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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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<!-- 2022-08-18 Thu 14:17 -->
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<!-- 2022-08-23 Tue 06:40 -->
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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: 2022-08-18 Thu 14:17</p>
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||||
<p class="date">Created: 2022-08-23 Tue 06:40</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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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<!-- 2022-08-18 Thu 14:17 -->
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||||
<!-- 2022-08-23 Tue 06:40 -->
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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="#orgbd1420e">1. Installing QMCkl</a>
|
||||
<li><a href="#org6a931ac">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8d7a18">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org4f257d7">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org38fb333">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgb329642">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6341d51">2. Using QMCkl</a></li>
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||||
<li><a href="#org48e35e7">3. Developing in QMCkl</a>
|
||||
<li><a href="#org9007038">2. Using QMCkl</a></li>
|
||||
<li><a href="#org3d2ecfd">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org523be8e">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgc2438ba">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1ea40c1">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0919118">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgc676e62">3.5. Design of the library</a></li>
|
||||
<li><a href="#org67b3231">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3e540df">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org2a79b03">3.8. Global state</a></li>
|
||||
<li><a href="#org8207beb">3.9. Headers</a></li>
|
||||
<li><a href="#org5783c46">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc168bf3">3.11. High-level functions</a></li>
|
||||
<li><a href="#org40ed72e">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8959213">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgdb5db66">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0b7b205">3.2. Source code editing</a></li>
|
||||
<li><a href="#org0689241">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org502d8de">3.4. Coding rules</a></li>
|
||||
<li><a href="#org130a534">3.5. Design of the library</a></li>
|
||||
<li><a href="#org99476dd">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org45548b3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org003159c">3.8. Global state</a></li>
|
||||
<li><a href="#org01452f4">3.9. Headers</a></li>
|
||||
<li><a href="#orgf86969f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org36b43fd">3.11. High-level functions</a></li>
|
||||
<li><a href="#org0d65bc8">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org3b6c66d">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>
|
||||
|
||||
<div id="outline-container-orgbd1420e" class="outline-2">
|
||||
<h2 id="orgbd1420e"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org6a931ac" class="outline-2">
|
||||
<h2 id="org6a931ac"><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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8d7a18" class="outline-3">
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||||
<h3 id="orgd8d7a18"><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-org38fb333" class="outline-3">
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||||
<h3 id="org38fb333"><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-org4f257d7" class="outline-3">
|
||||
<h3 id="org4f257d7"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgb329642" class="outline-3">
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||||
<h3 id="orgb329642"><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-org6341d51" class="outline-2">
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<h2 id="org6341d51"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org9007038" class="outline-2">
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||||
<h2 id="org9007038"><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-org48e35e7" class="outline-2">
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||||
<h2 id="org48e35e7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org3d2ecfd" class="outline-2">
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||||
<h2 id="org3d2ecfd"><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-org523be8e" class="outline-3">
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<h3 id="org523be8e"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgdb5db66" class="outline-3">
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||||
<h3 id="orgdb5db66"><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-orgc2438ba" class="outline-3">
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<h3 id="orgc2438ba"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org0b7b205" class="outline-3">
|
||||
<h3 id="org0b7b205"><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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||||
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||||
<div id="outline-container-org1ea40c1" class="outline-3">
|
||||
<h3 id="org1ea40c1"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org0689241" class="outline-3">
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<h3 id="org0689241"><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-org0919118" class="outline-3">
|
||||
<h3 id="org0919118"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org502d8de" class="outline-3">
|
||||
<h3 id="org502d8de"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgc676e62" class="outline-3">
|
||||
<h3 id="orgc676e62"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org130a534" class="outline-3">
|
||||
<h3 id="org130a534"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org67b3231" class="outline-3">
|
||||
<h3 id="org67b3231"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org99476dd" class="outline-3">
|
||||
<h3 id="org99476dd"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org3e540df" class="outline-3">
|
||||
<h3 id="org3e540df"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org45548b3" class="outline-3">
|
||||
<h3 id="org45548b3"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
|
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<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org2a79b03" class="outline-3">
|
||||
<h3 id="org2a79b03"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org003159c" class="outline-3">
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||||
<h3 id="org003159c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org80c81d0">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgff0fd5a">=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-org8207beb" class="outline-3">
|
||||
<h3 id="org8207beb"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org01452f4" class="outline-3">
|
||||
<h3 id="org01452f4"><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-org5783c46" class="outline-3">
|
||||
<h3 id="org5783c46"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf86969f" class="outline-3">
|
||||
<h3 id="orgf86969f"><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="#org80c81d0"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgff0fd5a"><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-orgc168bf3" class="outline-3">
|
||||
<h3 id="orgc168bf3"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org36b43fd" class="outline-3">
|
||||
<h3 id="org36b43fd"><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-org40ed72e" class="outline-3">
|
||||
<h3 id="org40ed72e"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org0d65bc8" class="outline-3">
|
||||
<h3 id="org0d65bc8"><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="#org80c81d0"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgff0fd5a"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8959213" class="outline-3">
|
||||
<h3 id="org8959213"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org3b6c66d" class="outline-3">
|
||||
<h3 id="org3b6c66d"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:18 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orga868182">1. Introduction</a></li>
|
||||
<li><a href="#org2bd5f27">2. Context</a>
|
||||
<li><a href="#orgcaced91">1. Introduction</a></li>
|
||||
<li><a href="#orgb1d4250">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6e5e9fc">2.1. Constant data</a>
|
||||
<li><a href="#orge6fcb4a">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgea91fd4">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga508ba1">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5d86f59">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org1354a91">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbe96a40">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd5ed939">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a1c72c">2.1.2. Access functions</a>
|
||||
<li><a href="#org4c54430">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe160b9">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org48e8d51">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd24d7ce">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org9bb4500">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22aee06">2.2. Computed data</a>
|
||||
<li><a href="#org2207672">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orga736d3e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgbe23801">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org6ebdde6">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org875bdc8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0cf1f38">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgbe024cb">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e0c2cd">3. Radial part</a>
|
||||
<li><a href="#org1bdac08">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org201c84d">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org16b080a">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6b8b8c2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org0658054">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgec4ffcf">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga8b3470">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5f28f6">4. Polynomial part</a>
|
||||
<li><a href="#org2e610de">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7d7368b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1af553d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org9d1406f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb14456c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3788f6">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org2617ecb">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgea3b538">5.1. Values only</a>
|
||||
<li><a href="#org88661ac">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4aa0283">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5ba7d3f">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9b0483b">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org2acca45">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org23ae4f9">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org64da80c">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org990daab">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org445bcdd">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org202e3e1">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org6bff59a">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org646ae7d">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org58a8a48">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd961641">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5939444">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-orga868182" class="outline-2">
|
||||
<h2 id="orga868182"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgcaced91" class="outline-2">
|
||||
<h2 id="orgcaced91"><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-org2bd5f27" class="outline-2">
|
||||
<h2 id="org2bd5f27"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgb1d4250" class="outline-2">
|
||||
<h2 id="orgb1d4250"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6e5e9fc" class="outline-3">
|
||||
<h3 id="org6e5e9fc"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge6fcb4a" class="outline-3">
|
||||
<h3 id="orge6fcb4a"><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="org226cd19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf60fa93" 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="orge066ab8"><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="org64db99a"><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="orga52546f"><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="orgc421504"><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-orgea91fd4" class="outline-4">
|
||||
<h4 id="orgea91fd4"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga508ba1" class="outline-4">
|
||||
<h4 id="orga508ba1"><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="#org2bd5f27">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb1d4250">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d86f59" class="outline-5">
|
||||
<h5 id="org5d86f59"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbe96a40" class="outline-5">
|
||||
<h5 id="orgbe96a40"><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-org1354a91" class="outline-5">
|
||||
<h5 id="org1354a91"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd5ed939" class="outline-5">
|
||||
<h5 id="orgd5ed939"><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-org8a1c72c" class="outline-4">
|
||||
<h4 id="org8a1c72c"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org4c54430" class="outline-4">
|
||||
<h4 id="org4c54430"><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="#org2bd5f27">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb1d4250">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe160b9" class="outline-5">
|
||||
<h5 id="orgfe160b9"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd24d7ce" class="outline-5">
|
||||
<h5 id="orgd24d7ce"><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-org48e8d51" class="outline-5">
|
||||
<h5 id="org48e8d51"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org9bb4500" class="outline-5">
|
||||
<h5 id="org9bb4500"><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-org22aee06" class="outline-3">
|
||||
<h3 id="org22aee06"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org2207672" class="outline-3">
|
||||
<h3 id="org2207672"><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-orga736d3e" class="outline-4">
|
||||
<h4 id="orga736d3e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org875bdc8" class="outline-4">
|
||||
<h4 id="org875bdc8"><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-orgbe23801" class="outline-4">
|
||||
<h4 id="orgbe23801"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org0cf1f38" class="outline-4">
|
||||
<h4 id="org0cf1f38"><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-org6ebdde6" class="outline-4">
|
||||
<h4 id="org6ebdde6"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgbe024cb" class="outline-4">
|
||||
<h4 id="orgbe024cb"><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="#org16b080a">3.2</a>.
