" class="outline-4">
|
||||
<h4 id="org0dfe8ec"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ddbbe2" class="outline-4">
|
||||
<h4 id="org3ddbbe2"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge8813e9" class="outline-4">
|
||||
<h4 id="orge8813e9"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3898092" class="outline-4">
|
||||
<h4 id="org3898092"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9722c39" class="outline-4">
|
||||
<h4 id="org9722c39"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2593b28" class="outline-4">
|
||||
<h4 id="org2593b28"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf719739" class="outline-4">
|
||||
<h4 id="orgf719739"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc98d35e" class="outline-2">
|
||||
<h2 id="orgc98d35e"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgbdb7647" class="outline-2">
|
||||
<h2 id="orgbdb7647"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<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);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<!-- 2022-09-22 Thu 14:46 -->
|
||||
<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>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga8acd34">1. CHBrClF</a>
|
||||
<li><a href="#org6cef63a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orge763855">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd90a1ca">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org60b19df">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org07ae7f6">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org1f8c57c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1a8c166">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgdf6f678">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org77dec7b">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43de70d">2. N2</a>
|
||||
<li><a href="#org0435147">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdd1aee">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgebffb8c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6aa1640">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org138cc42">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgfad6cba">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org44c0485">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8acd34" class="outline-2">
|
||||
<h2 id="orga8acd34"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6cef63a" class="outline-2">
|
||||
<h2 id="org6cef63a"><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,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge763855" class="outline-3">
|
||||
<h3 id="orge763855"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1f8c57c" class="outline-3">
|
||||
<h3 id="org1f8c57c"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90a1ca" class="outline-3">
|
||||
<h3 id="orgd90a1ca"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org1a8c166" class="outline-3">
|
||||
<h3 id="org1a8c166"><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
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60b19df" class="outline-3">
|
||||
<h3 id="org60b19df"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgdf6f678" class="outline-3">
|
||||
<h3 id="orgdf6f678"><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)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07ae7f6" class="outline-3">
|
||||
<h3 id="org07ae7f6"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org77dec7b" class="outline-3">
|
||||
<h3 id="org77dec7b"><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.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43de70d" class="outline-2">
|
||||
<h2 id="org43de70d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org0435147" class="outline-2">
|
||||
<h2 id="org0435147"><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
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdd1aee" class="outline-3">
|
||||
<h3 id="orgcdd1aee"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org138cc42" class="outline-3">
|
||||
<h3 id="org138cc42"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebffb8c" class="outline-3">
|
||||
<h3 id="orgebffb8c"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgfad6cba" class="outline-3">
|
||||
<h3 id="orgfad6cba"><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.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aa1640" class="outline-3">
|
||||
<h3 id="org6aa1640"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org44c0485" class="outline-3">
|
||||
<h3 id="org44c0485"><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
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:46</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>
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab0755e">1. Local functions</a>
|
||||
<li><a href="#org930af7b">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org91fe795">1.1. Open file</a></li>
|
||||
<li><a href="#orgd3541c0">1.2. Electron</a></li>
|
||||
<li><a href="#orgae8f1cd">1.3. Nucleus</a>
|
||||
<li><a href="#org0952f13">1.1. Open file</a></li>
|
||||
<li><a href="#org6eaba2f">1.2. Electron</a></li>
|
||||
<li><a href="#org4b23dfb">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5b4f64">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orge475510">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org597533e">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgff0a2b8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc64c794">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbb399ee">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3709247">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org6c50387">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd43b2b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4ff087a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org107f993">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2574fd5">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3f62f35">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org56f76f6">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org673dd3b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2f88558">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org89a026b">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9df4989">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgacf01b1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc5859da">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org4cd9569">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9915f67">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgdf50bff">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd3d4457">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org418bdb3">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgca7c6b3">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgd47b31d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org5a360b7">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgef514df">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org7605ef5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbe9e4cc">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org6231d73">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8b802ed">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf08758f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org00186ea">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc279e99">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org154cbed">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge4d52e9">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org168108b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1abaf73">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orge7a0c3b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org948a929">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcaf5915">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org377c792">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84dd02d">2. Read everything</a></li>
