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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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<!-- 2022-09-09 Fri 11:58 -->
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<!-- 2022-09-22 Thu 10:21 -->
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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
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-09-09 Fri 11:58</p>
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||||
<p class="date">Created: 2022-09-22 Thu 10:21</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-09-09 Fri 11:58 -->
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<!-- 2022-09-22 Thu 10:21 -->
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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">
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||||
<ul>
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||||
<li><a href="#org9915097">1. Installing QMCkl</a>
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||||
<li><a href="#orgfc4c090">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4997c5">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org50c64de">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<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>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orga12d2b8">2. Using QMCkl</a></li>
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||||
<li><a href="#org423f348">3. Developing in QMCkl</a>
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||||
<li><a href="#org1e72595">2. Using QMCkl</a></li>
|
||||
<li><a href="#org65e7f0a">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org0531815">3.1. Literate programming</a></li>
|
||||
<li><a href="#org977bba3">3.2. Source code editing</a></li>
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||||
<li><a href="#org452b852">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgd74fcc3">3.4. Coding rules</a></li>
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||||
<li><a href="#orgb477f06">3.5. Design of the library</a></li>
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<li><a href="#orgb93fa8f">3.6. Naming conventions</a></li>
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||||
<li><a href="#orge6ef9ad">3.7. Application programming interface</a></li>
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<li><a href="#org4bb1ce5">3.8. Global state</a></li>
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||||
<li><a href="#org0ef5cc1">3.9. Headers</a></li>
|
||||
<li><a href="#org70105cb">3.10. Low-level functions</a></li>
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||||
<li><a href="#org36149a2">3.11. High-level functions</a></li>
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||||
<li><a href="#orgab0dc77">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org14bede5">3.13. Algorithms</a></li>
|
||||
<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>
|
||||
<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>
|
||||
<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>
|
||||
<li><a href="#org3e30a81">3.9. Headers</a></li>
|
||||
<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>
|
||||
<li><a href="#org1b665c5">3.12. Numerical precision</a></li>
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<li><a href="#orgf9d3a0a">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-org9915097" class="outline-2">
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||||
<h2 id="org9915097"><span class="section-number-2">1</span> Installing QMCkl</h2>
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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 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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||||
|
||||
<div id="outline-container-orgf4997c5" class="outline-3">
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<h3 id="orgf4997c5"><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-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 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-org50c64de" class="outline-3">
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<h3 id="org50c64de"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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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 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-orga12d2b8" class="outline-2">
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<h2 id="orga12d2b8"><span class="section-number-2">2</span> Using QMCkl</h2>
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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 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-org423f348" class="outline-2">
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<h2 id="org423f348"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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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 class="outline-text-2" id="text-3">
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</div>
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||||
<div id="outline-container-org0531815" class="outline-3">
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<h3 id="org0531815"><span class="section-number-3">3.1</span> Literate programming</h3>
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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 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-org977bba3" class="outline-3">
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<h3 id="org977bba3"><span class="section-number-3">3.2</span> Source code editing</h3>
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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 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-org452b852" class="outline-3">
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<h3 id="org452b852"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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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 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-orgd74fcc3" class="outline-3">
|
||||
<h3 id="orgd74fcc3"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org26b18ed" class="outline-3">
|
||||
<h3 id="org26b18ed"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -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-orgb477f06" class="outline-3">
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||||
<h3 id="orgb477f06"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org8e752bd" class="outline-3">
|
||||
<h3 id="org8e752bd"><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-orgb93fa8f" class="outline-3">
|
||||
<h3 id="orgb93fa8f"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgbfad7e5" class="outline-3">
|
||||
<h3 id="orgbfad7e5"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orge6ef9ad" class="outline-3">
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||||
<h3 id="orge6ef9ad"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgdd45acf" class="outline-3">
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||||
<h3 id="orgdd45acf"><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-org4bb1ce5" class="outline-3">
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<h3 id="org4bb1ce5"><span class="section-number-3">3.8</span> Global state</h3>
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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>
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||||
<div class="outline-text-3" id="text-3-8">
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<p>
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Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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<code>qmckl_context_create</code> function. The <a id="orgd666650">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="org4b747ae">=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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<div id="outline-container-org0ef5cc1" class="outline-3">
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||||
<h3 id="org0ef5cc1"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org3e30a81" class="outline-3">
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||||
<h3 id="org3e30a81"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div class="outline-text-3" id="text-3-9">
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||||
<p>
|
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A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org70105cb" class="outline-3">
|
||||
<h3 id="org70105cb"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org1ba17ae" class="outline-3">
|
||||
<h3 id="org1ba17ae"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<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).
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||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgd666650"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org4b747ae"><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-org36149a2" class="outline-3">
|
||||
<h3 id="org36149a2"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org745cb10" class="outline-3">
|
||||
<h3 id="org745cb10"><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-orgab0dc77" class="outline-3">
|
||||
<h3 id="orgab0dc77"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org1b665c5" class="outline-3">
|
||||
<h3 id="org1b665c5"><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="#orgd666650"><code>context</code></a> variable.
|
||||
specified in the <a href="#org4b747ae"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14bede5" class="outline-3">
|
||||
<h3 id="org14bede5"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgf9d3a0a" class="outline-3">
|
||||
<h3 id="orgf9d3a0a"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<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="#org667d691">1. Introduction</a></li>
|
||||
<li><a href="#orgba5ce97">2. Context</a>
|
||||
<li><a href="#org0547f4e">1. Introduction</a></li>
|
||||
<li><a href="#org4ffce9b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb00b826">2.1. Constant data</a>
|
||||
<li><a href="#orgd268b11">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orga01003c">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org943c3cd">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc75e8bc">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf8326be">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org3c99bcd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd32b11d">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc73abd">2.1.2. Access functions</a>
|
||||
<li><a href="#orgdf80ffb">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeda6ab8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org377ad99">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgddfbfee">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4c579db">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf730fee">2.2. Computed data</a>
|
||||
<li><a href="#orgc3f2613">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org46add46">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga007292">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org87d8a3d">2.2.3. Access functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9749b3d">3. Radial part</a>
|
||||
<li><a href="#orgc797e9c">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb3e2af">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org35d9fac">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org89e7c1a">3.3. Computation of shells</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83b7bda">4. Polynomial part</a>
|
||||
<li><a href="#org7a18142">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcebd46b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org813626a">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org590c79c">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org9995b1f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org3cf59bb">5.1. Values only</a>
|
||||
<li><a href="#orgbf06063">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb12d60c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5477c67">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgd68ff8f">5.1.3. Interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeef6da0">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org61e6b48">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1a57075">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org28719fa">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgbd3272a">5.2.3. Interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org667d691" class="outline-2">
|
||||
<h2 id="org667d691"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org0547f4e" class="outline-2">
|
||||
<h2 id="org0547f4e"><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-orgba5ce97" class="outline-2">
|
||||
<h2 id="orgba5ce97"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4ffce9b" class="outline-2">
|
||||
<h2 id="org4ffce9b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb00b826" class="outline-3">
|
||||
<h3 id="orgb00b826"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd268b11" class="outline-3">
|
||||
<h3 id="orgd268b11"><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="org1922ae0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org090efb0" 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="org101d44b"><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="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>,
|
||||
<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="org748cc05"><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="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>,
|
||||
<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-orga01003c" class="outline-4">
|
||||
<h4 id="orga01003c"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org943c3cd" class="outline-4">
|
||||
<h4 id="org943c3cd"><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="#orgba5ce97">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4ffce9b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc75e8bc" class="outline-5">
|
||||
<h5 id="orgc75e8bc"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<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 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-orgf8326be" class="outline-5">
|
||||
<h5 id="orgf8326be"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<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 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-orgbc73abd" class="outline-4">
|
||||
<h4 id="orgbc73abd"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgdf80ffb" class="outline-4">
|
||||
<h4 id="orgdf80ffb"><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="#orgba5ce97">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4ffce9b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeda6ab8" class="outline-5">
|
||||
<h5 id="orgeda6ab8"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<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 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-org377ad99" class="outline-5">
|
||||
<h5 id="org377ad99"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<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 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-orgf730fee" class="outline-3">
|
||||
<h3 id="orgf730fee"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgc3f2613" class="outline-3">
|
||||
<h3 id="orgc3f2613"><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-org46add46" class="outline-4">
|
||||
<h4 id="org46add46"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org16c34b0" class="outline-4">
|
||||
<h4 id="org16c34b0"><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-orga007292" class="outline-4">
|
||||
<h4 id="orga007292"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<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 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-org87d8a3d" class="outline-4">
|
||||
<h4 id="org87d8a3d"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org0081748" class="outline-4">
|
||||
<h4 id="org0081748"><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="#org35d9fac">3.2</a>.