|
||||
See section <a href="#orgec4ffcf">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org16b080a">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org6b8b8c2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orga8b3470">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org6b8b8c2">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="#orgd3788f6">5</a>.
|
||||
See section <a href="#org2617ecb">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="#orgd3788f6">5</a>.
|
||||
the current coordinates. See section <a href="#org2617ecb">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e0c2cd" class="outline-2">
|
||||
<h2 id="org6e0c2cd"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org1bdac08" class="outline-2">
|
||||
<h2 id="org1bdac08"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org201c84d" class="outline-3">
|
||||
<h3 id="org201c84d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org0658054" class="outline-3">
|
||||
<h3 id="org0658054"><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-org16b080a" class="outline-3">
|
||||
<h3 id="org16b080a"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgec4ffcf" class="outline-3">
|
||||
<h3 id="orgec4ffcf"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org429e46c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4467734" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b8b8c2" class="outline-3">
|
||||
<h3 id="org6b8b8c2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orga8b3470" class="outline-3">
|
||||
<h3 id="orga8b3470"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org5b00988" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga234993" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5f28f6" class="outline-2">
|
||||
<h2 id="orgd5f28f6"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org2e610de" class="outline-2">
|
||||
<h2 id="org2e610de"><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-org7d7368b" class="outline-3">
|
||||
<h3 id="org7d7368b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org9d1406f" class="outline-3">
|
||||
<h3 id="org9d1406f"><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="orgc0cab34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2131d71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1af553d" class="outline-3">
|
||||
<h3 id="org1af553d"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgb14456c" class="outline-3">
|
||||
<h3 id="orgb14456c"><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="org6479a06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb38b33c" 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-orgd3788f6" class="outline-2">
|
||||
<h2 id="orgd3788f6"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org2617ecb" class="outline-2">
|
||||
<h2 id="org2617ecb"><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-orgea3b538" class="outline-3">
|
||||
<h3 id="orgea3b538"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org88661ac" class="outline-3">
|
||||
<h3 id="org88661ac"><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-org4aa0283" class="outline-4">
|
||||
<h4 id="org4aa0283"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org2acca45" class="outline-4">
|
||||
<h4 id="org2acca45"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgc75b7a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c7ecac" 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-org5ba7d3f" class="outline-4">
|
||||
<h4 id="org5ba7d3f"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org23ae4f9" class="outline-4">
|
||||
<h4 id="org23ae4f9"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org74d6507" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5bbb681" 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-org9b0483b" class="outline-4">
|
||||
<h4 id="org9b0483b"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org64da80c" class="outline-4">
|
||||
<h4 id="org64da80c"><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-org990daab" class="outline-3">
|
||||
<h3 id="org990daab"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org445bcdd" class="outline-3">
|
||||
<h3 id="org445bcdd"><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-org202e3e1" class="outline-4">
|
||||
<h4 id="org202e3e1"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org58a8a48" class="outline-4">
|
||||
<h4 id="org58a8a48"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org2b6cdd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbeb2120" 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-org6bff59a" class="outline-4">
|
||||
<h4 id="org6bff59a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd961641" class="outline-4">
|
||||
<h4 id="orgd961641"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org63eebc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7fc061c" 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-org646ae7d" class="outline-4">
|
||||
<h4 id="org646ae7d"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org5939444" class="outline-4">
|
||||
<h4 id="org5939444"><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: 2022-08-18 Thu 14:18</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
494
qmckl_blas.html
494
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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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>
|
||||
@ -333,48 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4ded4db">-</a></li>
|
||||
<li><a href="#orga4ba3af">1. Data types</a>
|
||||
<li><a href="#orgba203c8">-</a></li>
|
||||
<li><a href="#org3f8c077">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8e9e41">1.1. Vector</a></li>
|
||||
<li><a href="#orgdb03f07">1.2. Matrix</a></li>
|
||||
<li><a href="#orgfe9dab7">1.3. Tensor</a></li>
|
||||
<li><a href="#org74864ba">1.4. Reshaping</a>
|
||||
<li><a href="#orgd1b2c67">1.1. Vector</a></li>
|
||||
<li><a href="#org0de8b66">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdae237c">1.3. Tensor</a></li>
|
||||
<li><a href="#orgb39a07e">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgcab4dab">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge741e5b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgad9a32a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org8e768dc">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgceaae78">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org999c842">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgac6f898">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge947b7c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org7fe4a2c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0f03e2d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org0562af1">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org34f7f21">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9cf45e5">1.5. Access macros</a></li>
|
||||
<li><a href="#org5dbb112">1.6. Set all elements</a>
|
||||
<li><a href="#orge161948">1.5. Access macros</a></li>
|
||||
<li><a href="#org0657f29">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgeab48b4">1.6.1. Vector</a></li>
|
||||
<li><a href="#org9cf5aa4">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgc64ddaf">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org5a8609c">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf5da7ed">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgab55660">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb404f2">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgece1c9a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ae4586">2. Matrix operations</a>
|
||||
<li><a href="#org27dd582">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgfed01f3">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6e4174d">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgb23b507">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org40b5a1e">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org63709c1">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org64fccb3">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgcc38490">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6ccec21">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org5beff2f">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org28178f8">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga055f91">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ded4db" class="outline-2">
|
||||
<h2 id="org4ded4db">-</h2>
|
||||
<div class="outline-text-2" id="text-org4ded4db">
|
||||
<div id="outline-container-orgba203c8" class="outline-2">
|
||||
<h2 id="orgba203c8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgba203c8">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4ba3af" class="outline-2">
|
||||
<h2 id="orga4ba3af"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org3f8c077" class="outline-2">
|
||||
<h2 id="org3f8c077"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf8e9e41" class="outline-3">
|
||||
<h3 id="orgf8e9e41"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgd1b2c67" class="outline-3">
|
||||
<h3 id="orgd1b2c67"><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">
|
||||
|
||||
@ -447,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb03f07" class="outline-3">
|
||||
<h3 id="orgdb03f07"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org0de8b66" class="outline-3">
|
||||
<h3 id="org0de8b66"><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">
|
||||
|
||||
@ -508,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe9dab7" class="outline-3">
|
||||
<h3 id="orgfe9dab7"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgdae237c" class="outline-3">
|
||||
<h3 id="orgdae237c"><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">
|
||||
|
||||
@ -576,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74864ba" class="outline-3">
|
||||
