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commit
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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||||
<!-- 2022-09-23 Fri 13:59 -->
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<!-- 2022-09-28 Wed 07:38 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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||||
@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-09-23 Fri 13:59</p>
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||||
<p class="date">Created: 2022-09-28 Wed 07:38</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
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||||
</body>
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||||
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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||||
<!-- 2022-09-23 Fri 13:59 -->
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||||
<!-- 2022-09-28 Wed 07:38 -->
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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>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org29790b6">1. Installing QMCkl</a>
|
||||
<li><a href="#org0bfb2f9">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org9aa49de">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org813a878">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org64383b3">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org92d2d03">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
|
||||
<li><a href="#orgbd3c2b2">2. Using QMCkl</a></li>
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||||
<li><a href="#org0b1d930">3. Developing in QMCkl</a>
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||||
<li><a href="#orgc05a975">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgce4e581">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org4e4757a">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5e32627">3.2. Source code editing</a></li>
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||||
<li><a href="#org5382369">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org503d65b">3.4. Coding rules</a></li>
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||||
<li><a href="#org46c899c">3.5. Design of the library</a></li>
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<li><a href="#org25399df">3.6. Naming conventions</a></li>
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<li><a href="#orgd0f51b4">3.7. Application programming interface</a></li>
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<li><a href="#org4887c35">3.8. Global state</a></li>
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||||
<li><a href="#org63ac0a9">3.9. Headers</a></li>
|
||||
<li><a href="#orgab4aa8f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgfbd9f81">3.11. High-level functions</a></li>
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||||
<li><a href="#org1e98f74">3.12. Numerical precision</a></li>
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||||
<li><a href="#org1027911">3.13. Algorithms</a></li>
|
||||
<li><a href="#org4b55976">3.1. Literate programming</a></li>
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||||
<li><a href="#orgd262f97">3.2. Source code editing</a></li>
|
||||
<li><a href="#org99d4343">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgdce37bc">3.4. Coding rules</a></li>
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||||
<li><a href="#org5c5481b">3.5. Design of the library</a></li>
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||||
<li><a href="#orgee29033">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org31107f5">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org421a76e">3.8. Global state</a></li>
|
||||
<li><a href="#org8f0e733">3.9. Headers</a></li>
|
||||
<li><a href="#org8de6f50">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd1458ce">3.11. High-level functions</a></li>
|
||||
<li><a href="#org2d8c78b">3.12. Numerical precision</a></li>
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<li><a href="#orgcb989ea">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-org29790b6" class="outline-2">
|
||||
<h2 id="org29790b6"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org0bfb2f9" class="outline-2">
|
||||
<h2 id="org0bfb2f9"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org9aa49de" class="outline-3">
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||||
<h3 id="org9aa49de"><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-org64383b3" class="outline-3">
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||||
<h3 id="org64383b3"><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-org813a878" class="outline-3">
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<h3 id="org813a878"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org92d2d03" class="outline-3">
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<h3 id="org92d2d03"><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-orgbd3c2b2" class="outline-2">
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<h2 id="orgbd3c2b2"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgc05a975" class="outline-2">
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<h2 id="orgc05a975"><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-org0b1d930" class="outline-2">
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<h2 id="org0b1d930"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgce4e581" class="outline-2">
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<h2 id="orgce4e581"><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-org4e4757a" class="outline-3">
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<h3 id="org4e4757a"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org4b55976" class="outline-3">
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<h3 id="org4b55976"><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-org5e32627" class="outline-3">
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<h3 id="org5e32627"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgd262f97" class="outline-3">
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||||
<h3 id="orgd262f97"><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-org5382369" class="outline-3">
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<h3 id="org5382369"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org99d4343" class="outline-3">
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<h3 id="org99d4343"><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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||||
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<div id="outline-container-org503d65b" class="outline-3">
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||||
<h3 id="org503d65b"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgdce37bc" class="outline-3">
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||||
<h3 id="orgdce37bc"><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>
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||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org46c899c" class="outline-3">
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||||
<h3 id="org46c899c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org5c5481b" class="outline-3">
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||||
<h3 id="org5c5481b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<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-org25399df" class="outline-3">
|
||||
<h3 id="org25399df"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgee29033" class="outline-3">
|
||||
<h3 id="orgee29033"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
|
||||
</div>
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||||
<div id="outline-container-orgd0f51b4" class="outline-3">
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||||
<h3 id="orgd0f51b4"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org31107f5" class="outline-3">
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||||
<h3 id="org31107f5"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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In the C language, the number of bits used by the integer types can change
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@ -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-org4887c35" class="outline-3">
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||||
<h3 id="org4887c35"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org421a76e" class="outline-3">
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||||
<h3 id="org421a76e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org36adb82">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org12624f5">=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-org63ac0a9" class="outline-3">
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||||
<h3 id="org63ac0a9"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org8f0e733" class="outline-3">
|
||||
<h3 id="org8f0e733"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab4aa8f" class="outline-3">
|
||||
<h3 id="orgab4aa8f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org8de6f50" class="outline-3">
|
||||
<h3 id="org8de6f50"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org36adb82"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org12624f5"><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-orgfbd9f81" class="outline-3">
|
||||
<h3 id="orgfbd9f81"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgd1458ce" class="outline-3">
|
||||
<h3 id="orgd1458ce"><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-org1e98f74" class="outline-3">
|
||||
<h3 id="org1e98f74"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org2d8c78b" class="outline-3">
|
||||
<h3 id="org2d8c78b"><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="#org36adb82"><code>context</code></a> variable.
|
||||
specified in the <a href="#org12624f5"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1027911" class="outline-3">
|
||||
<h3 id="org1027911"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgcb989ea" class="outline-3">
|
||||
<h3 id="orgcb989ea"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org2bb7de1">1. Introduction</a></li>
|
||||
<li><a href="#org259358c">2. Context</a>
|
||||
<li><a href="#orgf5b9328">1. Introduction</a></li>
|
||||
<li><a href="#orgf5bf680">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1834c2e">2.1. Constant data</a>
|
||||
<li><a href="#orgc56fb59">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org07ca453">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgde41c2c">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb26b81e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org1106f92">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org5d36340">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd99bcf9">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge49e43c">2.1.2. Access functions</a>
|
||||
<li><a href="#orgb3c20d1">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1634ac2">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org857d5d7">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb06f44c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgbd0879d">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org207d61b">2.2. Computed data</a>
|
||||
<li><a href="#org328d90c">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org73c27f2">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge0f6ae5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org174dee7">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org2e73b87">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org327900c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgea7bc99">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91d6ee3">3. Radial part</a>
|
||||
<li><a href="#org3efff92">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org04838ca">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgc9c5760">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgb05a511">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org275949a">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1d32d1c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org0892c1d">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78a70fc">4. Polynomial part</a>
|
||||
<li><a href="#orgdde376e">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4e4b6e7">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb03ea8e">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgc129b57">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgfff5683">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc78926c">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgbf7d752">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org69577ae">5.1. Values only</a>
|
||||
<li><a href="#org806666e">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org121194e">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc76544a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org1fcc521">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org783416d">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5b03853">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3733a5d">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8ea2b0">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org2c9eba6">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1aa5c80">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb17b5cb">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org9d34fa0">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org4b6f353">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org32b63b8">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org9d23bbc">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-org2bb7de1" class="outline-2">
|
||||
<h2 id="org2bb7de1"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgf5b9328" class="outline-2">
|
||||
<h2 id="orgf5b9328"><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-org259358c" class="outline-2">
|
||||
<h2 id="org259358c"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf5bf680" class="outline-2">
|
||||
<h2 id="orgf5bf680"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1834c2e" class="outline-3">
|
||||
<h3 id="org1834c2e"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgc56fb59" class="outline-3">
|
||||
<h3 id="orgc56fb59"><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="org62a0409" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3827e8a" 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="org75b9094"><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="orgf2832e0"><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="org1d36e47"><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="org10900de"><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-org07ca453" class="outline-4">
|
||||
<h4 id="org07ca453"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgde41c2c" class="outline-4">
|
||||
<h4 id="orgde41c2c"><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="#org259358c">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf5bf680">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb26b81e" class="outline-5">
|
||||
<h5 id="orgb26b81e"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org5d36340" class="outline-5">
|
||||
<h5 id="org5d36340"><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-org1106f92" class="outline-5">
|
||||
<h5 id="org1106f92"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd99bcf9" class="outline-5">
|
||||
<h5 id="orgd99bcf9"><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-orge49e43c" class="outline-4">
|
||||
<h4 id="orge49e43c"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgb3c20d1" class="outline-4">
|
||||
<h4 id="orgb3c20d1"><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="#org259358c">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf5bf680">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1634ac2" class="outline-5">
|
||||
<h5 id="org1634ac2"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb06f44c" class="outline-5">
|
||||
<h5 id="orgb06f44c"><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-org857d5d7" class="outline-5">
|
||||
<h5 id="org857d5d7"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbd0879d" class="outline-5">
|
||||
<h5 id="orgbd0879d"><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-org207d61b" class="outline-3">
|
||||
<h3 id="org207d61b"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org328d90c" class="outline-3">
|
||||
<h3 id="org328d90c"><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-org73c27f2" class="outline-4">
|
||||
<h4 id="org73c27f2"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org2e73b87" class="outline-4">
|
||||
<h4 id="org2e73b87"><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-orge0f6ae5" class="outline-4">
|
||||
<h4 id="orge0f6ae5"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org327900c" class="outline-4">
|
||||
<h4 id="org327900c"><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-org174dee7" class="outline-4">
|
||||
<h4 id="org174dee7"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgea7bc99" class="outline-4">
|
||||
<h4 id="orgea7bc99"><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="#orgc9c5760">3.2</a>.
|
||||
See section <a href="#org1d32d1c">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgc9c5760">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgb05a511">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org0892c1d">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgb05a511">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="#orgc78926c">5</a>.
|
||||
See section <a href="#orgbf7d752">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="#orgc78926c">5</a>.