|
||||
See section <a href="#orga5b7945">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org35d9fac">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org89e7c1a">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org2534b15">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org89e7c1a">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="#org590c79c">5</a>.
|
||||
See section <a href="#org9995b1f">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="#org590c79c">5</a>.
|
||||
the current coordinates. See section <a href="#org9995b1f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9749b3d" class="outline-2">
|
||||
<h2 id="org9749b3d"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgc797e9c" class="outline-2">
|
||||
<h2 id="orgc797e9c"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbb3e2af" class="outline-3">
|
||||
<h3 id="orgbb3e2af"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<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 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-org35d9fac" class="outline-3">
|
||||
<h3 id="org35d9fac"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga5b7945" class="outline-3">
|
||||
<h3 id="orga5b7945"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgb1fc467" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc928149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89e7c1a" class="outline-3">
|
||||
<h3 id="org89e7c1a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org2534b15" class="outline-3">
|
||||
<h3 id="org2534b15"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org1b789ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1e54f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83b7bda" class="outline-2">
|
||||
<h2 id="org83b7bda"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7a18142" class="outline-2">
|
||||
<h2 id="org7a18142"><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-orgcebd46b" class="outline-3">
|
||||
<h3 id="orgcebd46b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<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 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="org19d0a3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd79c47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org813626a" class="outline-3">
|
||||
<h3 id="org813626a"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<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 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="org6b769a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5d0095" 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-org590c79c" class="outline-2">
|
||||
<h2 id="org590c79c"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<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 class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org3cf59bb" class="outline-3">
|
||||
<h3 id="org3cf59bb"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgbf06063" class="outline-3">
|
||||
<h3 id="orgbf06063"><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-orgb12d60c" class="outline-4">
|
||||
<h4 id="orgb12d60c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org30f2334" class="outline-4">
|
||||
<h4 id="org30f2334"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org03314ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12a1b09" 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-org5477c67" class="outline-4">
|
||||
<h4 id="org5477c67"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd600547" class="outline-4">
|
||||
<h4 id="orgd600547"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org6eee07d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8112468" 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-orgd68ff8f" class="outline-4">
|
||||
<h4 id="orgd68ff8f"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orge17cd9b" class="outline-4">
|
||||
<h4 id="orge17cd9b"><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-orgeef6da0" class="outline-3">
|
||||
<h3 id="orgeef6da0"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org61e6b48" class="outline-3">
|
||||
<h3 id="org61e6b48"><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-org1a57075" class="outline-4">
|
||||
<h4 id="org1a57075"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org3674f21" class="outline-4">
|
||||
<h4 id="org3674f21"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org6f4bdf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b823a0" 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-org28719fa" class="outline-4">
|
||||
<h4 id="org28719fa"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgccff03a" class="outline-4">
|
||||
<h4 id="orgccff03a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgefc3e47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org503519b" 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-orgbd3272a" class="outline-4">
|
||||
<h4 id="orgbd3272a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org013bcfc" class="outline-4">
|
||||
<h4 id="org013bcfc"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org86a56cf">-</a></li>
|
||||
<li><a href="#org99b83b4">1. Data types</a>
|
||||
<li><a href="#org3a32f19">-</a></li>
|
||||
<li><a href="#org9aace30">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5e117f">1.1. Vector</a></li>
|
||||
<li><a href="#org576f6ff">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdbbf3a6">1.3. Tensor</a></li>
|
||||
<li><a href="#org2ba3707">1.4. Reshaping</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org9ba6e6d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org35e9b97">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org97ea321">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgffc3b78">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga9b696e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgaa0d9b3">1.4.6. Tensor -> Matrix</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge921388">1.5. Access macros</a></li>
|
||||
<li><a href="#org47f2e1b">1.6. Set all elements</a>
|
||||
<li><a href="#orgbf9cffb">1.5. Access macros</a></li>
|
||||
<li><a href="#org1514ea9">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orga17639f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0e08828">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgbe4632f">1.6.3. Tensor</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org11f3253">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9135d45">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b8dc75">2. Matrix operations</a>
|
||||
<li><a href="#org0a7ab3d">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org487cd41">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org894038b">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc695c0b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc0cf01a">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga50b173">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org003ce8a">2.5.1. C interface</a></li>
|
||||
<li><a href="#org91c8254">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcfe6fb">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orge2d9182">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86a56cf" class="outline-2">
|
||||
<h2 id="org86a56cf">-</h2>
|
||||
<div class="outline-text-2" id="text-org86a56cf">
|
||||
<div id="outline-container-org3a32f19" class="outline-2">
|
||||
<h2 id="org3a32f19">-</h2>
|
||||
<div class="outline-text-2" id="text-org3a32f19">
|
||||
<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-org99b83b4" class="outline-2">
|
||||
<h2 id="org99b83b4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9aace30" class="outline-2">
|
||||
<h2 id="org9aace30"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd5e117f" class="outline-3">
|
||||
<h3 id="orgd5e117f"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org024396d" class="outline-3">
|
||||
<h3 id="org024396d"><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-org576f6ff" class="outline-3">
|
||||
<h3 id="org576f6ff"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orga89584f" class="outline-3">
|
||||
<h3 id="orga89584f"><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-orgdbbf3a6" class="outline-3">
|
||||
<h3 id="orgdbbf3a6"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org0a74db2" class="outline-3">
|
||||
<h3 id="org0a74db2"><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-org2ba3707" class="outline-3">
|
||||
<h3 id="org2ba3707"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org7a10f6d" class="outline-3">
|
||||
<h3 id="org7a10f6d"><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-org9ba6e6d" class="outline-4">
|
||||
<h4 id="org9ba6e6d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org1a7d743" class="outline-4">
|
||||
<h4 id="org1a7d743"><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-org35e9b97" class="outline-4">
|
||||
<h4 id="org35e9b97"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org3e30cb0" class="outline-4">
|
||||
<h4 id="org3e30cb0"><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-org97ea321" class="outline-4">
|
||||
<h4 id="org97ea321"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org45949c8" class="outline-4">
|
||||
<h4 id="org45949c8"><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-orgffc3b78" class="outline-4">
|
||||
<h4 id="orgffc3b78"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org885e288" class="outline-4">
|
||||
<h4 id="org885e288"><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-orga9b696e" class="outline-4">
|
||||
<h4 id="orga9b696e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org680301d" class="outline-4">
|
||||
<h4 id="org680301d"><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-orgaa0d9b3" class="outline-4">
|
||||
<h4 id="orgaa0d9b3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org2e34ca6" class="outline-4">
|
||||
<h4 id="org2e34ca6"><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-orge921388" class="outline-3">
|
||||
<h3 id="orge921388"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgbf9cffb" class="outline-3">
|
||||
<h3 id="orgbf9cffb"><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-org47f2e1b" class="outline-3">
|
||||
<h3 id="org47f2e1b"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org1514ea9" class="outline-3">
|
||||
<h3 id="org1514ea9"><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-orga17639f" class="outline-4">
|
||||
<h4 id="orga17639f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgb21ca0d" class="outline-4">
|
||||
<h4 id="orgb21ca0d"><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-org0e08828" class="outline-4">
|
||||
<h4 id="org0e08828"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orged53cce" class="outline-4">
|
||||
<h4 id="orged53cce"><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-orgbe4632f" class="outline-4">
|
||||
<h4 id="orgbe4632f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org16ffa1e" class="outline-4">
|
||||
<h4 id="org16ffa1e"><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-org11f3253" class="outline-3">
|
||||
<h3 id="org11f3253"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<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 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-org1b8dc75" class="outline-2">
|
||||
<h2 id="org1b8dc75"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0a7ab3d" class="outline-2">
|
||||
<h2 id="org0a7ab3d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org487cd41" class="outline-3">
|
||||
<h3 id="org487cd41"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<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 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="org2af718a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged8c13b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org894038b" class="outline-3">
|
||||
<h3 id="org894038b"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<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 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="orgb0a404d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00bb03a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc695c0b" class="outline-3">
|
||||
<h3 id="orgc695c0b"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<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 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="orga013995" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d3998a" 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-orgc0cf01a" class="outline-3">
|
||||
<h3 id="orgc0cf01a"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<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 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="org4666b63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8232d6c" 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-orga50b173" class="outline-3">
|
||||