<h3 id="org74864ba"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgb39a07e" class="outline-3">
|
||||
<h3 id="orgb39a07e"><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-orgcab4dab" class="outline-4">
|
||||
<h4 id="orgcab4dab"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgac6f898" class="outline-4">
|
||||
<h4 id="orgac6f898"><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>
|
||||
@ -601,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge741e5b" class="outline-4">
|
||||
<h4 id="orge741e5b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orge947b7c" class="outline-4">
|
||||
<h4 id="orge947b7c"><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>
|
||||
@ -618,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad9a32a" class="outline-4">
|
||||
<h4 id="orgad9a32a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org7fe4a2c" class="outline-4">
|
||||
<h4 id="org7fe4a2c"><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>
|
||||
@ -633,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e768dc" class="outline-4">
|
||||
<h4 id="org8e768dc"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org0f03e2d" class="outline-4">
|
||||
<h4 id="org0f03e2d"><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>
|
||||
@ -650,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceaae78" class="outline-4">
|
||||
<h4 id="orgceaae78"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org0562af1" class="outline-4">
|
||||
<h4 id="org0562af1"><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>
|
||||
@ -665,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org999c842" class="outline-4">
|
||||
<h4 id="org999c842"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org34f7f21" class="outline-4">
|
||||
<h4 id="org34f7f21"><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>
|
||||
@ -683,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cf45e5" class="outline-3">
|
||||
<h3 id="org9cf45e5"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orge161948" class="outline-3">
|
||||
<h3 id="orge161948"><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
|
||||
@ -708,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dbb112" class="outline-3">
|
||||
<h3 id="org5dbb112"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org0657f29" class="outline-3">
|
||||
<h3 id="org0657f29"><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-orgeab48b4" class="outline-4">
|
||||
<h4 id="orgeab48b4"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org5a8609c" class="outline-4">
|
||||
<h4 id="org5a8609c"><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>
|
||||
@ -723,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cf5aa4" class="outline-4">
|
||||
<h4 id="org9cf5aa4"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgf5da7ed" class="outline-4">
|
||||
<h4 id="orgf5da7ed"><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>
|
||||
@ -734,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc64ddaf" class="outline-4">
|
||||
<h4 id="orgc64ddaf"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgab55660" class="outline-4">
|
||||
<h4 id="orgab55660"><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>
|
||||
@ -746,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb404f2" class="outline-3">
|
||||
<h3 id="orgfb404f2"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgece1c9a" class="outline-3">
|
||||
<h3 id="orgece1c9a"><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>
|
||||
@ -830,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ae4586" class="outline-2">
|
||||
<h2 id="org7ae4586"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org27dd582" class="outline-2">
|
||||
<h2 id="org27dd582"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfed01f3" class="outline-3">
|
||||
<h3 id="orgfed01f3"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org63709c1" class="outline-3">
|
||||
<h3 id="org63709c1"><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:
|
||||
@ -847,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orge82e685" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca6221d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,10 +1012,206 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e4174d" class="outline-3">
|
||||
<h3 id="org6e4174d"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org64fccb3" class="outline-3">
|
||||
<h3 id="org64fccb3"><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>
|
||||
but with 3 additional arguments. These arguments <code>size_max_M</code> (where <code>M</code> is a matix)
|
||||
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="orgb0a9d75" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>TransA</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">'T' is transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>TransB</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">'T' is transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>m</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of rows of the input matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>n</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of columns of the input matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>k</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of columns of the input matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>alpha</code></td>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">α</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>A</code></td>
|
||||
<td class="org-left"><code>double[][lda]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>size_max_A</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Size of the matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>lda</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>B</code></td>
|
||||
<td class="org-left"><code>double[][ldb]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>size_max_B</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Size of the matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ldb</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>beta</code></td>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">β</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>C</code></td>
|
||||
<td class="org-left"><code>double[][ldc]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>size_max_C</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Size of the matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ldc</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<p>
|
||||
Requirements:
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
<li><code>m > 0</code></li>
|
||||
<li><code>n > 0</code></li>
|
||||
<li><code>k > 0</code></li>
|
||||
<li><code>lda >= m</code></li>
|
||||
<li><code>ldb >= n</code></li>
|
||||
<li><code>ldc >= n</code></li>
|
||||
<li><code>A</code> is allocated with at least \(m \times k \times 8\) bytes</li>
|
||||
<li><code>B</code> is allocated with at least \(k \times n \times 8\) bytes</li>
|
||||
<li><code>C</code> is allocated with at least \(m \times n \times 8\) bytes</li>
|
||||
<li><code>size_max_A >= m * k</code></li>
|
||||
<li><code>size_max_B >= k * n</code></li>
|
||||
<li><code>size_max_C >= m * n</code></li>
|
||||
</ul>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_dgemm_safe</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">TransA</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">TransB</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max_A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max_B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">beta</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">C</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max_C</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldc</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc38490" class="outline-3">
|
||||
<h3 id="orgcc38490"><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:
|
||||
</p>
|
||||
|
||||
@ -1019,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org344940f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2744a38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,9 +1315,9 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb23b507" class="outline-3">
|
||||
<h3 id="orgb23b507"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div id="outline-container-org6ccec21" class="outline-3">
|
||||
<h3 id="org6ccec21"><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
|
||||
\(\text{adj}(\mathbf{A})\) is the transpose of the cofactors matrix
|
||||
@ -1132,7 +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="org1f6dba1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ab3398" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,9 +1530,147 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40b5a1e" class="outline-3">
|
||||
<h3 id="org40b5a1e"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div id="outline-container-org5beff2f" class="outline-3">
|
||||
<h3 id="org5beff2f"><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>
|
||||
but with 2 additional arguments. These arguments <code>size_max_M</code> (where <code>M</code> is a matix)
|
||||
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="org7b6671f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>n</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of rows and columns of the input matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>A</code></td>
|
||||
<td class="org-left"><code>double[][lda]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times n\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>size_max_A</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Size of the matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>lda</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>B</code></td>
|
||||