|
||||
the current coordinates. See section <a href="#orgbf7d752">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91d6ee3" class="outline-2">
|
||||
<h2 id="org91d6ee3"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org3efff92" class="outline-2">
|
||||
<h2 id="org3efff92"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org04838ca" class="outline-3">
|
||||
<h3 id="org04838ca"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org275949a" class="outline-3">
|
||||
<h3 id="org275949a"><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-orgc9c5760" class="outline-3">
|
||||
<h3 id="orgc9c5760"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org1d32d1c" class="outline-3">
|
||||
<h3 id="org1d32d1c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org0fc4dd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b03dfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb05a511" class="outline-3">
|
||||
<h3 id="orgb05a511"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org0892c1d" class="outline-3">
|
||||
<h3 id="org0892c1d"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org4d432e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org90e2c51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78a70fc" class="outline-2">
|
||||
<h2 id="org78a70fc"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgdde376e" class="outline-2">
|
||||
<h2 id="orgdde376e"><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-org4e4b6e7" class="outline-3">
|
||||
<h3 id="org4e4b6e7"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgc129b57" class="outline-3">
|
||||
<h3 id="orgc129b57"><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="org9e033c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f51e12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb03ea8e" class="outline-3">
|
||||
<h3 id="orgb03ea8e"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgfff5683" class="outline-3">
|
||||
<h3 id="orgfff5683"><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="orge6d41c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org261ea70" 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-orgc78926c" class="outline-2">
|
||||
<h2 id="orgc78926c"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgbf7d752" class="outline-2">
|
||||
<h2 id="orgbf7d752"><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-org69577ae" class="outline-3">
|
||||
<h3 id="org69577ae"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org806666e" class="outline-3">
|
||||
<h3 id="org806666e"><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-org121194e" class="outline-4">
|
||||
<h4 id="org121194e"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org783416d" class="outline-4">
|
||||
<h4 id="org783416d"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org5797ae8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde6b124" 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-orgc76544a" class="outline-4">
|
||||
<h4 id="orgc76544a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5b03853" class="outline-4">
|
||||
<h4 id="org5b03853"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org284ae60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3dfaf3" 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-org1fcc521" class="outline-4">
|
||||
<h4 id="org1fcc521"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3733a5d" class="outline-4">
|
||||
<h4 id="org3733a5d"><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-orgc8ea2b0" class="outline-3">
|
||||
<h3 id="orgc8ea2b0"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org2c9eba6" class="outline-3">
|
||||
<h3 id="org2c9eba6"><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-org1aa5c80" class="outline-4">
|
||||
<h4 id="org1aa5c80"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org4b6f353" class="outline-4">
|
||||
<h4 id="org4b6f353"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgeac22dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f0b236" 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-orgb17b5cb" class="outline-4">
|
||||
<h4 id="orgb17b5cb"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org32b63b8" class="outline-4">
|
||||
<h4 id="org32b63b8"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org24f3a11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org104e002" 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-org9d34fa0" class="outline-4">
|
||||
<h4 id="org9d34fa0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9d23bbc" class="outline-4">
|
||||
<h4 id="org9d23bbc"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orgec74bd5">-</a></li>
|
||||
<li><a href="#org2aa5635">1. Data types</a>
|
||||
<li><a href="#org65ecc13">-</a></li>
|
||||
<li><a href="#org5ac5131">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org5866873">1.1. Vector</a></li>
|
||||
<li><a href="#orgcf896a6">1.2. Matrix</a></li>
|
||||
<li><a href="#orge58e405">1.3. Tensor</a></li>
|
||||
<li><a href="#org68f3f73">1.4. Reshaping</a>
|
||||
<li><a href="#org32aa9f7">1.1. Vector</a></li>
|
||||
<li><a href="#orge9992da">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd1c083a">1.3. Tensor</a></li>
|
||||
<li><a href="#org08c39dc">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org6f1b60c">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org705047c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgfa0d7cd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org9a7c7ca">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org4b60b56">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org1b4dbae">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgdec72ad">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf12d01a">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org777327d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf3b1d23">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org747fe26">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org27d8641">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70fa211">1.5. Access macros</a></li>
|
||||
<li><a href="#org00018ac">1.6. Set all elements</a>
|
||||
<li><a href="#org7bb01ff">1.5. Access macros</a></li>
|
||||
<li><a href="#org6753d69">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org65db317">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgedfed0b">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org795fddc">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgb3c0eb6">1.6.1. Vector</a></li>
|
||||
<li><a href="#org53ceb5a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org266e9c4">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7247157">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org6aee4d1">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c1a683">2. Matrix operations</a>
|
||||
<li><a href="#orgf6d98a6">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb498f1a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd61541d">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org5103def">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org52f07f8">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org54a9648">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgcec689c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgfff8ed8">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org10dfc4c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1c5d5a2">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org2a95890">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaa4eadd">2.5.1. C interface</a></li>
|
||||
<li><a href="#org0096055">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6eb0420">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org4b53d87">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec74bd5" class="outline-2">
|
||||
<h2 id="orgec74bd5">-</h2>
|
||||
<div class="outline-text-2" id="text-orgec74bd5">
|
||||
<div id="outline-container-org65ecc13" class="outline-2">
|
||||
<h2 id="org65ecc13">-</h2>
|
||||
<div class="outline-text-2" id="text-org65ecc13">
|
||||
<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-org2aa5635" class="outline-2">
|
||||
<h2 id="org2aa5635"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5ac5131" class="outline-2">
|
||||
<h2 id="org5ac5131"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5866873" class="outline-3">
|
||||
<h3 id="org5866873"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org32aa9f7" class="outline-3">
|
||||
<h3 id="org32aa9f7"><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-orgcf896a6" class="outline-3">
|
||||
<h3 id="orgcf896a6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orge9992da" class="outline-3">
|
||||
<h3 id="orge9992da"><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-orge58e405" class="outline-3">
|
||||
<h3 id="orge58e405"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd1c083a" class="outline-3">
|
||||
<h3 id="orgd1c083a"><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-org68f3f73" class="outline-3">
|
||||
<h3 id="org68f3f73"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org08c39dc" class="outline-3">
|
||||
<h3 id="org08c39dc"><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-org6f1b60c" class="outline-4">
|
||||
<h4 id="org6f1b60c"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgdec72ad" class="outline-4">
|
||||
<h4 id="orgdec72ad"><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-org705047c" class="outline-4">
|
||||
<h4 id="org705047c"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf12d01a" class="outline-4">
|
||||
<h4 id="orgf12d01a"><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-orgfa0d7cd" class="outline-4">
|
||||
<h4 id="orgfa0d7cd"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org777327d" class="outline-4">
|
||||
<h4 id="org777327d"><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-org9a7c7ca" class="outline-4">
|
||||
<h4 id="org9a7c7ca"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgf3b1d23" class="outline-4">
|
||||
<h4 id="orgf3b1d23"><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-org4b60b56" class="outline-4">
|
||||
<h4 id="org4b60b56"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org747fe26" class="outline-4">
|
||||
<h4 id="org747fe26"><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-org1b4dbae" class="outline-4">
|
||||
<h4 id="org1b4dbae"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org27d8641" class="outline-4">
|
||||
<h4 id="org27d8641"><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-org70fa211" class="outline-3">
|
||||
<h3 id="org70fa211"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org7bb01ff" class="outline-3">
|
||||
<h3 id="org7bb01ff"><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-org00018ac" class="outline-3">
|
||||
<h3 id="org00018ac"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org6753d69" class="outline-3">
|
||||
<h3 id="org6753d69"><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-org65db317" class="outline-4">
|
||||
<h4 id="org65db317"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgb3c0eb6" class="outline-4">
|
||||
<h4 id="orgb3c0eb6"><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-orgedfed0b" class="outline-4">
|
||||
<h4 id="orgedfed0b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org53ceb5a" class="outline-4">
|
||||
<h4 id="org53ceb5a"><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-org795fddc" class="outline-4">
|
||||
<h4 id="org795fddc"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org266e9c4" class="outline-4">
|
||||
<h4 id="org266e9c4"><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-org7247157" class="outline-3">
|
||||
<h3 id="org7247157"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org6aee4d1" class="outline-3">
|
||||
<h3 id="org6aee4d1"><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-org6c1a683" class="outline-2">
|
||||
<h2 id="org6c1a683"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgf6d98a6" class="outline-2">
|
||||
<h2 id="orgf6d98a6"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb498f1a" class="outline-3">
|
||||
<h3 id="orgb498f1a"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgcec689c" class="outline-3">
|
||||
<h3 id="orgcec689c"><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="org6178ec1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org262a918" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd61541d" class="outline-3">
|
||||
<h3 id="orgd61541d"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgfff8ed8" class="outline-3">
|
||||
<h3 id="orgfff8ed8"><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="org641c44d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3dd119a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5103def" class="outline-3">
|
||||
<h3 id="org5103def"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org10dfc4c" class="outline-3">
|
||||
<h3 id="org10dfc4c"><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="org3b43154" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga96e11e" 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-org52f07f8" class="outline-3">
|
||||
<h3 id="org52f07f8"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org1c5d5a2" class="outline-3">
|
||||
<h3 id="org1c5d5a2"><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="org382343e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d34c83" 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-org54a9648" class="outline-3">
|
||||
<h3 id="org54a9648"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org2a95890" class="outline-3">
|
||||
<h3 id="org2a95890"><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="org0fe5bcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35851f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa4eadd" class="outline-4">
|
||||
<h4 id="orgaa4eadd"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org0096055" class="outline-4">
|
||||
<h4 id="org0096055"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb0420" class="outline-3">
|
||||
<h3 id="org6eb0420"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org4b53d87" class="outline-3">
|
||||
<h3 id="org4b53d87"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org12ae5a2">1. Context handling</a>
|
||||
<li><a href="#org429a298">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org52fea6f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdde1161">1.2. Creation</a></li>
|
||||
<li><a href="#org0944eae">1.3. Locking</a></li>
|
||||
<li><a href="#org942ffd2">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga69f943">1.5. Destroy</a></li>