<h3 id="orga50b173"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<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 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="org982878c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7eab64e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org003ce8a" class="outline-4">
|
||||
<h4 id="org003ce8a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org91c8254" class="outline-4">
|
||||
<h4 id="org91c8254"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcfe6fb" class="outline-3">
|
||||
<h3 id="orgfcfe6fb"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<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 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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<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="#org8014413">1. Context handling</a>
|
||||
<li><a href="#org93279d3">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgb125c6f">1.1. Data structure</a></li>
|
||||
<li><a href="#orge47e03a">1.2. Creation</a></li>
|
||||
<li><a href="#orgd95daeb">1.3. Locking</a></li>
|
||||
<li><a href="#org037cbf1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org51d94f3">1.5. Destroy</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8014413" class="outline-2">
|
||||
<h2 id="org8014413"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org93279d3" class="outline-2">
|
||||
<h2 id="org93279d3"><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="org801af0b"><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="orgfe92f92"><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-orgb125c6f" class="outline-3">
|
||||
<h3 id="orgb125c6f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbc1b8f0" class="outline-3">
|
||||
<h3 id="orgbc1b8f0"><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="#orge47e03a"><code>qmckl_context_create</code></a> <a href="#org51d94f3"><code>qmckl_context_destroy</code></a> and <a href="#org037cbf1"><code>qmckl_context_copy</code></a>
|
||||
<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>
|
||||
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-orge47e03a" class="outline-3">
|
||||
<h3 id="orge47e03a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org26009bf" class="outline-3">
|
||||
<h3 id="org26009bf"><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-orgd95daeb" class="outline-3">
|
||||
<h3 id="orgd95daeb"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org76c7f35" class="outline-3">
|
||||
<h3 id="org76c7f35"><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-org037cbf1" class="outline-3">
|
||||
<h3 id="org037cbf1"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<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 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-org51d94f3" class="outline-3">
|
||||
<h3 id="org51d94f3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orge9253ff" class="outline-3">
|
||||
<h3 id="orge9253ff"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org182621e">1. Context</a>
|
||||
<li><a href="#org6ff9c9a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc55d5c8">1.1. Data structure</a></li>
|
||||
<li><a href="#org78b5d07">1.2. Access functions</a></li>
|
||||
<li><a href="#org3023dc2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc23e8b3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5ec33ba">1.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10222b3">2. Computation</a>
|
||||
<li><a href="#orgf58130e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb80dd1">2.1. Determinant matrix</a>
|
||||
<li><a href="#org48e30e1">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0757a1">2.1.1. Get</a></li>
|
||||
<li><a href="#org0b1d2dc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org70facff">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgef037ed">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6431b4a">2.1.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8843f75">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org2510bca">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3d35991">2.2.1. Get</a></li>
|
||||
<li><a href="#org9eda24a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga4e5c77">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org30d7a97">2.2.4. Compute beta</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org182621e" class="outline-2">
|
||||
<h2 id="org182621e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6ff9c9a" class="outline-2">
|
||||
<h2 id="org6ff9c9a"><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-orgc55d5c8" class="outline-3">
|
||||
<h3 id="orgc55d5c8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcd4f8ad" class="outline-3">
|
||||
<h3 id="orgcd4f8ad"><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-org78b5d07" class="outline-3">
|
||||
<h3 id="org78b5d07"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org80daeb2" class="outline-3">
|
||||
<h3 id="org80daeb2"><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-org3023dc2" class="outline-3">
|
||||
<h3 id="org3023dc2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1d24caa" class="outline-3">
|
||||
<h3 id="org1d24caa"><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-orgc23e8b3" class="outline-3">
|
||||
<h3 id="orgc23e8b3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org5db1a4e" class="outline-3">
|
||||
<h3 id="org5db1a4e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5ec33ba" class="outline-3">
|
||||
<h3 id="org5ec33ba"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgcf2f122" class="outline-3">
|
||||
<h3 id="orgcf2f122"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org10222b3" class="outline-2">
|
||||
<h2 id="org10222b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf58130e" class="outline-2">
|
||||
<h2 id="orgf58130e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdb80dd1" class="outline-3">
|
||||
<h3 id="orgdb80dd1"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org48e30e1" class="outline-3">
|
||||
<h3 id="org48e30e1"><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-orgb0757a1" class="outline-4">
|
||||
<h4 id="orgb0757a1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org454e3f5" class="outline-4">
|
||||
<h4 id="org454e3f5"><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-org0b1d2dc" class="outline-4">
|
||||
<h4 id="org0b1d2dc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org005db4c" class="outline-4">
|
||||
<h4 id="org005db4c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70facff" class="outline-4">
|
||||
<h4 id="org70facff"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd908e5f" class="outline-4">
|
||||
<h4 id="orgd908e5f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgdbeaf88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8434fc3" 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-orgef037ed" class="outline-4">
|
||||
<h4 id="orgef037ed"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org3e7861e" class="outline-4">
|
||||
<h4 id="org3e7861e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org95b1296" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org671fecd" 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-org6431b4a" class="outline-4">
|
||||
<h4 id="org6431b4a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org0ef6091" class="outline-4">
|
||||
<h4 id="org0ef6091"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8843f75" class="outline-3">
|
||||
<h3 id="org8843f75"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d35991" class="outline-4">
|
||||
<h4 id="org3d35991"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9cab86a" class="outline-4">
|
||||
<h4 id="org9cab86a"><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-org9eda24a" class="outline-4">
|
||||
<h4 id="org9eda24a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaf58848" class="outline-4">
|
||||
<h4 id="orgaf58848"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4e5c77" class="outline-4">
|
||||
<h4 id="orga4e5c77"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org380f9c2" class="outline-4">
|
||||
<h4 id="org380f9c2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org40e609f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c9a31b" 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-org30d7a97" class="outline-4">
|
||||
<h4 id="org30d7a97"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org6804539" class="outline-4">
|
||||
<h4 id="org6804539"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org1ac55df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81a9890" 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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org110dc75">1. Squared distance</a>
|
||||
<li><a href="#orga98ba54">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8b4e7e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org1845be5">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org571e33b">1.1.1. Performance</a></li>
|
||||
<li><a href="#org4727760">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c19195">2. Distance</a>
|
||||
<li><a href="#org61b775a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org49de340">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org8106267">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0cd2af0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org08a625a">2.1.2. C header</a></li>
|
||||
<li><a href="#org9a45eb8">2.1.3. Source</a></li>
|
||||
<li><a href="#orgae587d1">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb04966c">3. Rescaled Distance</a>
|
||||
<li><a href="#orgebec563">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7a78181">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org7a1f21d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8455deb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org93405fb">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdf18df2">3.1.3. Source</a></li>
|
||||
<li><a href="#orge8d33db">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe46dd7">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org7f543ad">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org91766dc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgc4b75a2">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org110dc75" class="outline-2">
|
||||
<h2 id="org110dc75"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga98ba54" class="outline-2">
|
||||
<h2 id="orga98ba54"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf8b4e7e" class="outline-3">
|
||||
<h3 id="orgf8b4e7e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<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 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="orgc711766" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org458f620" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org571e33b" class="outline-4">
|
||||
<h4 id="org571e33b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org4727760" class="outline-4">
|
||||
<h4 id="org4727760"><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-org0c19195" class="outline-2">
|
||||
<h2 id="org0c19195"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org61b775a" class="outline-2">
|
||||
<h2 id="org61b775a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org49de340" class="outline-3">
|
||||
<h3 id="org49de340"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<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 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="org8485194" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc497b4d" 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-org0cd2af0" class="outline-4">
|
||||
<h4 id="org0cd2af0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgace3e14" class="outline-4">
|
||||
<h4 id="orgace3e14"><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-org08a625a" class="outline-4">
|
||||
<h4 id="org08a625a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org70132ee" class="outline-4">
|
||||
<h4 id="org70132ee"><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-org9a45eb8" class="outline-4">
|
||||
<h4 id="org9a45eb8"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org58e7e79" class="outline-4">
|
||||
<h4 id="org58e7e79"><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-orgae587d1" class="outline-4">
|
||||
<h4 id="orgae587d1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3203ead" class="outline-4">
|
||||
<h4 id="org3203ead"><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-orgb04966c" class="outline-2">
|
||||
<h2 id="orgb04966c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgebec563" class="outline-2">
|
||||
<h2 id="orgebec563"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7a78181" class="outline-3">
|
||||