<td class="org-left"><code>double[][ldb]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Adjugate of \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>size_max_B</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Size of the matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ldb</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>det_l</code></td>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left">inout</td>
|
||||
<td class="org-left">determinant of \(A\)</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<p>
|
||||
Requirements:
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
<li><code>n > 0</code></li>
|
||||
<li><code>lda >= m</code></li>
|
||||
<li><code>A</code> is allocated with at least \(m \times m \times 8\) bytes</li>
|
||||
<li><code>ldb >= m</code></li>
|
||||
<li><code>B</code> is allocated with at least \(m \times m \times 8\) bytes</li>
|
||||
<li><code>size_max_A >= m * m</code></li>
|
||||
<li><code>size_max_B >= m * m</code></li>
|
||||
</ul>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_adjugate_safe</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max_A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max_B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_l</span> );
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
For small matrices (≤ 5× 5), we use specialized routines
|
||||
for performance motivations. For larger sizes, we rely on the
|
||||
LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28178f8" class="outline-4">
|
||||
<h4 id="org28178f8"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga055f91" class="outline-3">
|
||||
<h3 id="orga055f91"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</p>
|
||||
@ -1392,7 +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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgd294a4f">1. Context handling</a>
|
||||
<li><a href="#org25404d6">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbb2577">1.1. Data structure</a></li>
|
||||
<li><a href="#org92d868a">1.2. Creation</a></li>
|
||||
<li><a href="#org4d4f90b">1.3. Locking</a></li>
|
||||
<li><a href="#org3a396e5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga76d0ea">1.5. Destroy</a></li>
|
||||
<li><a href="#org29f9fa9">1.1. Data structure</a></li>
|
||||
<li><a href="#orge421ac9">1.2. Creation</a></li>
|
||||
<li><a href="#org12c2450">1.3. Locking</a></li>
|
||||
<li><a href="#orgd91971f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgfbf424f">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd294a4f" class="outline-2">
|
||||
<h2 id="orgd294a4f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org25404d6" class="outline-2">
|
||||
<h2 id="org25404d6"><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="org5f423b8"><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="org8a3c2b6"><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-orgfbb2577" class="outline-3">
|
||||
<h3 id="orgfbb2577"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org29f9fa9" class="outline-3">
|
||||
<h3 id="org29f9fa9"><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="#org92d868a"><code>qmckl_context_create</code></a> <a href="#orga76d0ea"><code>qmckl_context_destroy</code></a> and <a href="#org3a396e5"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orge421ac9"><code>qmckl_context_create</code></a> <a href="#orgfbf424f"><code>qmckl_context_destroy</code></a> and <a href="#orgd91971f"><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-org92d868a" class="outline-3">
|
||||
<h3 id="org92d868a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orge421ac9" class="outline-3">
|
||||
<h3 id="orge421ac9"><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-org4d4f90b" class="outline-3">
|
||||
<h3 id="org4d4f90b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org12c2450" class="outline-3">
|
||||
<h3 id="org12c2450"><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-org3a396e5" class="outline-3">
|
||||
<h3 id="org3a396e5"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgd91971f" class="outline-3">
|
||||
<h3 id="orgd91971f"><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-orga76d0ea" class="outline-3">
|
||||
<h3 id="orga76d0ea"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgfbf424f" class="outline-3">
|
||||
<h3 id="orgfbf424f"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#org20fbd55">1. Context</a>
|
||||
<li><a href="#org2c39370">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org94562e1">1.1. Data structure</a></li>
|
||||
<li><a href="#org37f85e5">1.2. Access functions</a></li>
|
||||
<li><a href="#org6b4d6cc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1c48b24">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5d7d8e8">1.5. Test</a></li>
|
||||
<li><a href="#org1f12f68">1.1. Data structure</a></li>
|
||||
<li><a href="#org94a8b23">1.2. Access functions</a></li>
|
||||
<li><a href="#org0f6f780">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc74bd7e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org690816b">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org092878a">2. Computation</a>
|
||||
<li><a href="#orge7e218f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org815af23">2.1. Determinant matrix</a>
|
||||
<li><a href="#org067c4e7">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb1f994">2.1.1. Get</a></li>
|
||||
<li><a href="#org5f10b45">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga6a18bb">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org24b1ee1">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org702fc46">2.1.5. Test</a></li>
|
||||
<li><a href="#org729024b">2.1.1. Get</a></li>
|
||||
<li><a href="#org42e43b4">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbd414f5">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org67ddd56">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6f07d86">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ef2420">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org8f057b8">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0536d4">2.2.1. Get</a></li>
|
||||
<li><a href="#org4df20c3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org073b2fd">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org8758038">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgd31e16d">2.2.1. Get</a></li>
|
||||
<li><a href="#org76fd029">2.2.2. Provide</a></li>
|
||||
<li><a href="#org64c7fd1">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org49fd896">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-org20fbd55" class="outline-2">
|
||||
<h2 id="org20fbd55"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2c39370" class="outline-2">
|
||||
<h2 id="org2c39370"><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-org94562e1" class="outline-3">
|
||||
<h3 id="org94562e1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1f12f68" class="outline-3">
|
||||
<h3 id="org1f12f68"><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-org37f85e5" class="outline-3">
|
||||
<h3 id="org37f85e5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org94a8b23" class="outline-3">
|
||||
<h3 id="org94a8b23"><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-org6b4d6cc" class="outline-3">
|
||||
<h3 id="org6b4d6cc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0f6f780" class="outline-3">
|
||||
<h3 id="org0f6f780"><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-org1c48b24" class="outline-3">
|
||||
<h3 id="org1c48b24"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgc74bd7e" class="outline-3">
|
||||
<h3 id="orgc74bd7e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5d7d8e8" class="outline-3">
|
||||
<h3 id="org5d7d8e8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org690816b" class="outline-3">
|
||||
<h3 id="org690816b"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org092878a" class="outline-2">
|
||||
<h2 id="org092878a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge7e218f" class="outline-2">
|
||||
<h2 id="orge7e218f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org815af23" class="outline-3">
|
||||
<h3 id="org815af23"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org067c4e7" class="outline-3">
|
||||
<h3 id="org067c4e7"><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-orgeb1f994" class="outline-4">
|
||||
<h4 id="orgeb1f994"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org729024b" class="outline-4">
|
||||
<h4 id="org729024b"><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-org5f10b45" class="outline-4">
|
||||
<h4 id="org5f10b45"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org42e43b4" class="outline-4">
|
||||
<h4 id="org42e43b4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6a18bb" class="outline-4">
|
||||
<h4 id="orga6a18bb"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgbd414f5" class="outline-4">
|
||||
<h4 id="orgbd414f5"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb7684d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org269ac79" 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-org24b1ee1" class="outline-4">
|
||||
<h4 id="org24b1ee1"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org67ddd56" class="outline-4">
|
||||
<h4 id="org67ddd56"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org4b1f846" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd19bf06" 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-org702fc46" class="outline-4">
|
||||
<h4 id="org702fc46"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org6f07d86" class="outline-4">
|
||||
<h4 id="org6f07d86"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ef2420" class="outline-3">
|
||||
<h3 id="org9ef2420"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org8f057b8" class="outline-3">
|
||||
<h3 id="org8f057b8"><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-orgb0536d4" class="outline-4">
|