|
||||
<li><a href="#orgb9dfca3">3. Test</a>
|
||||
<li><a href="#orge025d6b">2. Read everything</a></li>
|
||||
<li><a href="#org3f4ef4a">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org11f0f66">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgee21fa5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb42bcca">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgfb99c8f">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgf71bd97">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org7734741">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org8405be4">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5643ac4">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab0755e" class="outline-2">
|
||||
<h2 id="orgab0755e"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org930af7b" class="outline-2">
|
||||
<h2 id="org930af7b"><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
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91fe795" class="outline-3">
|
||||
<h3 id="org91fe795"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org0952f13" class="outline-3">
|
||||
<h3 id="org0952f13"><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
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3541c0" class="outline-3">
|
||||
<h3 id="orgd3541c0"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org6eaba2f" class="outline-3">
|
||||
<h3 id="org6eaba2f"><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.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae8f1cd" class="outline-3">
|
||||
<h3 id="orgae8f1cd"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org4b23dfb" class="outline-3">
|
||||
<h3 id="org4b23dfb"><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.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5b4f64" class="outline-4">
|
||||
<h4 id="orgc5b4f64"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgff0a2b8" class="outline-4">
|
||||
<h4 id="orgff0a2b8"><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;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge475510" class="outline-4">
|
||||
<h4 id="orge475510"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgc64c794" class="outline-4">
|
||||
<h4 id="orgc64c794"><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">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org597533e" class="outline-4">
|
||||
<h4 id="org597533e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgbb399ee" class="outline-4">
|
||||
<h4 id="orgbb399ee"><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
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3709247" class="outline-3">
|
||||
<h3 id="org3709247"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org6c50387" class="outline-3">
|
||||
<h3 id="org6c50387"><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.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd43b2b" class="outline-4">
|
||||
<h4 id="orgcd43b2b"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgdf50bff" class="outline-4">
|
||||
<h4 id="orgdf50bff"><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
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ff087a" class="outline-4">
|
||||
<h4 id="org4ff087a"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgd3d4457" class="outline-4">
|
||||
<h4 id="orgd3d4457"><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;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org107f993" class="outline-4">
|
||||
<h4 id="org107f993"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org418bdb3" class="outline-4">
|
||||
<h4 id="org418bdb3"><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;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2574fd5" class="outline-4">
|
||||
<h4 id="org2574fd5"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgca7c6b3" class="outline-4">
|
||||
<h4 id="orgca7c6b3"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f62f35" class="outline-4">
|
||||
<h4 id="org3f62f35"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgd47b31d" class="outline-4">
|
||||
<h4 id="orgd47b31d"><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">{
|
||||
@ -832,8 +832,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56f76f6" class="outline-4">
|
||||
<h4 id="org56f76f6"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org5a360b7" class="outline-4">
|
||||
<h4 id="org5a360b7"><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">{
|
||||
@ -918,8 +918,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org673dd3b" class="outline-4">
|
||||
<h4 id="org673dd3b"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgef514df" class="outline-4">
|
||||
<h4 id="orgef514df"><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">{
|
||||
@ -964,8 +964,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f88558" class="outline-4">
|
||||
<h4 id="org2f88558"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org7605ef5" class="outline-4">
|
||||
<h4 id="org7605ef5"><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">{
|
||||
@ -1049,8 +1049,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a026b" class="outline-4">
|
||||
<h4 id="org89a026b"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgbe9e4cc" class="outline-4">
|
||||
<h4 id="orgbe9e4cc"><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">{
|
||||
@ -1130,8 +1130,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9df4989" class="outline-4">
|
||||
<h4 id="org9df4989"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org6231d73" class="outline-4">
|
||||
<h4 id="org6231d73"><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">{
|
||||
@ -1176,8 +1176,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacf01b1" class="outline-4">
|
||||
<h4 id="orgacf01b1"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org8b802ed" class="outline-4">
|
||||
<h4 id="org8b802ed"><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">{
|
||||
@ -1222,8 +1222,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5859da" class="outline-4">
|
||||
<h4 id="orgc5859da"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgf08758f" class="outline-4">
|
||||
<h4 id="orgf08758f"><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">{
|
||||
@ -1268,8 +1268,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cd9569" class="outline-4">
|
||||
<h4 id="org4cd9569"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org00186ea" class="outline-4">
|
||||
<h4 id="org00186ea"><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">{
|
||||
@ -1314,8 +1314,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9915f67" class="outline-4">
|
||||
<h4 id="org9915f67"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgc279e99" class="outline-4">
|
||||
<h4 id="orgc279e99"><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">{
|
||||
@ -1370,8 +1370,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org154cbed" class="outline-3">
|
||||
<h3 id="org154cbed"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge4d52e9" class="outline-3">
|
||||
<h3 id="orge4d52e9"><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.