<h3 id="org7a78181"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<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 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="orgd1e233f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf825527" 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-org8455deb" class="outline-4">
|
||||
<h4 id="org8455deb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5d046fc" class="outline-4">
|
||||
<h4 id="org5d046fc"><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-org93405fb" class="outline-4">
|
||||
<h4 id="org93405fb"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9e30936" class="outline-4">
|
||||
<h4 id="org9e30936"><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-orgdf18df2" class="outline-4">
|
||||
<h4 id="orgdf18df2"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org87234e6" class="outline-4">
|
||||
<h4 id="org87234e6"><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-orge8d33db" class="outline-4">
|
||||
<h4 id="orge8d33db"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org81dba37" class="outline-4">
|
||||
<h4 id="org81dba37"><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-orgbe46dd7" class="outline-2">
|
||||
<h2 id="orgbe46dd7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org7f543ad" class="outline-2">
|
||||
<h2 id="org7f543ad"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org91766dc" class="outline-3">
|
||||
<h3 id="org91766dc"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<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 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="org86c43ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6bf5a6f" 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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#orgb96f811">1. Context</a>
|
||||
<li><a href="#org71538d4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1361a7">1.1. Data structure</a></li>
|
||||
<li><a href="#org0445cae">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org3d52074">1.3. Access functions</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#orge8e5c70">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6d0a465">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga65ca0d">1.3.3. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f1d621">1.4. Test</a></li>
|
||||
<li><a href="#org28bf80b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88bdc11">2. Computation</a>
|
||||
<li><a href="#org4f7c186">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8bff2a7">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org3840891">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org682c43d">2.1.1. Get</a></li>
|
||||
<li><a href="#org816e627">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb34d3e5">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge94c919">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgf6b8ef1">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9e191a">2.2.1. Get</a></li>
|
||||
<li><a href="#org1e3bda2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2f56236">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e033b0">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org931ae75">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4507a07">2.3.1. Get</a></li>
|
||||
<li><a href="#org9a884a4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1743e43">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ca5aee">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org66082a8">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5c9f2d">2.4.1. Get</a></li>
|
||||
<li><a href="#org488c79a">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9190cd5">2.4.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef8222c">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org33db442">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb96f811" class="outline-2">
|
||||
<h2 id="orgb96f811"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org71538d4" class="outline-2">
|
||||
<h2 id="org71538d4"><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-orgb1361a7" class="outline-3">
|
||||
<h3 id="orgb1361a7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4967553" class="outline-3">
|
||||
<h3 id="org4967553"><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-org0445cae" class="outline-3">
|
||||
<h3 id="org0445cae"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org18442c0" class="outline-3">
|
||||
<h3 id="org18442c0"><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-org3d52074" class="outline-3">
|
||||
<h3 id="org3d52074"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgbbbf8b7" class="outline-3">
|
||||
<h3 id="orgbbbf8b7"><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-orge8e5c70" class="outline-4">
|
||||
<h4 id="orge8e5c70"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<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>
|
||||
|
||||
<div id="outline-container-org6d0a465" class="outline-4">
|
||||
<h4 id="org6d0a465"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<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 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-orga65ca0d" class="outline-4">
|
||||
<h4 id="orga65ca0d"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orga2dc6f4" class="outline-4">
|
||||
<h4 id="orga2dc6f4"><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-org6f1d621" class="outline-3">
|
||||
<h3 id="org6f1d621"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org28bf80b" class="outline-3">
|
||||
<h3 id="org28bf80b"><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-org88bdc11" class="outline-2">
|
||||
<h2 id="org88bdc11"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4f7c186" class="outline-2">
|
||||
<h2 id="org4f7c186"><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-org8bff2a7" class="outline-3">
|
||||
<h3 id="org8bff2a7"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org3840891" class="outline-3">
|
||||
<h3 id="org3840891"><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-org682c43d" class="outline-4">
|
||||
<h4 id="org682c43d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0d4f5fe" class="outline-4">
|
||||
<h4 id="org0d4f5fe"><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-org816e627" class="outline-4">
|
||||
<h4 id="org816e627"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaa2e729" class="outline-4">
|
||||
<h4 id="orgaa2e729"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org40fa8f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94074e6" 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-orgb34d3e5" class="outline-4">
|
||||
<h4 id="orgb34d3e5"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge02e42c" class="outline-4">
|
||||
<h4 id="orge02e42c"><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-orge94c919" class="outline-3">
|
||||
<h3 id="orge94c919"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgf6b8ef1" class="outline-3">
|
||||
<h3 id="orgf6b8ef1"><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-orgf9e191a" class="outline-4">
|
||||
<h4 id="orgf9e191a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2efa6a4" class="outline-4">
|
||||
<h4 id="org2efa6a4"><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-org1e3bda2" class="outline-4">
|
||||
<h4 id="org1e3bda2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9e7bd74" class="outline-4">
|
||||
<h4 id="org9e7bd74"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org112dce7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadad3dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f56236" class="outline-4">
|
||||
<h4 id="org2f56236"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge769a7a" class="outline-4">
|
||||
<h4 id="orge769a7a"><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-org3e033b0" class="outline-3">
|
||||
<h3 id="org3e033b0"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org931ae75" class="outline-3">
|
||||
<h3 id="org931ae75"><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-org4507a07" class="outline-4">
|
||||
<h4 id="org4507a07"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga0a49f9" class="outline-4">
|
||||
<h4 id="orga0a49f9"><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-org9a884a4" class="outline-4">
|
||||
<h4 id="org9a884a4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbfdfce9" class="outline-4">
|
||||
<h4 id="orgbfdfce9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgfcef47d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52d074d" 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-org1743e43" class="outline-4">
|
||||
<h4 id="org1743e43"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb316ebb" class="outline-4">
|
||||
<h4 id="orgb316ebb"><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-org5ca5aee" class="outline-3">
|
||||
<h3 id="org5ca5aee"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org66082a8" class="outline-3">
|
||||
<h3 id="org66082a8"><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-orgd5c9f2d" class="outline-4">
|
||||
<h4 id="orgd5c9f2d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge1a0917" class="outline-4">
|
||||
<h4 id="orge1a0917"><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-org488c79a" class="outline-4">
|
||||
<h4 id="org488c79a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org63c869a" class="outline-4">
|
||||
<h4 id="org63c869a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8ded422" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c444f6" 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-org9190cd5" class="outline-4">
|
||||
<h4 id="org9190cd5"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgceb7067" class="outline-4">
|
||||
<h4 id="orgceb7067"><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-orgef8222c" class="outline-3">
|
||||
<h3 id="orgef8222c"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org33db442" class="outline-3">
|
||||
<h3 id="org33db442"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org098d96e">-</a></li>
|
||||
<li><a href="#org398a1b0">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc1f01f1">2. Data structure in context</a></li>
|
||||
<li><a href="#org541b6b3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9b06154">4. Get the error</a></li>
|
||||
<li><a href="#org9dc09c8">5. Failing</a></li>
|
||||
<li><a href="#orgcfbe298">6. Last error</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org4803ca7">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org5916b28">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd308824">7. Helper functions for debugging</a>
|
||||
<li><a href="#org459ee76">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org8a594e9">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org46cea87">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org098d96e" class="outline-2">
|
||||
<h2 id="org098d96e">-</h2>
|
||||
<div class="outline-text-2" id="text-org098d96e">
|
||||
<div id="outline-container-orged0b9c2" class="outline-2">
|
||||
<h2 id="orged0b9c2">-</h2>
|
||||
<div class="outline-text-2" id="text-orged0b9c2">
|
||||
<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="orgf2bfd20"><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="orgab9261a"><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="orgcb2e9e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64d2ffb" 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-org398a1b0" class="outline-2">
|
||||
<h2 id="org398a1b0"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org953906a" class="outline-2">
|
||||
<h2 id="org953906a"><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-orgc1f01f1" class="outline-2">
|
||||
<h2 id="orgc1f01f1"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org201e64c" class="outline-2">
|
||||
<h2 id="org201e64c"><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-org541b6b3" class="outline-2">
|
||||
<h2 id="org541b6b3"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<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 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-org9b06154" class="outline-2">
|
||||
<h2 id="org9b06154"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgdaa757c" class="outline-2">
|
||||
<h2 id="orgdaa757c"><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-org9dc09c8" class="outline-2">
|
||||
<h2 id="org9dc09c8"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgd1c136e" class="outline-2">
|
||||
<h2 id="orgd1c136e"><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-orgcfbe298" class="outline-2">
|
||||
<h2 id="orgcfbe298"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgd48084d" class="outline-2">
|
||||
<h2 id="orgd48084d"><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-org4803ca7" class="outline-3">
|
||||
<h3 id="org4803ca7"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org5916b28" class="outline-3">
|
||||
<h3 id="org5916b28"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd308824" class="outline-2">
|
||||