||||
<h4 id="orgb0536d4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd31e16d" class="outline-4">
|
||||
<h4 id="orgd31e16d"><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-org4df20c3" class="outline-4">
|
||||
<h4 id="org4df20c3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org76fd029" class="outline-4">
|
||||
<h4 id="org76fd029"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org073b2fd" class="outline-4">
|
||||
<h4 id="org073b2fd"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org64c7fd1" class="outline-4">
|
||||
<h4 id="org64c7fd1"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org63fcef6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d04eaa" 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-org8758038" class="outline-4">
|
||||
<h4 id="org8758038"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org49fd896" class="outline-4">
|
||||
<h4 id="org49fd896"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org78a8f92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6dfe61" 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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgeb2596d">1. Squared distance</a>
|
||||
<li><a href="#orgf931150">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org740ebb1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8ac8036">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4d3138d">1.1.1. Performance</a></li>
|
||||
<li><a href="#org14fa6f5">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org659b509">2. Distance</a>
|
||||
<li><a href="#orgb69f7dc">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2364ada">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgb36d24d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1f7afc0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcf7fb16">2.1.2. C header</a></li>
|
||||
<li><a href="#org04d9790">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd6653bd">2.1.4. Performance</a></li>
|
||||
<li><a href="#org44514e4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7af5221">2.1.2. C header</a></li>
|
||||
<li><a href="#org8ec8aec">2.1.3. Source</a></li>
|
||||
<li><a href="#orge6e565f">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc5c23b">3. Rescaled Distance</a>
|
||||
<li><a href="#org2cac893">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1ffafaf">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgae0e329">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4350a5e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc6c01a8">3.1.2. C header</a></li>
|
||||
<li><a href="#orgbaccebc">3.1.3. Source</a></li>
|
||||
<li><a href="#orgc01427f">3.1.4. Performance</a></li>
|
||||
<li><a href="#org0372fa3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc486d26">3.1.2. C header</a></li>
|
||||
<li><a href="#org0490c76">3.1.3. Source</a></li>
|
||||
<li><a href="#org737fb89">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5bb313c">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgfe00c5e">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0d80ebd">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgac1d732">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb2596d" class="outline-2">
|
||||
<h2 id="orgeb2596d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgf931150" class="outline-2">
|
||||
<h2 id="orgf931150"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org740ebb1" class="outline-3">
|
||||
<h3 id="org740ebb1"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8ac8036" class="outline-3">
|
||||
<h3 id="org8ac8036"><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="org2c702da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35200eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d3138d" class="outline-4">
|
||||
<h4 id="org4d3138d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org14fa6f5" class="outline-4">
|
||||
<h4 id="org14fa6f5"><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-org659b509" class="outline-2">
|
||||
<h2 id="org659b509"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgb69f7dc" class="outline-2">
|
||||
<h2 id="orgb69f7dc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2364ada" class="outline-3">
|
||||
<h3 id="org2364ada"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgb36d24d" class="outline-3">
|
||||
<h3 id="orgb36d24d"><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="org1a44f60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1156ecd" 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-org1f7afc0" class="outline-4">
|
||||
<h4 id="org1f7afc0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org44514e4" class="outline-4">
|
||||
<h4 id="org44514e4"><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-orgcf7fb16" class="outline-4">
|
||||
<h4 id="orgcf7fb16"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7af5221" class="outline-4">
|
||||
<h4 id="org7af5221"><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-org04d9790" class="outline-4">
|
||||
<h4 id="org04d9790"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8ec8aec" class="outline-4">
|
||||
<h4 id="org8ec8aec"><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-orgd6653bd" class="outline-4">
|
||||
<h4 id="orgd6653bd"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge6e565f" class="outline-4">
|
||||
<h4 id="orge6e565f"><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-orgdc5c23b" class="outline-2">
|
||||
<h2 id="orgdc5c23b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2cac893" class="outline-2">
|
||||
<h2 id="org2cac893"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1ffafaf" class="outline-3">
|
||||
<h3 id="org1ffafaf"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgae0e329" class="outline-3">
|
||||
<h3 id="orgae0e329"><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="orged520f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6f8237" 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-org4350a5e" class="outline-4">
|
||||
<h4 id="org4350a5e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0372fa3" class="outline-4">
|
||||
<h4 id="org0372fa3"><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-orgc6c01a8" class="outline-4">
|
||||
<h4 id="orgc6c01a8"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc486d26" class="outline-4">
|
||||
<h4 id="orgc486d26"><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-orgbaccebc" class="outline-4">
|
||||
<h4 id="orgbaccebc"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0490c76" class="outline-4">
|
||||
<h4 id="org0490c76"><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-orgc01427f" class="outline-4">
|
||||
<h4 id="orgc01427f"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org737fb89" class="outline-4">
|
||||
<h4 id="org737fb89"><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-org5bb313c" class="outline-2">
|
||||
<h2 id="org5bb313c"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgfe00c5e" class="outline-2">
|
||||
<h2 id="orgfe00c5e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0d80ebd" class="outline-3">
|
||||
<h3 id="org0d80ebd"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgac1d732" class="outline-3">
|
||||
<h3 id="orgac1d732"><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="org7415da9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c11794" 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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6294c1f">1. Context</a>
|
||||
<li><a href="#org5ea8a5f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9943daa">1.1. Data structure</a></li>
|
||||
<li><a href="#org61bfaef">1.2. Access functions</a>
|
||||
<li><a href="#orgc7773fd">1.1. Data structure</a></li>
|
||||
<li><a href="#org6805db6">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org47a658f">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org2d8829f">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org198264b">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org3e7bca7">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0213e19">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgd7a2f3e">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orga416811">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org09ea169">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58d8985">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgacc06dc">1.4. Test</a></li>
|
||||
<li><a href="#orgde8122f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org09790f8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e83dbf">2. Computation</a>
|
||||
<li><a href="#orgb34ef3e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa0ea5e">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgb5b5506">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2ca534">2.1.1. Get</a></li>
|
||||
<li><a href="#orga80e18b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbca1917">2.1.3. Test</a></li>
|
||||
<li><a href="#org0e01d50">2.1.1. Get</a></li>
|
||||
<li><a href="#org4d3e7fc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1415cdf">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82d9f8f">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgf0421ac">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org72cc52c">2.2.1. Get</a></li>
|
||||
<li><a href="#org7344149">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga5ec756">2.2.3. Test</a></li>
|
||||
<li><a href="#org88c73b9">2.2.1. Get</a></li>
|
||||
<li><a href="#org25f3623">2.2.2. Compute</a></li>
|
||||