|
||||
<li><a href="#org9edbe27">1.1. Data structure</a></li>
|
||||
<li><a href="#org37fc2e5">1.2. Creation</a></li>
|
||||
<li><a href="#orgd84508c">1.3. Locking</a></li>
|
||||
<li><a href="#orgf8c8e89">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7cacb00">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12ae5a2" class="outline-2">
|
||||
<h2 id="org12ae5a2"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org429a298" class="outline-2">
|
||||
<h2 id="org429a298"><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="org3722fbc"><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="org1b21272"><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-org52fea6f" class="outline-3">
|
||||
<h3 id="org52fea6f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9edbe27" class="outline-3">
|
||||
<h3 id="org9edbe27"><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="#orgdde1161"><code>qmckl_context_create</code></a> <a href="#orga69f943"><code>qmckl_context_destroy</code></a> and <a href="#org942ffd2"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org37fc2e5"><code>qmckl_context_create</code></a> <a href="#org7cacb00"><code>qmckl_context_destroy</code></a> and <a href="#orgf8c8e89"><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-orgdde1161" class="outline-3">
|
||||
<h3 id="orgdde1161"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org37fc2e5" class="outline-3">
|
||||
<h3 id="org37fc2e5"><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-org0944eae" class="outline-3">
|
||||
<h3 id="org0944eae"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgd84508c" class="outline-3">
|
||||
<h3 id="orgd84508c"><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-org942ffd2" class="outline-3">
|
||||
<h3 id="org942ffd2"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgf8c8e89" class="outline-3">
|
||||
<h3 id="orgf8c8e89"><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-orga69f943" class="outline-3">
|
||||
<h3 id="orga69f943"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org7cacb00" class="outline-3">
|
||||
<h3 id="org7cacb00"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org92c87ef">1. Context</a>
|
||||
<li><a href="#org9521e48">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf22e36">1.1. Data structure</a></li>
|
||||
<li><a href="#org4df2770">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf8cbb3c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf55bcae">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org415f07c">1.5. Test</a></li>
|
||||
<li><a href="#org8c6c2a0">1.1. Data structure</a></li>
|
||||
<li><a href="#org63a8d0e">1.2. Access functions</a></li>
|
||||
<li><a href="#org6b817d1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2229daa">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf1e60dd">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0cf746d">2. Computation</a>
|
||||
<li><a href="#org92cf90d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb58a7e3">2.1. Determinant matrix</a>
|
||||
<li><a href="#org2c10bc9">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2cba1a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1b1884">2.1.2. Provide</a></li>
|
||||
<li><a href="#org71f820b">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org870059e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org18d2c71">2.1.5. Test</a></li>
|
||||
<li><a href="#org53d166b">2.1.1. Get</a></li>
|
||||
<li><a href="#org45c9cec">2.1.2. Provide</a></li>
|
||||
<li><a href="#org680a97e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2383677">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgc888944">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6140fe">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org5e398cf">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge530e71">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbbbb9f5">2.2.2. Provide</a></li>
|
||||
<li><a href="#org942d953">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfe956a3">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orge567f51">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfe16938">2.2.2. Provide</a></li>
|
||||
<li><a href="#org342ba81">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org40e6b46">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-org92c87ef" class="outline-2">
|
||||
<h2 id="org92c87ef"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9521e48" class="outline-2">
|
||||
<h2 id="org9521e48"><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-orgdf22e36" class="outline-3">
|
||||
<h3 id="orgdf22e36"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8c6c2a0" class="outline-3">
|
||||
<h3 id="org8c6c2a0"><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-org4df2770" class="outline-3">
|
||||
<h3 id="org4df2770"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org63a8d0e" class="outline-3">
|
||||
<h3 id="org63a8d0e"><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-orgf8cbb3c" class="outline-3">
|
||||
<h3 id="orgf8cbb3c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6b817d1" class="outline-3">
|
||||
<h3 id="org6b817d1"><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-orgf55bcae" class="outline-3">
|
||||
<h3 id="orgf55bcae"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org2229daa" class="outline-3">
|
||||
<h3 id="org2229daa"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org415f07c" class="outline-3">
|
||||
<h3 id="org415f07c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgf1e60dd" class="outline-3">
|
||||
<h3 id="orgf1e60dd"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0cf746d" class="outline-2">
|
||||
<h2 id="org0cf746d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org92cf90d" class="outline-2">
|
||||
<h2 id="org92cf90d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb58a7e3" class="outline-3">
|
||||
<h3 id="orgb58a7e3"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org2c10bc9" class="outline-3">
|
||||
<h3 id="org2c10bc9"><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-orgd2cba1a" class="outline-4">
|
||||
<h4 id="orgd2cba1a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org53d166b" class="outline-4">
|
||||
<h4 id="org53d166b"><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-orgd1b1884" class="outline-4">
|
||||
<h4 id="orgd1b1884"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org45c9cec" class="outline-4">
|
||||
<h4 id="org45c9cec"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71f820b" class="outline-4">
|
||||
<h4 id="org71f820b"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org680a97e" class="outline-4">
|
||||
<h4 id="org680a97e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd29f4cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe5db85" 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-org870059e" class="outline-4">
|
||||
<h4 id="org870059e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2383677" class="outline-4">
|
||||
<h4 id="org2383677"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orge3d2008" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfcfdcee" 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-org18d2c71" class="outline-4">
|
||||
<h4 id="org18d2c71"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgc888944" class="outline-4">
|
||||
<h4 id="orgc888944"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6140fe" class="outline-3">
|
||||
<h3 id="orge6140fe"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org5e398cf" class="outline-3">
|
||||
<h3 id="org5e398cf"><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-orge530e71" class="outline-4">
|
||||
<h4 id="orge530e71"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge567f51" class="outline-4">
|
||||
<h4 id="orge567f51"><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-orgbbbb9f5" class="outline-4">
|
||||
<h4 id="orgbbbb9f5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfe16938" class="outline-4">
|
||||
<h4 id="orgfe16938"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org942d953" class="outline-4">
|
||||
<h4 id="org942d953"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org342ba81" class="outline-4">
|
||||
<h4 id="org342ba81"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org95a72bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org004874c" 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-orgfe956a3" class="outline-4">
|
||||
<h4 id="orgfe956a3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org40e6b46" class="outline-4">
|
||||
<h4 id="org40e6b46"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgbbe54db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e3409e" 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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org7e20341">1. Squared distance</a>
|
||||
<li><a href="#org153e0da">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org334283c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org77b50c9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6658594">1.1.1. Performance</a></li>
|
||||
<li><a href="#org934f64b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf791d1d">2. Distance</a>
|
||||
<li><a href="#org9d0b484">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc36fa1">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org81f884c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf06be92">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7680615">2.1.2. C header</a></li>
|
||||
<li><a href="#orge9aaddd">2.1.3. Source</a></li>
|
||||
<li><a href="#orgad2c874">2.1.4. Performance</a></li>
|
||||
<li><a href="#org139493f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org258833e">2.1.2. C header</a></li>
|
||||
<li><a href="#org0128a68">2.1.3. Source</a></li>
|
||||
<li><a href="#orgbc5e256">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge80ea0e">3. Rescaled Distance</a>
|
||||
<li><a href="#org282abaa">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9e05908">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgec94ba0">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3f8f0a6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org807a9c1">3.1.2. C header</a></li>
|
||||
<li><a href="#org53cd1b4">3.1.3. Source</a></li>
|
||||
<li><a href="#org603a2d4">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf7b8b24">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org12aba4c">3.1.2. C header</a></li>
|
||||
<li><a href="#org0ddec5a">3.1.3. Source</a></li>
|
||||
<li><a href="#org957bb13">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org678f34e">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org5017aa0">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2aaedd0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org7a86491">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e20341" class="outline-2">
|
||||
<h2 id="org7e20341"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org153e0da" class="outline-2">
|
||||
<h2 id="org153e0da"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org334283c" class="outline-3">
|
||||
<h3 id="org334283c"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org77b50c9" class="outline-3">
|
||||
<h3 id="org77b50c9"><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="org6b2dc3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7b772d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6658594" class="outline-4">
|
||||
<h4 id="org6658594"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org934f64b" class="outline-4">
|
||||
<h4 id="org934f64b"><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-orgf791d1d" class="outline-2">
|
||||
<h2 id="orgf791d1d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org9d0b484" class="outline-2">
|
||||
<h2 id="org9d0b484"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcc36fa1" class="outline-3">
|
||||
<h3 id="orgcc36fa1"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org81f884c" class="outline-3">
|
||||
<h3 id="org81f884c"><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="orgf626c1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org475bf6c" 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-orgf06be92" class="outline-4">
|
||||
<h4 id="orgf06be92"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org139493f" class="outline-4">
|
||||
<h4 id="org139493f"><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-org7680615" class="outline-4">
|
||||
<h4 id="org7680615"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org258833e" class="outline-4">
|
||||
<h4 id="org258833e"><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-orge9aaddd" class="outline-4">
|
||||
<h4 id="orge9aaddd"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0128a68" class="outline-4">
|
||||
<h4 id="org0128a68"><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-orgad2c874" class="outline-4">
|
||||
<h4 id="orgad2c874"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgbc5e256" class="outline-4">
|
||||
<h4 id="orgbc5e256"><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-orge80ea0e" class="outline-2">
|
||||
<h2 id="orge80ea0e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org282abaa" class="outline-2">
|
||||
<h2 id="org282abaa"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9e05908" class="outline-3">
|
||||
<h3 id="org9e05908"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgec94ba0" class="outline-3">
|
||||
<h3 id="orgec94ba0"><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="orgc3722cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e8501e" 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-org3f8f0a6" class="outline-4">
|
||||
<h4 id="org3f8f0a6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf7b8b24" class="outline-4">
|
||||
<h4 id="orgf7b8b24"><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-org807a9c1" class="outline-4">
|
||||
<h4 id="org807a9c1"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org12aba4c" class="outline-4">
|
||||
<h4 id="org12aba4c"><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-org53cd1b4" class="outline-4">
|
||||
<h4 id="org53cd1b4"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0ddec5a" class="outline-4">
|
||||
<h4 id="org0ddec5a"><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-org603a2d4" class="outline-4">
|
||||
<h4 id="org603a2d4"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org957bb13" class="outline-4">
|
||||
<h4 id="org957bb13"><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-org678f34e" class="outline-2">