<h2 id="orgd308824"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org459ee76" class="outline-2">
|
||||
<h2 id="org459ee76"><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-org8a594e9" class="outline-3">
|
||||
<h3 id="org8a594e9"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org46cea87" class="outline-3">
|
||||
<h3 id="org46cea87"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#orgdc00dc4">1. Python</a>
|
||||
<li><a href="#orgd81339d">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org432afe4">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgc332aee">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18ff165">2. Fortran</a>
|
||||
<li><a href="#org975fee4">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org9ec4c0f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgbccb3a5">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc00dc4" class="outline-2">
|
||||
<h2 id="orgdc00dc4"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgd81339d" class="outline-2">
|
||||
<h2 id="orgd81339d"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org432afe4" class="outline-3">
|
||||
<h3 id="org432afe4"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<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 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-org18ff165" class="outline-2">
|
||||
<h2 id="org18ff165"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org975fee4" class="outline-2">
|
||||
<h2 id="org975fee4"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9ec4c0f" class="outline-3">
|
||||
<h3 id="org9ec4c0f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org3f69904" class="outline-3">
|
||||
<h3 id="org3f69904"><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="orgd3572df"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org1fbd6f0"><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-orgbccb3a5" class="outline-3">
|
||||
<h3 id="orgbccb3a5"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<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 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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org5fe2796">1. Context</a>
|
||||
<li><a href="#org806d18b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org94389fe">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd439ff8">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org592d22c">2. Computation</a>
|
||||
<li><a href="#orgd7384ab">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge3d397f">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgfd1857d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb11a30">2.1.1. Get</a></li>
|
||||
<li><a href="#org95dfe0a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6321621">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org573320b">2.1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f6e23b">2.2. Potential energy</a>
|
||||
<li><a href="#org4dc9a0f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb453b99">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a1ae98">2.2.2. Provide</a></li>
|
||||
<li><a href="#org29e2ba5">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge1824e2">2.2.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org997a3d2">2.3. Local energy</a>
|
||||
<li><a href="#orgb44eebf">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6cf99b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdb1348b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org89eed17">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgea1ae27">2.3.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6324e5f">2.4. Drift vector</a>
|
||||
<li><a href="#orgde46def">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org5cccea1">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb806e78">2.4.2. Provide</a></li>
|
||||
<li><a href="#org37d5b98">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbea09c0">2.4.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fe2796" class="outline-2">
|
||||
<h2 id="org5fe2796"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org806d18b" class="outline-2">
|
||||
<h2 id="org806d18b"><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-org94389fe" class="outline-3">
|
||||
<h3 id="org94389fe"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd439ff8" class="outline-3">
|
||||
<h3 id="orgd439ff8"><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-org592d22c" class="outline-2">
|
||||
<h2 id="org592d22c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd7384ab" class="outline-2">
|
||||
<h2 id="orgd7384ab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge3d397f" class="outline-3">
|
||||
<h3 id="orge3d397f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgfd1857d" class="outline-3">
|
||||
<h3 id="orgfd1857d"><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-orgfb11a30" class="outline-4">
|
||||
<h4 id="orgfb11a30"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga489d96" class="outline-4">
|
||||
<h4 id="orga489d96"><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-org95dfe0a" class="outline-4">
|
||||
<h4 id="org95dfe0a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfb68be9" class="outline-4">
|
||||
<h4 id="orgfb68be9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6321621" class="outline-4">
|
||||
<h4 id="org6321621"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge1a1a6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e1cc2c" 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-org573320b" class="outline-4">
|
||||
<h4 id="org573320b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga59532b" class="outline-4">
|
||||
<h4 id="orga59532b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9f6e23b" class="outline-3">
|
||||
<h3 id="org9f6e23b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org4dc9a0f" class="outline-3">
|
||||
<h3 id="org4dc9a0f"><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-orgb453b99" class="outline-4">
|
||||
<h4 id="orgb453b99"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga55f8d7" class="outline-4">
|
||||
<h4 id="orga55f8d7"><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-org1a1ae98" class="outline-4">
|
||||
<h4 id="org1a1ae98"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9bc77e1" class="outline-4">
|
||||
<h4 id="org9bc77e1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e2ba5" class="outline-4">
|
||||
<h4 id="org29e2ba5"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org96ef5fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb3f428" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1824e2" class="outline-4">
|
||||
<h4 id="orge1824e2"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgfc330e1" class="outline-4">
|
||||
<h4 id="orgfc330e1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org997a3d2" class="outline-3">
|
||||
<h3 id="org997a3d2"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb44eebf" class="outline-3">
|
||||
<h3 id="orgb44eebf"><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-orgc6cf99b" class="outline-4">
|
||||
<h4 id="orgc6cf99b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3fd6f2c" class="outline-4">
|
||||
<h4 id="org3fd6f2c"><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-orgdb1348b" class="outline-4">
|
||||
<h4 id="orgdb1348b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org63f664b" class="outline-4">
|
||||
<h4 id="org63f664b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89eed17" class="outline-4">
|
||||
<h4 id="org89eed17"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org22014bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91882a3" 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-orgea1ae27" class="outline-4">
|
||||
<h4 id="orgea1ae27"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgdfa2425" class="outline-4">
|
||||
<h4 id="orgdfa2425"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6324e5f" class="outline-3">
|
||||
<h3 id="org6324e5f"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgde46def" class="outline-3">
|
||||
<h3 id="orgde46def"><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-org5cccea1" class="outline-4">
|
||||
<h4 id="org5cccea1"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0406464" class="outline-4">
|
||||
<h4 id="org0406464"><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-orgb806e78" class="outline-4">
|
||||
<h4 id="orgb806e78"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd4fbc7c" class="outline-4">
|
||||
<h4 id="orgd4fbc7c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37d5b98" class="outline-4">
|
||||
<h4 id="org37d5b98"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<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 class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orgf2084a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc3639a6" 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-orgbea09c0" class="outline-4">
|
||||
<h4 id="orgbea09c0"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org9bf8701" class="outline-4">
|
||||
<h4 id="org9bf8701"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org750c6bf">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgacc3bb2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5b0a664">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org5f96a58">4. Get the size of a memory block</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org750c6bf" class="outline-2">
|
||||
<h2 id="org750c6bf"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<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 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-orgacc3bb2" class="outline-2">
|
||||
<h2 id="orgacc3bb2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<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 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-org5b0a664" class="outline-2">
|
||||
<h2 id="org5b0a664"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgbff5395" class="outline-2">
|
||||
<h2 id="orgbff5395"><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-org5f96a58" class="outline-2">
|
||||
<h2 id="org5f96a58"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<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 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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#orgab278d0">1. Context</a>
|
||||
<li><a href="#orge5c6df7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1402dcf">1.1. Data structure</a></li>
|
||||
<li><a href="#orga782d14">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org6cf8166">1.3. Access functions</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org1a5c34d">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org9e5e1ef">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3586dd7">1.4. Update</a>
|
||||
<li><a href="#org94fa6a0">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org2397794">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orga51211c">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a12306">2. Computation</a>
|
||||
<li><a href="#orgbf70f26">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org75ce7c8">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orga5ce16d">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0d3f19e">2.1.1. Get</a></li>
|
||||
<li><a href="#org0dafe85">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb82aa22">2.1.3. Compute</a></li>
|
||||
<li><a href="#org2f76221">2.1.4. HPC version</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org864062e">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga76811b">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf759496">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ace02f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org93ee3b4">2.2.3. Compute</a></li>
|
||||
<li><a href="#org788b371">2.2.4. HPC version</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4b8917">2.3. Test</a></li>
|
||||
<li><a href="#org716ee40">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab278d0" class="outline-2">
|
||||
<h2 id="orgab278d0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge5c6df7" class="outline-2">
|
||||
<h2 id="orge5c6df7"><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-org1402dcf" class="outline-3">
|
||||
<h3 id="org1402dcf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org82ad025" class="outline-3">
|
||||
<h3 id="org82ad025"><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-orga782d14" class="outline-3">
|
||||
<h3 id="orga782d14"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0b435f9" class="outline-3">
|
||||
<h3 id="org0b435f9"><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-org6cf8166" class="outline-3">
|
||||
<h3 id="org6cf8166"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga3276d1" class="outline-3">
|
||||
<h3 id="orga3276d1"><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-org1a5c34d" class="outline-4">
|
||||