<li><a href="#org82083a6">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37989e9">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgfae0794">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgb824bc8">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf197bd8">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3e73040">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb9b5de1">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdeabb51">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd05d29d">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2be98a5">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org19a3284">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga827d99">2.4.1. Get</a></li>
|
||||
<li><a href="#orgefd3b12">2.4.2. Compute</a></li>
|
||||
<li><a href="#org1ab7ed4">2.4.3. Test</a></li>
|
||||
<li><a href="#org3930d6e">2.4.1. Get</a></li>
|
||||
<li><a href="#orga72e0aa">2.4.2. Compute</a></li>
|
||||
<li><a href="#org471b9bf">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28cc28c">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org7f97c87">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgab1dd93">2.5.1. Get</a></li>
|
||||
<li><a href="#org230e540">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb7c3a6b">2.5.3. Test</a></li>
|
||||
<li><a href="#org93d4548">2.5.1. Get</a></li>
|
||||
<li><a href="#org5f5c0aa">2.5.2. Compute</a></li>
|
||||
<li><a href="#org1cdac92">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacb1d25">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org798254a">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7044d2a">2.6.1. Get</a></li>
|
||||
<li><a href="#orgffa49b2">2.6.2. Compute</a></li>
|
||||
<li><a href="#org66026be">2.6.3. Test</a></li>
|
||||
<li><a href="#orga9c7a4b">2.6.1. Get</a></li>
|
||||
<li><a href="#org5bc9aae">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgcafcc9f">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org764fb18">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orge8c47a8">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org0b07655">2.7.1. Get</a></li>
|
||||
<li><a href="#orga3a167f">2.7.2. Compute</a></li>
|
||||
<li><a href="#org2fe50c5">2.7.3. Test</a></li>
|
||||
<li><a href="#org91ad5cb">2.7.1. Get</a></li>
|
||||
<li><a href="#orgbdec44f">2.7.2. Compute</a></li>
|
||||
<li><a href="#org68e7aad">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb36a8fa">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgeedd78d">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2a9fb2d">2.8.1. Get</a></li>
|
||||
<li><a href="#org48fdff3">2.8.2. Compute</a></li>
|
||||
<li><a href="#org9f5e728">2.8.3. Test</a></li>
|
||||
<li><a href="#org46db997">2.8.1. Get</a></li>
|
||||
<li><a href="#orgd77a459">2.8.2. Compute</a></li>
|
||||
<li><a href="#orge7166c8">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31f48e9">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org5238679">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6294c1f" class="outline-2">
|
||||
<h2 id="org6294c1f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5ea8a5f" class="outline-2">
|
||||
<h2 id="org5ea8a5f"><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:
|
||||
@ -615,8 +615,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9943daa" class="outline-3">
|
||||
<h3 id="org9943daa"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc7773fd" class="outline-3">
|
||||
<h3 id="orgc7773fd"><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">
|
||||
@ -699,8 +699,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61bfaef" class="outline-3">
|
||||
<h3 id="org61bfaef"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6805db6" class="outline-3">
|
||||
<h3 id="org6805db6"><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
|
||||
@ -712,12 +712,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47a658f" class="outline-4">
|
||||
<h4 id="org47a658f"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org0213e19" class="outline-4">
|
||||
<h4 id="org0213e19"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d8829f" class="outline-4">
|
||||
<h4 id="org2d8829f"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgd7a2f3e" class="outline-4">
|
||||
<h4 id="orgd7a2f3e"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -726,12 +726,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org198264b" class="outline-4">
|
||||
<h4 id="org198264b"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orga416811" class="outline-4">
|
||||
<h4 id="orga416811"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e7bca7" class="outline-4">
|
||||
<h4 id="org3e7bca7"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org09ea169" class="outline-4">
|
||||
<h4 id="org09ea169"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -781,8 +781,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d8985" class="outline-3">
|
||||
<h3 id="org58d8985"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgde8122f" class="outline-3">
|
||||
<h3 id="orgde8122f"><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 electrons in the context, the
|
||||
@ -862,8 +862,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacc06dc" class="outline-3">
|
||||
<h3 id="orgacc06dc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org09790f8" class="outline-3">
|
||||
<h3 id="org09790f8"><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>*/
|
||||
@ -968,8 +968,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e83dbf" class="outline-2">
|
||||
<h2 id="org2e83dbf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb34ef3e" class="outline-2">
|
||||
<h2 id="orgb34ef3e"><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
|
||||
@ -982,12 +982,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa0ea5e" class="outline-3">
|
||||
<h3 id="orgfa0ea5e"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgb5b5506" class="outline-3">
|
||||
<h3 id="orgb5b5506"><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-orgd2ca534" class="outline-4">
|
||||
<h4 id="orgd2ca534"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0e01d50" class="outline-4">
|
||||
<h4 id="org0e01d50"><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>);
|
||||
@ -996,10 +996,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga80e18b" class="outline-4">
|
||||
<h4 id="orga80e18b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4d3e7fc" class="outline-4">
|
||||
<h4 id="org4d3e7fc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgae7bc7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89cf9f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1104,8 +1104,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbca1917" class="outline-4">
|
||||
<h4 id="orgbca1917"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1415cdf" class="outline-4">
|
||||
<h4 id="org1415cdf"><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>));
|
||||
@ -1139,8 +1139,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82d9f8f" class="outline-3">
|
||||
<h3 id="org82d9f8f"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgf0421ac" class="outline-3">
|
||||
<h3 id="orgf0421ac"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1158,8 +1158,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72cc52c" class="outline-4">
|
||||
<h4 id="org72cc52c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org88c73b9" class="outline-4">
|
||||
<h4 id="org88c73b9"><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_distance_rescaled</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_rescaled</span>);
|
||||
@ -1168,10 +1168,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7344149" class="outline-4">
|
||||
<h4 id="org7344149"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org25f3623" class="outline-4">
|
||||
<h4 id="org25f3623"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8449f9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4713be1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1284,8 +1284,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5ec756" class="outline-4">
|
||||
<h4 id="orga5ec756"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org82083a6" class="outline-4">
|
||||
<h4 id="org82083a6"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1319,8 +1319,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37989e9" class="outline-3">
|
||||
<h3 id="org37989e9"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgfae0794" class="outline-3">
|
||||
<h3 id="orgfae0794"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1332,8 +1332,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb824bc8" class="outline-4">
|
||||
<h4 id="orgb824bc8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb9b5de1" class="outline-4">
|
||||
<h4 id="orgb9b5de1"><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_ee_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -1342,10 +1342,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf197bd8" class="outline-4">
|
||||
<h4 id="orgf197bd8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdeabb51" class="outline-4">
|
||||
<h4 id="orgdeabb51"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org21430a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e8d3ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1458,8 +1458,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e73040" class="outline-4">
|
||||
<h4 id="org3e73040"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd05d29d" class="outline-4">
|
||||
<h4 id="orgd05d29d"><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"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1494,8 +1494,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2be98a5" class="outline-3">
|
||||
<h3 id="org2be98a5"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org19a3284" class="outline-3">
|
||||
<h3 id="org19a3284"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1513,8 +1513,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga827d99" class="outline-4">
|
||||
<h4 id="orga827d99"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org3930d6e" class="outline-4">
|
||||
<h4 id="org3930d6e"><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_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>);