|
||||
@ -1397,8 +1397,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org168108b" class="outline-4">
|
||||
<h4 id="org168108b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orge7a0c3b" class="outline-4">
|
||||
<h4 id="orge7a0c3b"><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;
|
||||
@ -1421,8 +1421,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1abaf73" class="outline-4">
|
||||
<h4 id="org1abaf73"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org948a929" class="outline-4">
|
||||
<h4 id="org948a929"><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">{
|
||||
@ -1471,12 +1471,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaf5915" class="outline-3">
|
||||
<h3 id="orgcaf5915"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org377c792" class="outline-3">
|
||||
<h3 id="org377c792"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org84dd02d" class="outline-2">
|
||||
<h2 id="org84dd02d"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge025d6b" class="outline-2">
|
||||
<h2 id="orge025d6b"><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>
|
||||
@ -1551,8 +1551,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9dfca3" class="outline-2">
|
||||
<h2 id="orgb9dfca3"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org3f4ef4a" class="outline-2">
|
||||
<h2 id="org3f4ef4a"><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
|
||||
@ -1576,8 +1576,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11f0f66" class="outline-4">
|
||||
<h4 id="org11f0f66"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgf71bd97" class="outline-4">
|
||||
<h4 id="orgf71bd97"><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>);
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee21fa5" class="outline-4">
|
||||
<h4 id="orgee21fa5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org7734741" class="outline-4">
|
||||
<h4 id="org7734741"><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>);
|
||||
@ -1636,8 +1636,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb42bcca" class="outline-4">
|
||||
<h4 id="orgb42bcca"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org8405be4" class="outline-4">
|
||||
<h4 id="org8405be4"><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>);
|
||||
@ -1745,8 +1745,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb99c8f" class="outline-4">
|
||||
<h4 id="orgfb99c8f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org5643ac4" class="outline-4">
|
||||
<h4 id="org5643ac4"><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>);
|
||||
@ -1777,7 +1777,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</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>
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<!-- 2022-09-22 Thu 14:45 -->
|
||||
<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>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org73ba6b1">1. Verificarlo probes</a>
|
||||
<li><a href="#org8a102d8">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0b5fd6">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org11d28f9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgcf03494">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org259f0b5">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga5679df">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org480f45e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org15c2a47">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0c29796">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgaca633c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org7e6c513">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="#org2326d79">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf8c919f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73ba6b1" class="outline-2">
|
||||
<h2 id="org73ba6b1"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org8a102d8" class="outline-2">
|
||||
<h2 id="org8a102d8"><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
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf0b5fd6" class="outline-3">
|
||||
<h3 id="orgf0b5fd6"><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-org480f45e" class="outline-3">
|
||||
<h3 id="org480f45e"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11d28f9" class="outline-3">
|
||||
<h3 id="org11d28f9"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org15c2a47" class="outline-3">
|
||||
<h3 id="org15c2a47"><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>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf03494" class="outline-3">
|
||||
<h3 id="orgcf03494"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org0c29796" class="outline-3">
|
||||
<h3 id="org0c29796"><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>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org259f0b5" class="outline-3">
|
||||
<h3 id="org259f0b5"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgaca633c" class="outline-3">
|
||||
<h3 id="orgaca633c"><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>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5679df" class="outline-3">
|
||||
<h3 id="orga5679df"><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-org7e6c513" class="outline-3">
|
||||
<h3 id="org7e6c513"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2326d79" class="outline-2">
|
||||
<h2 id="org2326d79"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf8c919f" class="outline-2">
|
||||
<h2 id="orgf8c919f"><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>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 14:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user