|
||||
<h2 id="org678f34e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org5017aa0" class="outline-2">
|
||||
<h2 id="org5017aa0"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2aaedd0" class="outline-3">
|
||||
<h3 id="org2aaedd0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org7a86491" class="outline-3">
|
||||
<h3 id="org7a86491"><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="org964218a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1000756" 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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orge5ee75b">1. Context</a>
|
||||
<li><a href="#org393f124">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb034a50">1.1. Data structure</a></li>
|
||||
<li><a href="#org31b06c7">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga80afc5">1.3. Access functions</a>
|
||||
<li><a href="#org9d8e087">1.1. Data structure</a></li>
|
||||
<li><a href="#org138aa90">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org17cf856">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2e4cefa">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org77d7f9f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0e6fa5c">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org6bea182">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org92d1dd9">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org3975098">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2151fe6">1.4. Test</a></li>
|
||||
<li><a href="#orgc1a368b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e0b046">2. Computation</a>
|
||||
<li><a href="#orgc6ed873">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf68b605">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org3f85f95">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org710890c">2.1.1. Get</a></li>
|
||||
<li><a href="#org55781cb">2.1.2. Compute</a></li>
|
||||
<li><a href="#org91ccf09">2.1.3. Test</a></li>
|
||||
<li><a href="#orgfe80d8e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb2e82af">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgda9de57">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org578c7f2">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org9d67214">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org5de1f94">2.2.1. Get</a></li>
|
||||
<li><a href="#org6c93647">2.2.2. Compute</a></li>
|
||||
<li><a href="#org02be76b">2.2.3. Test</a></li>
|
||||
<li><a href="#orgcc5b40c">2.2.1. Get</a></li>
|
||||
<li><a href="#org7993604">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdce514c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ce37a6">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4660218">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf14aea5">2.3.1. Get</a></li>
|
||||
<li><a href="#org80ac38b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org904aa34">2.3.3. Test</a></li>
|
||||
<li><a href="#orgfeb3af3">2.3.1. Get</a></li>
|
||||
<li><a href="#org59f7bea">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1b25909">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa7bbbf">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org181f143">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org223ef63">2.4.1. Get</a></li>
|
||||
<li><a href="#org8a10331">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9f913da">2.4.3. Test</a></li>
|
||||
<li><a href="#orge4d4a37">2.4.1. Get</a></li>
|
||||
<li><a href="#orga6103a9">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb386c99">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59a81ba">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgf9911c3">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5ee75b" class="outline-2">
|
||||
<h2 id="orge5ee75b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org393f124" class="outline-2">
|
||||
<h2 id="org393f124"><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-orgb034a50" class="outline-3">
|
||||
<h3 id="orgb034a50"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9d8e087" class="outline-3">
|
||||
<h3 id="org9d8e087"><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-org31b06c7" class="outline-3">
|
||||
<h3 id="org31b06c7"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org138aa90" class="outline-3">
|
||||
<h3 id="org138aa90"><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-orga80afc5" class="outline-3">
|
||||
<h3 id="orga80afc5"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org17cf856" class="outline-3">
|
||||
<h3 id="org17cf856"><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-org2e4cefa" class="outline-4">
|
||||
<h4 id="org2e4cefa"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org6bea182" class="outline-4">
|
||||
<h4 id="org6bea182"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77d7f9f" class="outline-4">
|
||||
<h4 id="org77d7f9f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org92d1dd9" class="outline-4">
|
||||
<h4 id="org92d1dd9"><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-org0e6fa5c" class="outline-4">
|
||||
<h4 id="org0e6fa5c"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org3975098" class="outline-4">
|
||||
<h4 id="org3975098"><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-org2151fe6" class="outline-3">
|
||||
<h3 id="org2151fe6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc1a368b" class="outline-3">
|
||||
<h3 id="orgc1a368b"><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-org8e0b046" class="outline-2">
|
||||
<h2 id="org8e0b046"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc6ed873" class="outline-2">
|
||||
<h2 id="orgc6ed873"><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-orgf68b605" class="outline-3">
|
||||
<h3 id="orgf68b605"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org3f85f95" class="outline-3">
|
||||
<h3 id="org3f85f95"><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-org710890c" class="outline-4">
|
||||
<h4 id="org710890c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfe80d8e" class="outline-4">
|
||||
<h4 id="orgfe80d8e"><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-org55781cb" class="outline-4">
|
||||
<h4 id="org55781cb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb2e82af" class="outline-4">
|
||||
<h4 id="orgb2e82af"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9daca7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf555f77" 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-org91ccf09" class="outline-4">
|
||||
<h4 id="org91ccf09"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgda9de57" class="outline-4">
|
||||
<h4 id="orgda9de57"><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-org578c7f2" class="outline-3">
|
||||
<h3 id="org578c7f2"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org9d67214" class="outline-3">
|
||||
<h3 id="org9d67214"><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-org5de1f94" class="outline-4">
|
||||
<h4 id="org5de1f94"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc5b40c" class="outline-4">
|
||||
<h4 id="orgcc5b40c"><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-org6c93647" class="outline-4">
|
||||
<h4 id="org6c93647"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7993604" class="outline-4">
|
||||
<h4 id="org7993604"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org81a64ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5da982d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02be76b" class="outline-4">
|
||||
<h4 id="org02be76b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdce514c" class="outline-4">
|
||||
<h4 id="orgdce514c"><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-org3ce37a6" class="outline-3">
|
||||
<h3 id="org3ce37a6"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4660218" class="outline-3">
|
||||
<h3 id="org4660218"><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-orgf14aea5" class="outline-4">
|
||||
<h4 id="orgf14aea5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgfeb3af3" class="outline-4">
|
||||
<h4 id="orgfeb3af3"><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-org80ac38b" class="outline-4">
|
||||
<h4 id="org80ac38b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org59f7bea" class="outline-4">
|
||||
<h4 id="org59f7bea"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgaad8b9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5d603d" 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-org904aa34" class="outline-4">
|
||||
<h4 id="org904aa34"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org1b25909" class="outline-4">
|
||||
<h4 id="org1b25909"><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-orgaa7bbbf" class="outline-3">
|
||||
<h3 id="orgaa7bbbf"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org181f143" class="outline-3">
|
||||
<h3 id="org181f143"><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-org223ef63" class="outline-4">
|
||||
<h4 id="org223ef63"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge4d4a37" class="outline-4">
|
||||
<h4 id="orge4d4a37"><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-org8a10331" class="outline-4">
|
||||
<h4 id="org8a10331"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga6103a9" class="outline-4">
|
||||
<h4 id="orga6103a9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org2444bd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ca2607" 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-org9f913da" class="outline-4">
|
||||
<h4 id="org9f913da"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb386c99" class="outline-4">
|
||||
<h4 id="orgb386c99"><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-org59a81ba" class="outline-3">
|
||||
<h3 id="org59a81ba"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgf9911c3" class="outline-3">
|
||||
<h3 id="orgf9911c3"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org114bbec">-</a></li>
|
||||
<li><a href="#org3538fda">1. Decoding errors</a></li>
|
||||
<li><a href="#org4f58b8d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd4d946f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6ae7169">4. Get the error</a></li>
|
||||
<li><a href="#orgf3e329d">5. Failing</a></li>
|
||||
<li><a href="#org3e3579f">6. Last error</a>
|
||||
<li><a href="#org9878496">-</a></li>
|
||||
<li><a href="#org517196d">1. Decoding errors</a></li>
|
||||
<li><a href="#org17a9059">2. Data structure in context</a></li>
|
||||
<li><a href="#org1ec1d92">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgad336d9">4. Get the error</a></li>
|
||||
<li><a href="#orgd933d72">5. Failing</a></li>
|
||||
<li><a href="#orga3e1848">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org0262e4b">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org5b1b87f">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef842f2">7. Helper functions for debugging</a>
|
||||
<li><a href="#org0894d71">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org0327ddb">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orge0dbafd">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org114bbec" class="outline-2">
|
||||
<h2 id="org114bbec">-</h2>
|
||||
<div class="outline-text-2" id="text-org114bbec">
|
||||
<div id="outline-container-org9878496" class="outline-2">
|
||||
<h2 id="org9878496">-</h2>
|
||||
<div class="outline-text-2" id="text-org9878496">
|
||||
<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="org4864e7c"><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="org57cadec"><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="org2c7482d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a79c88" 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-org3538fda" class="outline-2">
|
||||
<h2 id="org3538fda"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org517196d" class="outline-2">
|
||||
<h2 id="org517196d"><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-org4f58b8d" class="outline-2">
|
||||
<h2 id="org4f58b8d"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org17a9059" class="outline-2">
|
||||
<h2 id="org17a9059"><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-orgd4d946f" class="outline-2">
|
||||
<h2 id="orgd4d946f"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org1ec1d92" class="outline-2">
|
||||
<h2 id="org1ec1d92"><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-org6ae7169" class="outline-2">
|
||||
<h2 id="org6ae7169"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgad336d9" class="outline-2">
|
||||
<h2 id="orgad336d9"><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-orgf3e329d" class="outline-2">
|
||||
<h2 id="orgf3e329d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgd933d72" class="outline-2">
|
||||
<h2 id="orgd933d72"><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-org3e3579f" class="outline-2">
|
||||
<h2 id="org3e3579f"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orga3e1848" class="outline-2">
|
||||
<h2 id="orga3e1848"><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-org0262e4b" class="outline-3">
|
||||
<h3 id="org0262e4b"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org5b1b87f" class="outline-3">
|
||||
<h3 id="org5b1b87f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef842f2" class="outline-2">
|
||||
<h2 id="orgef842f2"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org0894d71" class="outline-2">
|
||||
<h2 id="org0894d71"><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-org0327ddb" class="outline-3">
|
||||
<h3 id="org0327ddb"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orge0dbafd" class="outline-3">
|
||||
<h3 id="orge0dbafd"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org4766c66">1. Python</a>
|
||||
<li><a href="#orgf20830e">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org14ad96c">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgdda3bb3">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2fd743">2. Fortran</a>
|
||||
<li><a href="#org4304791">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org8aa77c4">2.1. Checking errors</a></li>
|
||||
<li><a href="#org003b3de">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org80ef8f3">2.1. Checking errors</a></li>
|
||||
<li><a href="#org92e4374">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4766c66" class="outline-2">
|
||||
<h2 id="org4766c66"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgf20830e" class="outline-2">
|
||||
<h2 id="orgf20830e"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org14ad96c" class="outline-3">
|
||||