<h4 id="org1a5c34d"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org9e5e1ef" class="outline-4">
|
||||
<h4 id="org9e5e1ef"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3586dd7" class="outline-3">
|
||||
<h3 id="org3586dd7"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org94fa6a0" class="outline-3">
|
||||
<h3 id="org94fa6a0"><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-org2397794" class="outline-4">
|
||||
<h4 id="org2397794"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga51211c" class="outline-4">
|
||||
<h4 id="orga51211c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a12306" class="outline-2">
|
||||
<h2 id="org1a12306"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbf70f26" class="outline-2">
|
||||
<h2 id="orgbf70f26"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org75ce7c8" class="outline-3">
|
||||
<h3 id="org75ce7c8"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<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 class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org0d3f19e" class="outline-4">
|
||||
<h4 id="org0d3f19e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga4d613e" class="outline-4">
|
||||
<h4 id="orga4d613e"><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-org0dafe85" class="outline-4">
|
||||
<h4 id="org0dafe85"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb2d9323" class="outline-4">
|
||||
<h4 id="orgb2d9323"><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-orgb82aa22" class="outline-4">
|
||||
<h4 id="orgb82aa22"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org6e61e3f" class="outline-4">
|
||||
<h4 id="org6e61e3f"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgaf58eb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org171f436" 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-org2f76221" class="outline-4">
|
||||
<h4 id="org2f76221"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orge07dd8b" class="outline-4">
|
||||
<h4 id="orge07dd8b"><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-org864062e" class="outline-3">
|
||||
<h3 id="org864062e"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf759496" class="outline-4">
|
||||
<h4 id="orgf759496"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org114ec69" class="outline-4">
|
||||
<h4 id="org114ec69"><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-org9ace02f" class="outline-4">
|
||||
<h4 id="org9ace02f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7f15c52" class="outline-4">
|
||||
<h4 id="org7f15c52"><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-org93ee3b4" class="outline-4">
|
||||
<h4 id="org93ee3b4"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgab924c2" class="outline-4">
|
||||
<h4 id="orgab924c2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org58852b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4513f4a" 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-org788b371" class="outline-4">
|
||||
<h4 id="org788b371"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgee97332" class="outline-4">
|
||||
<h4 id="orgee97332"><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-orgb4b8917" class="outline-3">
|
||||
<h3 id="orgb4b8917"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org716ee40" class="outline-3">
|
||||
<h3 id="org716ee40"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#orgf5b591c">1. Context</a>
|
||||
<li><a href="#org313e6ac">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8e9798">1.1. Data structure</a></li>
|
||||
<li><a href="#org87f1331">1.2. Access functions</a></li>
|
||||
<li><a href="#org637c2ef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6fb5ef3">1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7c50f9">2. Computation</a>
|
||||
<li><a href="#org80a39a1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4e5004d">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgde25516">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf148540">2.1.1. Get</a></li>
|
||||
<li><a href="#org84bc132">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc59c936">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33cbb55">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgdd7d77a">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9353a32">2.2.1. Get</a></li>
|
||||
<li><a href="#orgef8976b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3db4e76">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5b591c" class="outline-2">
|
||||
<h2 id="orgf5b591c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org313e6ac" class="outline-2">
|
||||
<h2 id="org313e6ac"><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-orgc8e9798" class="outline-3">
|
||||
<h3 id="orgc8e9798"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org694c7cd" class="outline-3">
|
||||
<h3 id="org694c7cd"><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-org87f1331" class="outline-3">
|
||||
<h3 id="org87f1331"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2f49bc9" class="outline-3">
|
||||
<h3 id="org2f49bc9"><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-org637c2ef" class="outline-3">
|
||||
<h3 id="org637c2ef"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8d48c78" class="outline-3">
|
||||
<h3 id="org8d48c78"><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-org6fb5ef3" class="outline-3">
|
||||
<h3 id="org6fb5ef3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8a83755" class="outline-3">
|
||||
<h3 id="org8a83755"><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-orgf7c50f9" class="outline-2">
|
||||
<h2 id="orgf7c50f9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org80a39a1" class="outline-2">
|
||||
<h2 id="org80a39a1"><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-org4e5004d" class="outline-3">
|
||||
<h3 id="org4e5004d"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgde25516" class="outline-3">
|
||||
<h3 id="orgde25516"><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-orgf148540" class="outline-4">
|
||||
<h4 id="orgf148540"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org36f1d2d" class="outline-4">
|
||||
<h4 id="org36f1d2d"><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-org84bc132" class="outline-4">
|
||||
<h4 id="org84bc132"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfab9988" class="outline-4">
|
||||
<h4 id="orgfab9988"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgbc1012b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45b66cd" 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-orgc59c936" class="outline-4">
|
||||
<h4 id="orgc59c936"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org773ee26" class="outline-4">
|
||||
<h4 id="org773ee26"><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-org33cbb55" class="outline-3">
|
||||
<h3 id="org33cbb55"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgdd7d77a" class="outline-3">
|
||||
<h3 id="orgdd7d77a"><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-org9353a32" class="outline-4">
|
||||
<h4 id="org9353a32"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3498e79" class="outline-4">
|
||||
<h4 id="org3498e79"><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-orgef8976b" class="outline-4">
|
||||
<h4 id="orgef8976b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org44bd0b8" class="outline-4">
|
||||
<h4 id="org44bd0b8"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org87d5d5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1eb83b5" 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-org3db4e76" class="outline-4">
|
||||
<h4 id="org3db4e76"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1ff3231" class="outline-4">
|
||||
<h4 id="org1ff3231"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#org295b2ef">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9458309">2. Precision</a></li>
|
||||
<li><a href="#org562fc90">3. Range</a></li>
|
||||
<li><a href="#org06a35d1">4. Helper functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org295b2ef" class="outline-2">
|
||||
<h2 id="org295b2ef"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<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 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="org6787ac3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6562ee" 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-org9458309" class="outline-2">
|
||||
<h2 id="org9458309"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4d9957a" class="outline-2">
|
||||
<h2 id="org4d9957a"><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-org562fc90" class="outline-2">
|
||||
<h2 id="org562fc90"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orga077232" class="outline-2">
|
||||
<h2 id="orga077232"><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-org06a35d1" class="outline-2">
|
||||
<h2 id="org06a35d1"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org0e9280d" class="outline-2">
|
||||
<h2 id="org0e9280d"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:21 -->
|
||||
<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="#orge72f016">1. Context</a>
|
||||
<li><a href="#orgd0ce118">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org55967f5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcb5ee44">1.2. Access functions</a>
|
||||
<li><a href="#orgbfe9bf2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd8a7d4c">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc000efa">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org712b9b3">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf172bc1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org520a5d8">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30ce4e4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org00c99de">1.4. Test</a></li>
|
||||
<li><a href="#orgbf20d6c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4d08d40">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge72f016" class="outline-2">
|
||||
<h2 id="orge72f016"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd0ce118" class="outline-2">
|
||||
<h2 id="orgd0ce118"><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-org55967f5" class="outline-3">
|
||||
<h3 id="org55967f5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbfe9bf2" class="outline-3">
|
||||
<h3 id="orgbfe9bf2"><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-orgcb5ee44" class="outline-3">
|
||||
<h3 id="orgcb5ee44"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd8a7d4c" class="outline-3">
|
||||
<h3 id="orgd8a7d4c"><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-orgc000efa" class="outline-4">
|
||||
<h4 id="orgc000efa"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<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 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-org712b9b3" class="outline-4">
|
||||
<h4 id="org712b9b3"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org520a5d8" class="outline-4">
|
||||
<h4 id="org520a5d8"><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-org30ce4e4" class="outline-3">
|
||||
<h3 id="org30ce4e4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbf20d6c" class="outline-3">
|
||||
<h3 id="orgbf20d6c"><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-org00c99de" class="outline-3">
|
||||
<h3 id="org00c99de"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4d08d40" class="outline-3">
|
||||
<h3 id="org4d08d40"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:21</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<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="#orgd8adcf7">1. Headers</a></li>
|
||||
<li><a href="#org68a9d4a">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org76e590f">1. Headers</a></li>
|
||||
<li><a href="#org7a1a81a">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orge1e3232">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org5958ec6">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdac1b5f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaad623d">2.1.2. C header</a></li>
|
||||
<li><a href="#org20ce1df">2.1.3. C source</a></li>
|
||||
<li><a href="#org8ea0973">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3a9e7d">3. Woodbury 2x2</a>
|
||||
<li><a href="#org77e590f">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org7ae76a8">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org9a236de">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6440963">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbe2ab7a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb7576a6">3.1.3. C source</a></li>
|
||||
<li><a href="#orgd773428">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5390326">4. Woodbury 3x3</a>
|
||||
<li><a href="#orga8504ed">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1a60f0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgcb4d0af">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0cf5fae">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org801e68e">4.1.2. C header</a></li>