|
||||
@ -1523,10 +1523,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefd3b12" class="outline-4">
|
||||
<h4 id="orgefd3b12"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga72e0aa" class="outline-4">
|
||||
<h4 id="orga72e0aa"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgc4d1e09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2eb102" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ab7ed4" class="outline-4">
|
||||
<h4 id="org1ab7ed4"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org471b9bf" class="outline-4">
|
||||
<h4 id="org471b9bf"><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;">ee_potential</span>[walk_num];
|
||||
@ -1655,12 +1655,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org28cc28c" class="outline-3">
|
||||
<h3 id="org28cc28c"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org7f97c87" class="outline-3">
|
||||
<h3 id="org7f97c87"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orgab1dd93" class="outline-4">
|
||||
<h4 id="orgab1dd93"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org93d4548" class="outline-4">
|
||||
<h4 id="org93d4548"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1669,10 +1669,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org230e540" class="outline-4">
|
||||
<h4 id="org230e540"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org5f5c0aa" class="outline-4">
|
||||
<h4 id="org5f5c0aa"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgf7442bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23fa4db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1797,8 +1797,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7c3a6b" class="outline-4">
|
||||
<h4 id="orgb7c3a6b"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org1cdac92" class="outline-4">
|
||||
<h4 id="org1cdac92"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1846,8 +1846,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb1d25" class="outline-3">
|
||||
<h3 id="orgacb1d25"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org798254a" class="outline-3">
|
||||
<h3 id="org798254a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1865,8 +1865,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7044d2a" class="outline-4">
|
||||
<h4 id="org7044d2a"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orga9c7a4b" class="outline-4">
|
||||
<h4 id="orga9c7a4b"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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_rescaled</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_rescaled</span>);
|
||||
@ -1876,10 +1876,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgffa49b2" class="outline-4">
|
||||
<h4 id="orgffa49b2"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org5bc9aae" class="outline-4">
|
||||
<h4 id="org5bc9aae"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orge30b949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c4c197" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2019,8 +2019,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66026be" class="outline-4">
|
||||
<h4 id="org66026be"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgcafcc9f" class="outline-4">
|
||||
<h4 id="orgcafcc9f"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2058,8 +2058,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org764fb18" class="outline-3">
|
||||
<h3 id="org764fb18"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orge8c47a8" class="outline-3">
|
||||
<h3 id="orge8c47a8"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2071,8 +2071,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b07655" class="outline-4">
|
||||
<h4 id="org0b07655"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org91ad5cb" class="outline-4">
|
||||
<h4 id="org91ad5cb"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<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_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -2081,10 +2081,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3a167f" class="outline-4">
|
||||
<h4 id="orga3a167f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbdec44f" class="outline-4">
|
||||
<h4 id="orgbdec44f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org18c92c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab0dddd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2225,8 +2225,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fe50c5" class="outline-4">
|
||||
<h4 id="org2fe50c5"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org68e7aad" class="outline-4">
|
||||
<h4 id="org68e7aad"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2269,8 +2269,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb36a8fa" class="outline-3">
|
||||
<h3 id="orgb36a8fa"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgeedd78d" class="outline-3">
|
||||
<h3 id="orgeedd78d"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2288,8 +2288,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a9fb2d" class="outline-4">
|
||||
<h4 id="org2a9fb2d"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org46db997" class="outline-4">
|
||||
<h4 id="org46db997"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<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>);
|
||||
@ -2298,10 +2298,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48fdff3" class="outline-4">
|
||||
<h4 id="org48fdff3"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd77a459" class="outline-4">
|
||||
<h4 id="orgd77a459"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgfb4a267" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e37a1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2435,8 +2435,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f5e728" class="outline-4">
|
||||
<h4 id="org9f5e728"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orge7166c8" class="outline-4">
|
||||
<h4 id="orge7166c8"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<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];
|
||||
@ -2449,14 +2449,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31f48e9" class="outline-3">
|
||||
<h3 id="org31f48e9"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org5238679" class="outline-3">
|
||||
<h3 id="org5238679"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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>
|
||||
@ -311,24 +311,24 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org984e61b">-</a></li>
|
||||
<li><a href="#org1ef83e3">1. Decoding errors</a></li>
|
||||
<li><a href="#org50274a4">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc52654e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge3dad3a">4. Get the error</a></li>
|
||||
<li><a href="#org3f41285">5. Failing</a></li>
|
||||
<li><a href="#org784b200">6. Last error</a>
|
||||
<li><a href="#org84cced0">-</a></li>
|
||||
<li><a href="#org935dd76">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb8e8383">2. Data structure in context</a></li>
|
||||
<li><a href="#org89deb94">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org86e6c48">4. Get the error</a></li>
|
||||
<li><a href="#org6008519">5. Failing</a></li>
|
||||
<li><a href="#org61d9b86">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orga0a6635">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org3d902b0">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org984e61b" class="outline-2">
|
||||
<h2 id="org984e61b">-</h2>
|
||||
<div class="outline-text-2" id="text-org984e61b">
|
||||
<div id="outline-container-org84cced0" class="outline-2">
|
||||
<h2 id="org84cced0">-</h2>
|
||||
<div class="outline-text-2" id="text-org84cced0">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -339,7 +339,7 @@ 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="org5972aab"><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="org9f6b039"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -356,7 +356,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgaa3edc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabccd67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -564,8 +564,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ef83e3" class="outline-2">
|
||||
<h2 id="org1ef83e3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org935dd76" class="outline-2">
|
||||
<h2 id="org935dd76"><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
|
||||
@ -583,8 +583,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org50274a4" class="outline-2">
|
||||
<h2 id="org50274a4"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb8e8383" class="outline-2">
|
||||
<h2 id="orgb8e8383"><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
|
||||
@ -607,8 +607,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc52654e" class="outline-2">
|
||||
<h2 id="orgc52654e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org89deb94" class="outline-2">
|
||||
<h2 id="org89deb94"><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>.
|
||||
@ -627,8 +627,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3dad3a" class="outline-2">
|
||||
<h2 id="orge3dad3a"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org86e6c48" class="outline-2">
|
||||
<h2 id="org86e6c48"><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
|
||||
@ -647,8 +647,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3f41285" class="outline-2">
|
||||
<h2 id="org3f41285"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org6008519" class="outline-2">
|
||||
<h2 id="org6008519"><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
|
||||
@ -685,8 +685,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org784b200" class="outline-2">
|
||||
<h2 id="org784b200"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org61d9b86" class="outline-2">
|
||||
<h2 id="org61d9b86"><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>.