<h3 id="org14ad96c"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgdda3bb3" class="outline-3">
|
||||
<h3 id="orgdda3bb3"><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-orge2fd743" class="outline-2">
|
||||
<h2 id="orge2fd743"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org4304791" class="outline-2">
|
||||
<h2 id="org4304791"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8aa77c4" class="outline-3">
|
||||
<h3 id="org8aa77c4"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org80ef8f3" class="outline-3">
|
||||
<h3 id="org80ef8f3"><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="orge206937"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org6e1dae0"><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-org003b3de" class="outline-3">
|
||||
<h3 id="org003b3de"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org92e4374" class="outline-3">
|
||||
<h3 id="org92e4374"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orge97f847">1. Context</a>
|
||||
<li><a href="#org53663bd">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgccbe182">1.1. Data structure</a></li>
|
||||
<li><a href="#org9135412">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2aeee2c">2. Computation</a>
|
||||
<li><a href="#orgde75873">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org004fd0b">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgc14620f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org06c8264">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf94d3b5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org518a0e0">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orge1784ce">2.1.4. Test</a></li>
|
||||
<li><a href="#org4f97db3">2.1.1. Get</a></li>
|
||||
<li><a href="#org7cbe73f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf36f970">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org20a5080">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac1c7c2">2.2. Potential energy</a>
|
||||
<li><a href="#org9130468">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7ddc393">2.2.1. Get</a></li>
|
||||
<li><a href="#org0a27d21">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb9d2601">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org66e4458">2.2.4. Test</a></li>
|
||||
<li><a href="#org38ea16b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbb158c6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0e1b3ff">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc737599">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge937289">2.3. Local energy</a>
|
||||
<li><a href="#orgf5cc44a">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0560672">2.3.1. Get</a></li>
|
||||
<li><a href="#orgafdfd1a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5d562fb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org49330f5">2.3.4. Test</a></li>
|
||||
<li><a href="#org348ee64">2.3.1. Get</a></li>
|
||||
<li><a href="#org73f535d">2.3.2. Provide</a></li>
|
||||
<li><a href="#org6a73cdd">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0e925a6">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06c91f9">2.4. Drift vector</a>
|
||||
<li><a href="#org5235110">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org05070a9">2.4.1. Get</a></li>
|
||||
<li><a href="#org17bcb28">2.4.2. Provide</a></li>
|
||||
<li><a href="#org7e1dce2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org59d5293">2.4.4. Test</a></li>
|
||||
<li><a href="#org764e1bc">2.4.1. Get</a></li>
|
||||
<li><a href="#org97e17d3">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4b0eccd">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc4b1f0b">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-orge97f847" class="outline-2">
|
||||
<h2 id="orge97f847"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org53663bd" class="outline-2">
|
||||
<h2 id="org53663bd"><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-orgccbe182" class="outline-3">
|
||||
<h3 id="orgccbe182"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9135412" class="outline-3">
|
||||
<h3 id="org9135412"><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-org2aeee2c" class="outline-2">
|
||||
<h2 id="org2aeee2c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgde75873" class="outline-2">
|
||||
<h2 id="orgde75873"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org004fd0b" class="outline-3">
|
||||
<h3 id="org004fd0b"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgc14620f" class="outline-3">
|
||||
<h3 id="orgc14620f"><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-org06c8264" class="outline-4">
|
||||
<h4 id="org06c8264"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4f97db3" class="outline-4">
|
||||
<h4 id="org4f97db3"><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-orgf94d3b5" class="outline-4">
|
||||
<h4 id="orgf94d3b5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7cbe73f" class="outline-4">
|
||||
<h4 id="org7cbe73f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org518a0e0" class="outline-4">
|
||||
<h4 id="org518a0e0"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgf36f970" class="outline-4">
|
||||
<h4 id="orgf36f970"><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="org3c53a64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf414f02" 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-orge1784ce" class="outline-4">
|
||||
<h4 id="orge1784ce"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org20a5080" class="outline-4">
|
||||
<h4 id="org20a5080"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgac1c7c2" class="outline-3">
|
||||
<h3 id="orgac1c7c2"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9130468" class="outline-3">
|
||||
<h3 id="org9130468"><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-org7ddc393" class="outline-4">
|
||||
<h4 id="org7ddc393"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org38ea16b" class="outline-4">
|
||||
<h4 id="org38ea16b"><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-org0a27d21" class="outline-4">
|
||||
<h4 id="org0a27d21"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbb158c6" class="outline-4">
|
||||
<h4 id="orgbb158c6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d2601" class="outline-4">
|
||||
<h4 id="orgb9d2601"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org0e1b3ff" class="outline-4">
|
||||
<h4 id="org0e1b3ff"><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="org8be96e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org146b28a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66e4458" class="outline-4">
|
||||
<h4 id="org66e4458"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgc737599" class="outline-4">
|
||||
<h4 id="orgc737599"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge937289" class="outline-3">
|
||||
<h3 id="orge937289"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgf5cc44a" class="outline-3">
|
||||
<h3 id="orgf5cc44a"><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-org0560672" class="outline-4">
|
||||
<h4 id="org0560672"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org348ee64" class="outline-4">
|
||||
<h4 id="org348ee64"><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-orgafdfd1a" class="outline-4">
|
||||
<h4 id="orgafdfd1a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org73f535d" class="outline-4">
|
||||
<h4 id="org73f535d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d562fb" class="outline-4">
|
||||
<h4 id="org5d562fb"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org6a73cdd" class="outline-4">
|
||||
<h4 id="org6a73cdd"><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="org22c035c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3185514" 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-org49330f5" class="outline-4">
|
||||
<h4 id="org49330f5"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org0e925a6" class="outline-4">
|
||||
<h4 id="org0e925a6"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org06c91f9" class="outline-3">
|
||||
<h3 id="org06c91f9"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org5235110" class="outline-3">
|
||||
<h3 id="org5235110"><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-org05070a9" class="outline-4">
|
||||
<h4 id="org05070a9"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org764e1bc" class="outline-4">
|
||||
<h4 id="org764e1bc"><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-org17bcb28" class="outline-4">
|
||||
<h4 id="org17bcb28"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org97e17d3" class="outline-4">
|
||||
<h4 id="org97e17d3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e1dce2" class="outline-4">
|
||||
<h4 id="org7e1dce2"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org4b0eccd" class="outline-4">
|
||||
<h4 id="org4b0eccd"><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="orga24a0e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c5540e" 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-org59d5293" class="outline-4">
|
||||
<h4 id="org59d5293"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgc4b1f0b" class="outline-4">
|
||||
<h4 id="orgc4b1f0b"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org55cb3ed">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7a00c42">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org240c852">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orge5b68eb">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org56c7c38">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd960113">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7a2ef46">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf322461">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55cb3ed" class="outline-2">
|
||||
<h2 id="org55cb3ed"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org56c7c38" class="outline-2">
|
||||
<h2 id="org56c7c38"><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-org7a00c42" class="outline-2">
|
||||
<h2 id="org7a00c42"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgd960113" class="outline-2">
|
||||
<h2 id="orgd960113"><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-org240c852" class="outline-2">
|
||||
<h2 id="org240c852"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7a2ef46" class="outline-2">
|
||||
<h2 id="org7a2ef46"><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-orge5b68eb" class="outline-2">
|
||||
<h2 id="orge5b68eb"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgf322461" class="outline-2">
|
||||
<h2 id="orgf322461"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org9fc37da">1. Context</a>
|
||||
<li><a href="#org0d93ed0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org05a2795">1.1. Data structure</a></li>
|
||||
<li><a href="#org27de897">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgdaf0b95">1.3. Access functions</a>
|
||||
<li><a href="#org6007864">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbd0b2dc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9af043e">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga6aeeec">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org8c96621">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ff7519">1.4. Update</a>
|
||||
<li><a href="#orgad3591c">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa27b4c">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgfa1b9cc">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2289e66">2. Computation</a>
|
||||
<li><a href="#org50f578b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org45e3ab8">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orge3bccee">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge160902">2.1.1. Get</a></li>
|
||||
<li><a href="#orgad1b613">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge5aea78">2.1.3. Compute</a></li>
|
||||
<li><a href="#org55042e5">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgd0c6444">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfbdaa96">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7a5ead2">2.1.3. Compute</a></li>
|
||||
<li><a href="#org971179c">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01595db">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgd361903">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org5023497">2.2.1. Get</a></li>
|
||||
<li><a href="#orgea43c43">2.2.2. Provide</a></li>
|
||||
<li><a href="#org837b78b">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgdfb6b7c">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgd795cb1">2.2.1. Get</a></li>
|
||||
<li><a href="#org9fb8725">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4dc3a75">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgfb9c80b">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgead2ea1">2.3. Test</a></li>
|
||||
<li><a href="#orgbc76fdc">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fc37da" class="outline-2">
|
||||
<h2 id="org9fc37da"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0d93ed0" class="outline-2">
|
||||
<h2 id="org0d93ed0"><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-org05a2795" class="outline-3">
|
||||
<h3 id="org05a2795"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6007864" class="outline-3">
|
||||
<h3 id="org6007864"><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-org27de897" class="outline-3">
|
||||
<h3 id="org27de897"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbd0b2dc" class="outline-3">
|
||||
<h3 id="orgbd0b2dc"><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-orgdaf0b95" class="outline-3">
|
||||
<h3 id="orgdaf0b95"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org9af043e" class="outline-3">
|
||||
<h3 id="org9af043e"><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-orga6aeeec" class="outline-4">
|
||||
<h4 id="orga6aeeec"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org8c96621" class="outline-4">
|
||||
<h4 id="org8c96621"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ff7519" class="outline-3">
|
||||
<h3 id="org8ff7519"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orgad3591c" class="outline-3">
|
||||
<h3 id="orgad3591c"><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-orgfa27b4c" class="outline-4">
|
||||
<h4 id="orgfa27b4c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgfa1b9cc" class="outline-4">
|
||||
<h4 id="orgfa1b9cc"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2289e66" class="outline-2">
|
||||
<h2 id="org2289e66"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org50f578b" class="outline-2">
|
||||