|
||||
<li><a href="#org3891f85">4.1.3. C source</a></li>
|
||||
<li><a href="#orgace5f91">4.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org55ea687">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org175e03f">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2bae33e">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orge7df1f9">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge79c017">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org11adad0">5.1.2. C header</a></li>
|
||||
<li><a href="#org6d277fa">5.1.3. C source</a></li>
|
||||
<li><a href="#org4fa4bdb">5.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63fb9e8">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org6a2c88e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org08084da">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org7267463">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org37ce433">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org61c9a65">6.1.2. C header</a></li>
|
||||
<li><a href="#orgd0f70fe">6.1.3. C source</a></li>
|
||||
<li><a href="#org217e4cc">6.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a2e937">7. Helper Functions</a>
|
||||
<li><a href="#orgf1242a7">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7af58e7">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org8fc161f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd925eeb">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgea73ce4">7.1.2. C header</a></li>
|
||||
<li><a href="#org6da7e65">7.1.3. C source</a></li>
|
||||
<li><a href="#org6a9d7a8">7.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b8f406">8. End of files</a></li>
|
||||
<li><a href="#orgc98d35e">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8adcf7" class="outline-2">
|
||||
<h2 id="orgd8adcf7"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org76e590f" class="outline-2">
|
||||
<h2 id="org76e590f"><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-org68a9d4a" class="outline-2">
|
||||
<h2 id="org68a9d4a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org7a1a81a" class="outline-2">
|
||||
<h2 id="org7a1a81a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge1e3232" class="outline-3">
|
||||
<h3 id="orge1e3232"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<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 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="orgf15f3b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07a898f" 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-orgdac1b5f" class="outline-4">
|
||||
<h4 id="orgdac1b5f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8de061b" class="outline-4">
|
||||
<h4 id="org8de061b"><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-orgaad623d" class="outline-4">
|
||||
<h4 id="orgaad623d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf39d4b7" class="outline-4">
|
||||
<h4 id="orgf39d4b7"><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-org20ce1df" class="outline-4">
|
||||
<h4 id="org20ce1df"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org77c7273" class="outline-4">
|
||||
<h4 id="org77c7273"><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-org8ea0973" class="outline-4">
|
||||
<h4 id="org8ea0973"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf718aa5" class="outline-4">
|
||||
<h4 id="orgf718aa5"><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-orgf3a9e7d" class="outline-2">
|
||||
<h2 id="orgf3a9e7d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org77e590f" class="outline-2">
|
||||
<h2 id="org77e590f"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7ae76a8" class="outline-3">
|
||||
<h3 id="org7ae76a8"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<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 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="orgdb0daae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8955e36" 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-org6440963" class="outline-4">
|
||||
<h4 id="org6440963"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgac67002" class="outline-4">
|
||||
<h4 id="orgac67002"><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-orgbe2ab7a" class="outline-4">
|
||||
<h4 id="orgbe2ab7a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8e28ac6" class="outline-4">
|
||||
<h4 id="org8e28ac6"><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-orgb7576a6" class="outline-4">
|
||||
<h4 id="orgb7576a6"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6c435a4" class="outline-4">
|
||||
<h4 id="org6c435a4"><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-orgd773428" class="outline-4">
|
||||
<h4 id="orgd773428"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgee43b8b" class="outline-4">
|
||||
<h4 id="orgee43b8b"><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-org5390326" class="outline-2">
|
||||
<h2 id="org5390326"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orga8504ed" class="outline-2">
|
||||
<h2 id="orga8504ed"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb1a60f0" class="outline-3">
|
||||
<h3 id="orgb1a60f0"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<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 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="orgd713918" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb17fd52" 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-org0cf5fae" class="outline-4">
|
||||
<h4 id="org0cf5fae"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb2ca859" class="outline-4">
|
||||
<h4 id="orgb2ca859"><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-org801e68e" class="outline-4">
|
||||
<h4 id="org801e68e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfff88b8" class="outline-4">
|
||||
<h4 id="orgfff88b8"><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-org3891f85" class="outline-4">
|
||||
<h4 id="org3891f85"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6828681" class="outline-4">
|
||||
<h4 id="org6828681"><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-orgace5f91" class="outline-4">
|
||||
<h4 id="orgace5f91"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb5d0073" class="outline-4">
|
||||
<h4 id="orgb5d0073"><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-org55ea687" class="outline-2">
|
||||
<h2 id="org55ea687"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<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 class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2bae33e" class="outline-3">
|
||||
<h3 id="org2bae33e"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<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 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="org8e52687" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4aeb248" 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-orge79c017" class="outline-4">
|
||||
<h4 id="orge79c017"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgde4217c" class="outline-4">
|
||||
<h4 id="orgde4217c"><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-org11adad0" class="outline-4">
|
||||
<h4 id="org11adad0"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8c7a8b2" class="outline-4">
|
||||
<h4 id="org8c7a8b2"><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-org6d277fa" class="outline-4">
|
||||
<h4 id="org6d277fa"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgde0cf28" class="outline-4">
|
||||
<h4 id="orgde0cf28"><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-org4fa4bdb" class="outline-4">
|
||||
<h4 id="org4fa4bdb"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgc05b1d2" class="outline-4">
|
||||
<h4 id="orgc05b1d2"><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-org63fb9e8" class="outline-2">
|
||||
<h2 id="org63fb9e8"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<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 class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org08084da" class="outline-3">
|
||||
<h3 id="org08084da"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<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 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="orgc670c73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4b1f82" 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-org37ce433" class="outline-4">
|
||||
<h4 id="org37ce433"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc42e711" class="outline-4">
|
||||
<h4 id="orgc42e711"><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-org61c9a65" class="outline-4">
|
||||
<h4 id="org61c9a65"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7e22908" class="outline-4">
|
||||
<h4 id="org7e22908"><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-orgd0f70fe" class="outline-4">
|
||||
<h4 id="orgd0f70fe"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4286ce1" class="outline-4">
|
||||
<h4 id="org4286ce1"><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-org217e4cc" class="outline-4">
|
||||
<h4 id="org217e4cc"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org2ce90b9" class="outline-4">
|
||||
<h4 id="org2ce90b9"><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-org7a2e937" class="outline-2">
|
||||
<h2 id="org7a2e937"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf1242a7" class="outline-2">
|
||||
<h2 id="orgf1242a7"><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-org7af58e7" class="outline-3">
|
||||
<h3 id="org7af58e7"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<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 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="orgaa0d8b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1391a31" 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-orgd925eeb" class="outline-4">
|
||||
<h4 id="orgd925eeb"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga558926" class="outline-4">
|
||||
<h4 id="orga558926"><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-orgea73ce4" class="outline-4">
|
||||
<h4 id="orgea73ce4"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3ddbbe2" class="outline-4">
|
||||
<h4 id="org3ddbbe2"><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-org6da7e65" class="outline-4">
|
||||
<h4 id="org6da7e65"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org3898092" class="outline-4">
|
||||
<h4 id="org3898092"><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-org6a9d7a8" class="outline-4">
|
||||
<h4 id="org6a9d7a8"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2593b28" class="outline-4">
|
||||
<h4 id="org2593b28"><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-org9b8f406" class="outline-2">
|
||||
<h2 id="org9b8f406"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgc98d35e" class="outline-2">
|
||||
<h2 id="orgc98d35e"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</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>
|
||||
<!-- 2022-09-09 Fri 11:59 -->
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<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="#org6bd87c1">1. CHBrClF</a>
|
||||
<li><a href="#orga8acd34">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgb935089">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga106d1a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf71bf83">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org93b7367">1.4. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79652a8">2. N2</a>
|
||||
<li><a href="#org43de70d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orga902ff0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb5bfbf3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org058ae0f">2.3. Jastrow related data</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bd87c1" class="outline-2">
|
||||
<h2 id="org6bd87c1"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orga8acd34" class="outline-2">
|
||||
<h2 id="orga8acd34"><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-orgb935089" class="outline-3">
|
||||
<h3 id="orgb935089"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge763855" class="outline-3">
|
||||
<h3 id="orge763855"><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-orga106d1a" class="outline-3">
|
||||
<h3 id="orga106d1a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgd90a1ca" class="outline-3">
|
||||
<h3 id="orgd90a1ca"><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-orgf71bf83" class="outline-3">
|
||||
<h3 id="orgf71bf83"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org60b19df" class="outline-3">
|
||||
<h3 id="org60b19df"><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-org93b7367" class="outline-3">
|
||||
<h3 id="org93b7367"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org07ae7f6" class="outline-3">
|
||||
<h3 id="org07ae7f6"><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-org79652a8" class="outline-2">
|
||||