<h2 id="org50f578b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org45e3ab8" class="outline-3">
|
||||
<h3 id="org45e3ab8"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orge3bccee" class="outline-3">
|
||||
<h3 id="orge3bccee"><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-orge160902" class="outline-4">
|
||||
<h4 id="orge160902"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd0c6444" class="outline-4">
|
||||
<h4 id="orgd0c6444"><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-orgad1b613" class="outline-4">
|
||||
<h4 id="orgad1b613"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfbdaa96" class="outline-4">
|
||||
<h4 id="orgfbdaa96"><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-orge5aea78" class="outline-4">
|
||||
<h4 id="orge5aea78"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org7a5ead2" class="outline-4">
|
||||
<h4 id="org7a5ead2"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4aa8914" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab38b14" 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-org55042e5" class="outline-4">
|
||||
<h4 id="org55042e5"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org971179c" class="outline-4">
|
||||
<h4 id="org971179c"><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-org01595db" class="outline-3">
|
||||
<h3 id="org01595db"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgd361903" class="outline-3">
|
||||
<h3 id="orgd361903"><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-org5023497" class="outline-4">
|
||||
<h4 id="org5023497"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd795cb1" class="outline-4">
|
||||
<h4 id="orgd795cb1"><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-orgea43c43" class="outline-4">
|
||||
<h4 id="orgea43c43"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9fb8725" class="outline-4">
|
||||
<h4 id="org9fb8725"><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-org837b78b" class="outline-4">
|
||||
<h4 id="org837b78b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org4dc3a75" class="outline-4">
|
||||
<h4 id="org4dc3a75"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgbb6b1d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80a9e0f" 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-orgdfb6b7c" class="outline-4">
|
||||
<h4 id="orgdfb6b7c"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgfb9c80b" class="outline-4">
|
||||
<h4 id="orgfb9c80b"><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-orgead2ea1" class="outline-3">
|
||||
<h3 id="orgead2ea1"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orgbc76fdc" class="outline-3">
|
||||
<h3 id="orgbc76fdc"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orgfe9f133">1. Context</a>
|
||||
<li><a href="#org4e4e61d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3551b76">1.1. Data structure</a></li>
|
||||
<li><a href="#org4957f55">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcd7636f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7f72033">1.4. Test</a></li>
|
||||
<li><a href="#org0bb92fe">1.1. Data structure</a></li>
|
||||
<li><a href="#org18b31ac">1.2. Access functions</a></li>
|
||||
<li><a href="#org30b5271">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd901e8e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90761e8">2. Computation</a>
|
||||
<li><a href="#org5bb9686">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa45a2f">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org219e48b">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe88e9f">2.1.1. Get</a></li>
|
||||
<li><a href="#org37aa229">2.1.2. Compute</a></li>
|
||||
<li><a href="#org78f74bd">2.1.3. Test</a></li>
|
||||
<li><a href="#orge7ade5f">2.1.1. Get</a></li>
|
||||
<li><a href="#org118d97f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf564aa6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7562d21">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org882dd52">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb133f4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc5a842d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf449105">2.2.3. Test</a></li>
|
||||
<li><a href="#orgef22d29">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfa8e103">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgba6fa87">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-orgfe9f133" class="outline-2">
|
||||
<h2 id="orgfe9f133"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4e4e61d" class="outline-2">
|
||||
<h2 id="org4e4e61d"><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-org3551b76" class="outline-3">
|
||||
<h3 id="org3551b76"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0bb92fe" class="outline-3">
|
||||
<h3 id="org0bb92fe"><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-org4957f55" class="outline-3">
|
||||
<h3 id="org4957f55"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org18b31ac" class="outline-3">
|
||||
<h3 id="org18b31ac"><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-orgcd7636f" class="outline-3">
|
||||
<h3 id="orgcd7636f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org30b5271" class="outline-3">
|
||||
<h3 id="org30b5271"><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-org7f72033" class="outline-3">
|
||||
<h3 id="org7f72033"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd901e8e" class="outline-3">
|
||||
<h3 id="orgd901e8e"><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-org90761e8" class="outline-2">
|
||||
<h2 id="org90761e8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5bb9686" class="outline-2">
|
||||
<h2 id="org5bb9686"><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-orgfa45a2f" class="outline-3">
|
||||
<h3 id="orgfa45a2f"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org219e48b" class="outline-3">
|
||||
<h3 id="org219e48b"><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-orgbe88e9f" class="outline-4">
|
||||
<h4 id="orgbe88e9f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge7ade5f" class="outline-4">
|
||||
<h4 id="orge7ade5f"><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-org37aa229" class="outline-4">
|
||||
<h4 id="org37aa229"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org118d97f" class="outline-4">
|
||||
<h4 id="org118d97f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org74f5e5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03a2e58" 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-org78f74bd" class="outline-4">
|
||||
<h4 id="org78f74bd"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgf564aa6" class="outline-4">
|
||||
<h4 id="orgf564aa6"><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-org7562d21" class="outline-3">
|
||||
<h3 id="org7562d21"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org882dd52" class="outline-3">
|
||||
<h3 id="org882dd52"><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-orgdb133f4" class="outline-4">
|
||||
<h4 id="orgdb133f4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgef22d29" class="outline-4">
|
||||
<h4 id="orgef22d29"><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-orgc5a842d" class="outline-4">
|
||||
<h4 id="orgc5a842d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfa8e103" class="outline-4">
|
||||
<h4 id="orgfa8e103"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge707eb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a72853" 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-orgf449105" class="outline-4">
|
||||
<h4 id="orgf449105"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgba6fa87" class="outline-4">
|
||||
<h4 id="orgba6fa87"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orgf4d17c9">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb05135d">2. Precision</a></li>
|
||||
<li><a href="#orgb9b61e2">3. Range</a></li>
|
||||
<li><a href="#org281828b">4. Helper functions</a></li>
|
||||
<li><a href="#orgf0e1cb5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1d5f010">2. Precision</a></li>
|
||||
<li><a href="#org7617f8f">3. Range</a></li>
|
||||
<li><a href="#org1632bf3">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4d17c9" class="outline-2">
|
||||
<h2 id="orgf4d17c9"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgf0e1cb5" class="outline-2">
|
||||
<h2 id="orgf0e1cb5"><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="orgf04e787" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93b33e0" 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-orgb05135d" class="outline-2">
|
||||
<h2 id="orgb05135d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org1d5f010" class="outline-2">
|
||||
<h2 id="org1d5f010"><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-orgb9b61e2" class="outline-2">
|
||||
<h2 id="orgb9b61e2"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org7617f8f" class="outline-2">
|
||||
<h2 id="org7617f8f"><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-org281828b" class="outline-2">
|
||||
<h2 id="org281828b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org1632bf3" class="outline-2">
|
||||
<h2 id="org1632bf3"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org81d07a5">1. Context</a>
|
||||
<li><a href="#orgc75c6ad">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1463094">1.1. Data structure</a></li>
|
||||
<li><a href="#org2578f10">1.2. Access functions</a>
|
||||
<li><a href="#orgf29ec54">1.1. Data structure</a></li>
|
||||
<li><a href="#org66ce541">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org08195fb">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org0275eb2">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org5679c4f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org1cf6288">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20f47eb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0cd8f94">1.4. Test</a></li>
|
||||
<li><a href="#org6f7289a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8c2cf05">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81d07a5" class="outline-2">
|
||||
<h2 id="org81d07a5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc75c6ad" class="outline-2">
|
||||
<h2 id="orgc75c6ad"><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-org1463094" class="outline-3">
|
||||
<h3 id="org1463094"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf29ec54" class="outline-3">
|
||||
<h3 id="orgf29ec54"><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-org2578f10" class="outline-3">
|
||||
<h3 id="org2578f10"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org66ce541" class="outline-3">
|
||||
<h3 id="org66ce541"><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-org08195fb" class="outline-4">
|
||||
<h4 id="org08195fb"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org5679c4f" class="outline-4">
|
||||
<h4 id="org5679c4f"><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-org0275eb2" class="outline-4">
|
||||
<h4 id="org0275eb2"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org1cf6288" class="outline-4">
|
||||
<h4 id="org1cf6288"><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-org20f47eb" class="outline-3">
|
||||
<h3 id="org20f47eb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6f7289a" class="outline-3">
|
||||
<h3 id="org6f7289a"><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-org0cd8f94" class="outline-3">
|
||||
<h3 id="org0cd8f94"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8c2cf05" class="outline-3">
|
||||
<h3 id="org8c2cf05"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orgd49df5f">1. Headers</a></li>
|
||||
<li><a href="#org6307ae3">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org074ab2f">1. Headers</a></li>
|
||||
<li><a href="#orgdf93356">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org867d680">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org3433f84">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbc4589c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3d7d890">2.1.2. C header</a></li>
|
||||
<li><a href="#org8eb9b35">2.1.3. C source</a></li>
|
||||
<li><a href="#orgcf7338d">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc7587d6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org37319f5">2.1.2. C header</a></li>
|
||||
<li><a href="#org918bd5c">2.1.3. C source</a></li>
|
||||
<li><a href="#org7a445f7">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e9b29b">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgac73b99">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgeab1aa5">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org8cbab71">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf3008dd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org623d35e">3.1.2. C header</a></li>
|
||||
<li><a href="#org40dd1fe">3.1.3. C source</a></li>
|
||||
<li><a href="#org2d88794">3.1.4. Performance</a></li>
|
||||
<li><a href="#org3b3cfb1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org012dbed">3.1.2. C header</a></li>
|
||||
<li><a href="#orgfabe9a0">3.1.3. C source</a></li>
|
||||
<li><a href="#org77bdaf7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd53f228">4. Woodbury 3x3</a>
|
||||
<li><a href="#org72693e0">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org6f3b79c">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org22c787a">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfe83840">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org640794f">4.1.2. C header</a></li>
|
||||
<li><a href="#orgba27097">4.1.3. C source</a></li>
|
||||
<li><a href="#org9b70e23">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgaa1d0a6">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd7f82c7">4.1.2. C header</a></li>
|
||||
<li><a href="#org821a05d">4.1.3. C source</a></li>
|
||||
<li><a href="#orgc2896b7">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d8651f">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org0f31fdc">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgd590a69">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgff7c1fe">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdd3e412">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org2ed9562">5.1.2. C header</a></li>
|
||||
<li><a href="#org1746adb">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf36fcda">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge677174">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orge9156c4">5.1.2. C header</a></li>
|
||||