<h2 id="org79652a8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org43de70d" class="outline-2">
|
||||
<h2 id="org43de70d"><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-orga902ff0" class="outline-3">
|
||||
<h3 id="orga902ff0"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgcdd1aee" class="outline-3">
|
||||
<h3 id="orgcdd1aee"><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-orgb5bfbf3" class="outline-3">
|
||||
<h3 id="orgb5bfbf3"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgebffb8c" class="outline-3">
|
||||
<h3 id="orgebffb8c"><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-org058ae0f" class="outline-3">
|
||||
<h3 id="org058ae0f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org6aa1640" class="outline-3">
|
||||
<h3 id="org6aa1640"><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: 2022-09-09 Fri 11:59</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<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="#org2ac82d2">1. Local functions</a>
|
||||
<li><a href="#orgab0755e">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org730038d">1.1. Open file</a></li>
|
||||
<li><a href="#org012afb3">1.2. Electron</a></li>
|
||||
<li><a href="#org9d3e6fd">1.3. Nucleus</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org8e18d41">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org960b339">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4af4f5e">1.3.3. Nuclear coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org372a8bd">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org3709247">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org08e98c9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd5d0c6f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgcb14382">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgeebe52c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org056b452">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf2f4cdb">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org900a4b1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org0f0add7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org052b266">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9ae6da5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb5f60b7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org79fe2ad">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdc13dab">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga02c66a">1.4.14. AO Normalization</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f41a35">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org154cbed">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1209d7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgeb03697">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org168108b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1abaf73">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org108521e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgcaf5915">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9c1716">2. Read everything</a></li>
|
||||
<li><a href="#org10e7061">3. Test</a>
|
||||
<li><a href="#org84dd02d">2. Read everything</a></li>
|
||||
<li><a href="#orgb9dfca3">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6cbef0f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org399f1f8">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org25d83e9">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge5653fd">3.0.4. MO Basis</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ac82d2" class="outline-2">
|
||||
<h2 id="org2ac82d2"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgab0755e" class="outline-2">
|
||||
<h2 id="orgab0755e"><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-org730038d" class="outline-3">
|
||||
<h3 id="org730038d"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org91fe795" class="outline-3">
|
||||
<h3 id="org91fe795"><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-org012afb3" class="outline-3">
|
||||
<h3 id="org012afb3"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgd3541c0" class="outline-3">
|
||||
<h3 id="orgd3541c0"><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-org9d3e6fd" class="outline-3">
|
||||
<h3 id="org9d3e6fd"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgae8f1cd" class="outline-3">
|
||||
<h3 id="orgae8f1cd"><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-org8e18d41" class="outline-4">
|
||||
<h4 id="org8e18d41"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<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 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-org960b339" class="outline-4">
|
||||
<h4 id="org960b339"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orge475510" class="outline-4">
|
||||
<h4 id="orge475510"><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-org4af4f5e" class="outline-4">
|
||||
<h4 id="org4af4f5e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org597533e" class="outline-4">
|
||||
<h4 id="org597533e"><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-org372a8bd" class="outline-3">
|
||||
<h3 id="org372a8bd"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<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 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-org08e98c9" class="outline-4">
|
||||
<h4 id="org08e98c9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<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 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-orgd5d0c6f" class="outline-4">
|
||||
<h4 id="orgd5d0c6f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<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 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-orgcb14382" class="outline-4">
|
||||
<h4 id="orgcb14382"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<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 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-orgeebe52c" class="outline-4">
|
||||
<h4 id="orgeebe52c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<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 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-org056b452" class="outline-4">
|
||||
<h4 id="org056b452"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<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 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-orgf2f4cdb" class="outline-4">
|
||||
<h4 id="orgf2f4cdb"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<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 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-org900a4b1" class="outline-4">
|
||||
<h4 id="org900a4b1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org673dd3b" class="outline-4">
|
||||
<h4 id="org673dd3b"><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-org0f0add7" class="outline-4">
|
||||
<h4 id="org0f0add7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<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 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-org052b266" class="outline-4">
|
||||
<h4 id="org052b266"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<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 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-org9ae6da5" class="outline-4">
|
||||
<h4 id="org9ae6da5"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<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 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-orgb5f60b7" class="outline-4">
|
||||
<h4 id="orgb5f60b7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgacf01b1" class="outline-4">
|
||||
<h4 id="orgacf01b1"><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-org79fe2ad" class="outline-4">
|
||||
<h4 id="org79fe2ad"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgc5859da" class="outline-4">
|
||||
<h4 id="orgc5859da"><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-orgdc13dab" class="outline-4">
|
||||
<h4 id="orgdc13dab"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<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 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-orga02c66a" class="outline-4">
|
||||
<h4 id="orga02c66a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org9915f67" class="outline-4">
|
||||
<h4 id="org9915f67"><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-org3f41a35" class="outline-3">
|
||||
<h3 id="org3f41a35"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org154cbed" class="outline-3">
|
||||
<h3 id="org154cbed"><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-orgb1209d7" class="outline-4">
|
||||
<h4 id="orgb1209d7"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<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 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-orgeb03697" class="outline-4">
|
||||
<h4 id="orgeb03697"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org1abaf73" class="outline-4">
|
||||
<h4 id="org1abaf73"><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-org108521e" class="outline-3">
|
||||
<h3 id="org108521e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<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>
|
||||
</div>
|
||||
<div id="outline-container-orge9c1716" class="outline-2">
|
||||
<h2 id="orge9c1716"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org84dd02d" class="outline-2">
|
||||
<h2 id="org84dd02d"><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-org10e7061" class="outline-2">
|
||||
<h2 id="org10e7061"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgb9dfca3" class="outline-2">
|
||||
<h2 id="orgb9dfca3"><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-org6cbef0f" class="outline-4">
|
||||
<h4 id="org6cbef0f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org11f0f66" class="outline-4">
|
||||
<h4 id="org11f0f66"><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-org399f1f8" class="outline-4">
|
||||
<h4 id="org399f1f8"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgee21fa5" class="outline-4">
|
||||
<h4 id="orgee21fa5"><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-org25d83e9" class="outline-4">
|
||||
<h4 id="org25d83e9"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb42bcca" class="outline-4">
|
||||
<h4 id="orgb42bcca"><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-orge5653fd" class="outline-4">
|
||||
<h4 id="orge5653fd"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgfb99c8f" class="outline-4">
|
||||
<h4 id="orgfb99c8f"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</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>
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<!-- 2022-09-22 Thu 10:22 -->
|
||||
<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="#orgd091bc2">1. Verificarlo probes</a>
|
||||
<li><a href="#org73ba6b1">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgecb2abd">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf0d9acf">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8a49aea">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org128ca2a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc682a2b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c02b36">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2326d79">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd091bc2" class="outline-2">
|
||||
<h2 id="orgd091bc2"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org73ba6b1" class="outline-2">
|
||||
<h2 id="org73ba6b1"><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-orgecb2abd" class="outline-3">
|
||||
<h3 id="orgecb2abd"><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-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 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-orgf0d9acf" class="outline-3">
|
||||
<h3 id="orgf0d9acf"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<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 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-org8a49aea" class="outline-3">
|
||||
<h3 id="org8a49aea"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<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 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-org128ca2a" class="outline-3">
|
||||
<h3 id="org128ca2a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<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 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-orgc682a2b" class="outline-3">
|
||||
<h3 id="orgc682a2b"><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-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 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-org0c02b36" class="outline-2">
|
||||
<h2 id="org0c02b36"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2326d79" class="outline-2">
|
||||
<h2 id="org2326d79"><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: 2022-09-09 Fri 11:58</p>
|
||||
<p class="date">Created: 2022-09-22 Thu 10:22</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