<li><a href="#orge7465dc">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf726b34">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89ed7e6">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgd972f27">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2f02179">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgb43ab35">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgafe75a2">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb62df76">6.1.2. C header</a></li>
|
||||
<li><a href="#orga7b02fb">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf0aa7a5">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgef8caa4">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orge06cc30">6.1.2. C header</a></li>
|
||||
<li><a href="#orgcccf849">6.1.3. C source</a></li>
|
||||
<li><a href="#org79e23e5">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb1cb3e">7. Helper Functions</a>
|
||||
<li><a href="#orgd0a1e8b">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3bf6f81">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc9b7742">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd105d32">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org8172588">7.1.2. C header</a></li>
|
||||
<li><a href="#org8a4dc06">7.1.3. C source</a></li>
|
||||
<li><a href="#orgde61dfa">7.1.4. Performance</a></li>
|
||||
<li><a href="#org2cae225">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org1cb12f2">7.1.2. C header</a></li>
|
||||
<li><a href="#orgcc43c63">7.1.3. C source</a></li>
|
||||
<li><a href="#org01fcf56">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb607f0e">8. End of files</a></li>
|
||||
<li><a href="#org70accdd">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd49df5f" class="outline-2">
|
||||
<h2 id="orgd49df5f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org074ab2f" class="outline-2">
|
||||
<h2 id="org074ab2f"><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-org6307ae3" class="outline-2">
|
||||
<h2 id="org6307ae3"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgdf93356" class="outline-2">
|
||||
<h2 id="orgdf93356"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org867d680" class="outline-3">
|
||||
<h3 id="org867d680"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org3433f84" class="outline-3">
|
||||
<h3 id="org3433f84"><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="org47ecb3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ddeeae" 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-orgbc4589c" class="outline-4">
|
||||
<h4 id="orgbc4589c"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc7587d6" class="outline-4">
|
||||
<h4 id="orgc7587d6"><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-org3d7d890" class="outline-4">
|
||||
<h4 id="org3d7d890"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org37319f5" class="outline-4">
|
||||
<h4 id="org37319f5"><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-org8eb9b35" class="outline-4">
|
||||
<h4 id="org8eb9b35"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org918bd5c" class="outline-4">
|
||||
<h4 id="org918bd5c"><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-orgcf7338d" class="outline-4">
|
||||
<h4 id="orgcf7338d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7a445f7" class="outline-4">
|
||||
<h4 id="org7a445f7"><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-org2e9b29b" class="outline-2">
|
||||
<h2 id="org2e9b29b"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgac73b99" class="outline-2">
|
||||
<h2 id="orgac73b99"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgeab1aa5" class="outline-3">
|
||||
<h3 id="orgeab1aa5"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org8cbab71" class="outline-3">
|
||||
<h3 id="org8cbab71"><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="orgc87b157" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5fb99bf" 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-orgf3008dd" class="outline-4">
|
||||
<h4 id="orgf3008dd"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3b3cfb1" class="outline-4">
|
||||
<h4 id="org3b3cfb1"><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-org623d35e" class="outline-4">
|
||||
<h4 id="org623d35e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org012dbed" class="outline-4">
|
||||
<h4 id="org012dbed"><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-org40dd1fe" class="outline-4">
|
||||
<h4 id="org40dd1fe"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfabe9a0" class="outline-4">
|
||||
<h4 id="orgfabe9a0"><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-org2d88794" class="outline-4">
|
||||
<h4 id="org2d88794"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org77bdaf7" class="outline-4">
|
||||
<h4 id="org77bdaf7"><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-orgd53f228" class="outline-2">
|
||||
<h2 id="orgd53f228"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org72693e0" class="outline-2">
|
||||
<h2 id="org72693e0"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6f3b79c" class="outline-3">
|
||||
<h3 id="org6f3b79c"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org22c787a" class="outline-3">
|
||||
<h3 id="org22c787a"><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="orgc877d8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga09fda5" 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-orgfe83840" class="outline-4">
|
||||
<h4 id="orgfe83840"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaa1d0a6" class="outline-4">
|
||||
<h4 id="orgaa1d0a6"><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-org640794f" class="outline-4">
|
||||
<h4 id="org640794f"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd7f82c7" class="outline-4">
|
||||
<h4 id="orgd7f82c7"><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-orgba27097" class="outline-4">
|
||||
<h4 id="orgba27097"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org821a05d" class="outline-4">
|
||||
<h4 id="org821a05d"><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-org9b70e23" class="outline-4">
|
||||
<h4 id="org9b70e23"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgc2896b7" class="outline-4">
|
||||
<h4 id="orgc2896b7"><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-org4d8651f" class="outline-2">
|
||||
<h2 id="org4d8651f"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org0f31fdc" class="outline-2">
|
||||
<h2 id="org0f31fdc"><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-orgd590a69" class="outline-3">
|
||||
<h3 id="orgd590a69"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgff7c1fe" class="outline-3">
|
||||
<h3 id="orgff7c1fe"><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="org7e6e15e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ca7c43" 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-orgdd3e412" class="outline-4">
|
||||
<h4 id="orgdd3e412"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge677174" class="outline-4">
|
||||
<h4 id="orge677174"><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-org2ed9562" class="outline-4">
|
||||
<h4 id="org2ed9562"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge9156c4" class="outline-4">
|
||||
<h4 id="orge9156c4"><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-org1746adb" class="outline-4">
|
||||
<h4 id="org1746adb"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge7465dc" class="outline-4">
|
||||
<h4 id="orge7465dc"><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-orgf36fcda" class="outline-4">
|
||||
<h4 id="orgf36fcda"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf726b34" class="outline-4">
|
||||
<h4 id="orgf726b34"><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-org89ed7e6" class="outline-2">
|
||||
<h2 id="org89ed7e6"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgd972f27" class="outline-2">
|
||||
<h2 id="orgd972f27"><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-org2f02179" class="outline-3">
|
||||
<h3 id="org2f02179"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgb43ab35" class="outline-3">
|
||||
<h3 id="orgb43ab35"><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="orgf55d2d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72ac5ac" 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-orgafe75a2" class="outline-4">
|
||||
<h4 id="orgafe75a2"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgef8caa4" class="outline-4">
|
||||
<h4 id="orgef8caa4"><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-orgb62df76" class="outline-4">
|
||||
<h4 id="orgb62df76"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge06cc30" class="outline-4">
|
||||
<h4 id="orge06cc30"><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-orga7b02fb" class="outline-4">
|
||||
<h4 id="orga7b02fb"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgcccf849" class="outline-4">
|
||||
<h4 id="orgcccf849"><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-orgf0aa7a5" class="outline-4">
|
||||
<h4 id="orgf0aa7a5"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org79e23e5" class="outline-4">
|
||||
<h4 id="org79e23e5"><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-orgbb1cb3e" class="outline-2">
|
||||
<h2 id="orgbb1cb3e"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgd0a1e8b" class="outline-2">
|
||||
<h2 id="orgd0a1e8b"><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-org3bf6f81" class="outline-3">
|
||||
<h3 id="org3bf6f81"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc9b7742" class="outline-3">
|
||||
<h3 id="orgc9b7742"><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="orga5eafef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7755493" 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-orgd105d32" class="outline-4">
|
||||
<h4 id="orgd105d32"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2cae225" class="outline-4">
|
||||
<h4 id="org2cae225"><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-org8172588" class="outline-4">
|
||||
<h4 id="org8172588"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1cb12f2" class="outline-4">
|
||||
<h4 id="org1cb12f2"><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-org8a4dc06" class="outline-4">
|
||||
<h4 id="org8a4dc06"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgcc43c63" class="outline-4">
|
||||
<h4 id="orgcc43c63"><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-orgde61dfa" class="outline-4">
|
||||
<h4 id="orgde61dfa"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org01fcf56" class="outline-4">
|
||||
<h4 id="org01fcf56"><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-orgb607f0e" class="outline-2">
|
||||
<h2 id="orgb607f0e"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org70accdd" class="outline-2">
|
||||
<h2 id="org70accdd"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orgebd60db">1. CHBrClF</a>
|
||||
<li><a href="#org5bd679d">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org9ae0e18">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc659b32">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4ad6d49">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3e830df">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge193421">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb38fec0">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org21d03b1">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org51912a9">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb58702">2. N2</a>
|
||||
<li><a href="#org6f1f0da">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgba68686">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4c284e5">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org9e90a35">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org190f720">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7fe2b9e">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgbccca85">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebd60db" class="outline-2">
|
||||
<h2 id="orgebd60db"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org5bd679d" class="outline-2">
|
||||
<h2 id="org5bd679d"><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-org9ae0e18" class="outline-3">
|
||||
<h3 id="org9ae0e18"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge193421" class="outline-3">
|
||||
<h3 id="orge193421"><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-orgc659b32" class="outline-3">
|
||||
<h3 id="orgc659b32"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgb38fec0" class="outline-3">
|
||||
<h3 id="orgb38fec0"><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-org4ad6d49" class="outline-3">
|
||||
<h3 id="org4ad6d49"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org21d03b1" class="outline-3">
|
||||
<h3 id="org21d03b1"><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-org3e830df" class="outline-3">
|
||||
<h3 id="org3e830df"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org51912a9" class="outline-3">
|
||||
<h3 id="org51912a9"><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-orgfb58702" class="outline-2">
|
||||
<h2 id="orgfb58702"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org6f1f0da" class="outline-2">
|
||||
<h2 id="org6f1f0da"><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-orgba68686" class="outline-3">
|
||||
<h3 id="orgba68686"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org190f720" class="outline-3">
|
||||
<h3 id="org190f720"><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-org4c284e5" class="outline-3">
|
||||
<h3 id="org4c284e5"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7fe2b9e" class="outline-3">
|
||||
<h3 id="org7fe2b9e"><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-org9e90a35" class="outline-3">
|
||||
<h3 id="org9e90a35"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgbccca85" class="outline-3">
|
||||
<h3 id="orgbccca85"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#orgf300f57">1. Local functions</a>
|
||||
<li><a href="#org2e0cbac">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge8c96b8">1.1. Open file</a></li>
|
||||
<li><a href="#org084ebf5">1.2. Electron</a></li>
|
||||
<li><a href="#orgc9a0dbd">1.3. Nucleus</a>
|
||||
<li><a href="#org5141523">1.1. Open file</a></li>
|
||||
<li><a href="#org0ed4b82">1.2. Electron</a></li>
|
||||
<li><a href="#orgb1bdda2">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org1a5c1ec">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgdd8e47e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgdafbbf5">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgfc757cf">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org61698a3">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org927ca54">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25685aa">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orga5cac77">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org9882e91">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8fb99f0">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgdc575f1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org3618045">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge8589b4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7daf5ae">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfbbe31c">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org40736fb">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga481348">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge349c56">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge6e0094">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org98dce53">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge856fab">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1838e8b">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org1c762cb">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org51b1614">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge23f3b9">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org558602b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org198a952">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org29511d3">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb017023">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6d6deb0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org7a4764a">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org7b06e16">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5d1c594">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org39e275e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb5d3336">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org8d2b9b6">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0015eb">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgfb0bef6">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org530781d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc7bdf09">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org966068d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4ecb3b4">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf4cb0f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgad6b666">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bfbaad">2. Read everything</a></li>
|
||||
<li><a href="#org5c5c487">3. Test</a>
|
||||
<li><a href="#org6d68a87">2. Read everything</a></li>
|
||||
<li><a href="#org2a858f3">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgb0502ac">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgff034d4">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc78b819">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org82c5a93">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgb6a02b0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org66c30c3">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org75f8ebc">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf1d8881">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-orgf300f57" class="outline-2">
|
||||
<h2 id="orgf300f57"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2e0cbac" class="outline-2">
|
||||
<h2 id="org2e0cbac"><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-orge8c96b8" class="outline-3">
|
||||
<h3 id="orge8c96b8"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org5141523" class="outline-3">
|
||||
<h3 id="org5141523"><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-org084ebf5" class="outline-3">
|
||||
<h3 id="org084ebf5"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org0ed4b82" class="outline-3">
|
||||
<h3 id="org0ed4b82"><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-orgc9a0dbd" class="outline-3">
|
||||
<h3 id="orgc9a0dbd"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb1bdda2" class="outline-3">
|
||||
<h3 id="orgb1bdda2"><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-org1a5c1ec" class="outline-4">
|
||||
<h4 id="org1a5c1ec"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgfc757cf" class="outline-4">
|
||||
<h4 id="orgfc757cf"><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-orgdd8e47e" class="outline-4">
|
||||
<h4 id="orgdd8e47e"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org61698a3" class="outline-4">
|
||||
<h4 id="org61698a3"><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-orgdafbbf5" class="outline-4">
|
||||
<h4 id="orgdafbbf5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org927ca54" class="outline-4">
|
||||
<h4 id="org927ca54"><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-org25685aa" class="outline-3">
|
||||
<h3 id="org25685aa"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orga5cac77" class="outline-3">
|
||||
<h3 id="orga5cac77"><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-org9882e91" class="outline-4">
|
||||
<h4 id="org9882e91"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org1c762cb" class="outline-4">
|
||||
<h4 id="org1c762cb"><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-org8fb99f0" class="outline-4">
|
||||
<h4 id="org8fb99f0"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org51b1614" class="outline-4">
|
||||
<h4 id="org51b1614"><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-orgdc575f1" class="outline-4">
|
||||
<h4 id="orgdc575f1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orge23f3b9" class="outline-4">
|
||||
<h4 id="orge23f3b9"><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-org3618045" class="outline-4">
|
||||
<h4 id="org3618045"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org558602b" class="outline-4">
|
||||
<h4 id="org558602b"><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-orge8589b4" class="outline-4">
|
||||
<h4 id="orge8589b4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org198a952" class="outline-4">
|
||||
<h4 id="org198a952"><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-org7daf5ae" class="outline-4">
|
||||
<h4 id="org7daf5ae"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org29511d3" class="outline-4">
|
||||
<h4 id="org29511d3"><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-orgfbbe31c" class="outline-4">
|
||||
<h4 id="orgfbbe31c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgb017023" class="outline-4">
|
||||
<h4 id="orgb017023"><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-org40736fb" class="outline-4">
|
||||
<h4 id="org40736fb"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org6d6deb0" class="outline-4">
|
||||
<h4 id="org6d6deb0"><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-orga481348" class="outline-4">
|
||||
<h4 id="orga481348"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org7a4764a" class="outline-4">
|
||||
<h4 id="org7a4764a"><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-orge349c56" class="outline-4">
|
||||
<h4 id="orge349c56"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org7b06e16" class="outline-4">
|
||||
<h4 id="org7b06e16"><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-orge6e0094" class="outline-4">
|
||||
<h4 id="orge6e0094"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org5d1c594" class="outline-4">
|
||||
<h4 id="org5d1c594"><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-org98dce53" class="outline-4">
|
||||
<h4 id="org98dce53"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org39e275e" class="outline-4">
|
||||
<h4 id="org39e275e"><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-orge856fab" class="outline-4">
|
||||
<h4 id="orge856fab"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgb5d3336" class="outline-4">
|
||||
<h4 id="orgb5d3336"><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-org1838e8b" class="outline-4">
|
||||
<h4 id="org1838e8b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org8d2b9b6" class="outline-4">
|
||||
<h4 id="org8d2b9b6"><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-orgb0015eb" class="outline-3">
|
||||
<h3 id="orgb0015eb"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgfb0bef6" class="outline-3">
|
||||
<h3 id="orgfb0bef6"><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-org530781d" class="outline-4">
|
||||
<h4 id="org530781d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org966068d" class="outline-4">
|
||||
<h4 id="org966068d"><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-orgc7bdf09" class="outline-4">
|
||||
<h4 id="orgc7bdf09"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4ecb3b4" class="outline-4">
|
||||
<h4 id="org4ecb3b4"><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-orgdf4cb0f" class="outline-3">
|
||||
<h3 id="orgdf4cb0f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgad6b666" class="outline-3">
|
||||
<h3 id="orgad6b666"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0bfbaad" class="outline-2">
|
||||
<h2 id="org0bfbaad"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org6d68a87" class="outline-2">
|
||||
<h2 id="org6d68a87"><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-org5c5c487" class="outline-2">
|
||||
<h2 id="org5c5c487"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org2a858f3" class="outline-2">
|
||||
<h2 id="org2a858f3"><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-orgb0502ac" class="outline-4">
|
||||
<h4 id="orgb0502ac"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgb6a02b0" class="outline-4">
|
||||
<h4 id="orgb6a02b0"><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-orgff034d4" class="outline-4">
|
||||
<h4 id="orgff034d4"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org66c30c3" class="outline-4">
|
||||
<h4 id="org66c30c3"><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-orgc78b819" class="outline-4">
|
||||
<h4 id="orgc78b819"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org75f8ebc" class="outline-4">
|
||||
<h4 id="org75f8ebc"><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-org82c5a93" class="outline-4">
|
||||
<h4 id="org82c5a93"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgf1d8881" class="outline-4">
|
||||
<h4 id="orgf1d8881"><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: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</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>
|
||||
<!-- 2022-09-23 Fri 13:59 -->
|
||||
<!-- 2022-09-28 Wed 07:38 -->
|
||||
<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="#org4a5345c">1. Verificarlo probes</a>
|
||||
<li><a href="#org1c5cd12">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org8369608">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org32bc5b1">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge227bf1">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf7c4dd3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org638882d">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org37289c3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9cf505d">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9859c43">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org52a61ea">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org215a494">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="#org58e3aab">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org67e0f90">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a5345c" class="outline-2">
|
||||
<h2 id="org4a5345c"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org1c5cd12" class="outline-2">
|
||||
<h2 id="org1c5cd12"><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
|
||||
@ -377,29 +377,27 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8369608" class="outline-3">
|
||||
<h3 id="org8369608"><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-org37289c3" class="outline-3">
|
||||
<h3 id="org37289c3"><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
|
||||
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>() <span style="color: #a020f0;">__attribute__</span>((constructor));
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
<span style="color: #228b22;">void</span> <span style="color: #a020f0;">__attribute__</span>((constructor)) <span style="color: #0000ff;">qmckl_init_probes</span>(){
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>(){
|
||||
<span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
probes = vfc_init_probes();
|
||||
}
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32bc5b1" class="outline-3">
|
||||
<h3 id="org32bc5b1"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org9cf505d" class="outline-3">
|
||||
<h3 id="org9cf505d"><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 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge227bf1" class="outline-3">
|
||||
<h3 id="orge227bf1"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org9859c43" class="outline-3">
|
||||
<h3 id="org9859c43"><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 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7c4dd3" class="outline-3">
|
||||
<h3 id="orgf7c4dd3"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org52a61ea" class="outline-3">
|
||||
<h3 id="org52a61ea"><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>
|
||||
@ -516,30 +514,28 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638882d" class="outline-3">
|
||||
<h3 id="org638882d"><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-org215a494" class="outline-3">
|
||||
<h3 id="org215a494"><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
|
||||
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>() <span style="color: #a020f0;">__attribute__</span>((destructor));
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
<span style="color: #228b22;">void</span> <span style="color: #a020f0;">__attribute__</span>((destructor)) <span style="color: #0000ff;">qmckl_dump_probes</span>(){
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>(){
|
||||
<span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
vfc_dump_probes(&probes);
|
||||
}
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58e3aab" class="outline-2">
|
||||
<h2 id="org58e3aab"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org67e0f90" class="outline-2">
|
||||
<h2 id="org67e0f90"><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 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-09-23 Fri 13:59</p>
|
||||
<p class="date">Created: 2022-09-28 Wed 07:38</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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Reference in New Issue
Block a user