|
||||
@ -698,14 +698,14 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga0a6635" class="outline-3">
|
||||
<h3 id="orga0a6635"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org3d902b0" class="outline-3">
|
||||
<h3 id="org3d902b0"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#org652a47c">1. Python</a>
|
||||
<li><a href="#orga0921d9">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org6957f08">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org62df20d">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a8b0ab">2. Fortran</a>
|
||||
<li><a href="#org306be6e">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1bcf81">2.1. Checking errors</a></li>
|
||||
<li><a href="#orge380cdc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgc5ac8ef">2.1. Checking errors</a></li>
|
||||
<li><a href="#org874a51d">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org652a47c" class="outline-2">
|
||||
<h2 id="org652a47c"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orga0921d9" class="outline-2">
|
||||
<h2 id="orga0921d9"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6957f08" class="outline-3">
|
||||
<h3 id="org6957f08"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org62df20d" class="outline-3">
|
||||
<h3 id="org62df20d"><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-org4a8b0ab" class="outline-2">
|
||||
<h2 id="org4a8b0ab"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org306be6e" class="outline-2">
|
||||
<h2 id="org306be6e"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd1bcf81" class="outline-3">
|
||||
<h3 id="orgd1bcf81"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgc5ac8ef" class="outline-3">
|
||||
<h3 id="orgc5ac8ef"><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="org49036ae"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgccb01fb"><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-orge380cdc" class="outline-3">
|
||||
<h3 id="orge380cdc"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org874a51d" class="outline-3">
|
||||
<h3 id="org874a51d"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:18 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga610174">1. Introduction</a></li>
|
||||
<li><a href="#orgd9a5fde">2. Context</a>
|
||||
<li><a href="#orgcd49c77">1. Introduction</a></li>
|
||||
<li><a href="#org943207b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga5d351f">2.1. Data structure</a></li>
|
||||
<li><a href="#orgc413cc4">2.2. Access functions</a></li>
|
||||
<li><a href="#org129d090">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgae5e612">2.4. Test</a></li>
|
||||
<li><a href="#orgb53f6c1">2.1. Data structure</a></li>
|
||||
<li><a href="#org5904a19">2.2. Access functions</a></li>
|
||||
<li><a href="#org421141c">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org01dc994">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc39d8b3">3. Computation</a>
|
||||
<li><a href="#orgca962e2">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org114e5f3">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgcfe5187">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga9d6459">3.1.1. Get</a></li>
|
||||
<li><a href="#orgbc65af3">3.1.2. Compute</a></li>
|
||||
<li><a href="#org43eb541">3.1.3. Test</a></li>
|
||||
<li><a href="#org28cde76">3.1.1. Get</a></li>
|
||||
<li><a href="#org8826679">3.1.2. Compute</a></li>
|
||||
<li><a href="#org398aac1">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5aa3fd5">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org28a3d3a">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga57e9f5">3.2.1. Get</a></li>
|
||||
<li><a href="#org6f9ebec">3.2.2. Compute</a></li>
|
||||
<li><a href="#org778031b">3.2.3. Test</a></li>
|
||||
<li><a href="#orgcd95d67">3.2.1. Get</a></li>
|
||||
<li><a href="#org950837f">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgf01f7b2">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge25a40c">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org418dfb4">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0f6ec5b">3.3.1. Get</a></li>
|
||||
<li><a href="#orgd818b6d">3.3.2. Compute</a></li>
|
||||
<li><a href="#orge002f10">3.3.3. Test</a></li>
|
||||
<li><a href="#org7a64730">3.3.1. Get</a></li>
|
||||
<li><a href="#org49b5eb4">3.3.2. Compute</a></li>
|
||||
<li><a href="#org474c6f0">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdf1484">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orge636d52">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org035cf50">3.4.1. Get</a></li>
|
||||
<li><a href="#org41ea1cf">3.4.2. Compute</a></li>
|
||||
<li><a href="#org561c812">3.4.3. Test</a></li>
|
||||
<li><a href="#org0debbaa">3.4.1. Get</a></li>
|
||||
<li><a href="#orgc41782f">3.4.2. Compute</a></li>
|
||||
<li><a href="#org81c665e">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org620641c">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orga44be3b">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org167b101">3.5.1. Get</a></li>
|
||||
<li><a href="#orgbff7e73">3.5.2. Compute</a></li>
|
||||
<li><a href="#org4d7a602">3.5.3. Test</a></li>
|
||||
<li><a href="#orgc9381f6">3.5.1. Get</a></li>
|
||||
<li><a href="#org43d5802">3.5.2. Compute</a></li>
|
||||
<li><a href="#org89be56e">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07805f9">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org8f83dff">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgd18b08b">3.6.1. Get</a></li>
|
||||
<li><a href="#org24439df">3.6.2. Compute</a></li>
|
||||
<li><a href="#org1c2d217">3.6.3. Test</a></li>
|
||||
<li><a href="#orgfea33d5">3.6.1. Get</a></li>
|
||||
<li><a href="#orgd883a2c">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgd909e79">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18f62fb">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org91d99c4">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9d3b3ca">3.7.1. Get</a></li>
|
||||
<li><a href="#org79c4723">3.7.2. Compute</a></li>
|
||||
<li><a href="#orga87b22f">3.7.3. Test</a></li>
|
||||
<li><a href="#orgd64ed6b">3.7.1. Get</a></li>
|
||||
<li><a href="#org5d41d7f">3.7.2. Compute</a></li>
|
||||
<li><a href="#org5d8cdaf">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ea980b">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org3483c78">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org564c993">3.8.1. Get</a></li>
|
||||
<li><a href="#orgd52268b">3.8.2. Compute</a></li>
|
||||
<li><a href="#org73bb9e0">3.8.3. Test</a></li>
|
||||
<li><a href="#orgb8b1da7">3.8.1. Get</a></li>
|
||||
<li><a href="#org99ae122">3.8.2. Compute</a></li>
|
||||
<li><a href="#org15cc34f">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06b0ada">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgefeb108">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0075a5c">3.9.1. Get</a></li>
|
||||
<li><a href="#org7586605">3.9.2. Compute</a></li>
|
||||
<li><a href="#org63982b1">3.9.3. Test</a></li>
|
||||
<li><a href="#org9e80e2f">3.9.1. Get</a></li>
|
||||
<li><a href="#org4ab5677">3.9.2. Compute</a></li>
|
||||
<li><a href="#org8a5b6fc">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e30d4a">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org49f8d7f">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5e96267">3.10.1. Get</a></li>
|
||||
<li><a href="#org7855584">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org14d6cbc">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orga645536">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgcd6781f">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgd201878">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7a398e4">3.10.7. Test</a></li>
|
||||
<li><a href="#org88587d1">3.10.1. Get</a></li>
|
||||
<li><a href="#org14702b9">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org8898b30">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org0d627f4">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8a5b36d">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orge39c47c">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org04b6caa">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f36b89">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org90b6408">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc67a685">3.11.1. Get</a></li>
|
||||
<li><a href="#orgd240d80">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orge75513b">3.11.3. Compute</a></li>
|
||||
<li><a href="#org3d7a4de">3.11.4. Test</a></li>
|
||||
<li><a href="#orgc31e35b">3.11.1. Get</a></li>
|
||||
<li><a href="#org490c187">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgd262c7a">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgb92c796">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb41712b">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgdb35148">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9bb3ba">3.12.1. Get</a></li>
|
||||
<li><a href="#org205a3aa">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgb07260e">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgdc86bc9">3.12.4. Test</a></li>
|
||||
<li><a href="#org69b7bd3">3.12.1. Get</a></li>
|
||||
<li><a href="#org740e23a">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org90266ea">3.12.3. Compute</a></li>
|
||||
<li><a href="#org9452523">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga610174" class="outline-2">
|
||||
<h2 id="orga610174"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgcd49c77" class="outline-2">
|
||||
<h2 id="orgcd49c77"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -522,14 +522,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9a5fde" class="outline-2">
|
||||
<h2 id="orgd9a5fde"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org943207b" class="outline-2">
|
||||
<h2 id="org943207b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="org80338e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72edf50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -820,8 +820,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5d351f" class="outline-3">
|
||||
<h3 id="orga5d351f"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb53f6c1" class="outline-3">
|
||||
<h3 id="orgb53f6c1"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<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_jastrow_struct</span>{
|
||||
@ -912,8 +912,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc413cc4" class="outline-3">
|
||||
<h3 id="orgc413cc4"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5904a19" class="outline-3">
|
||||
<h3 id="org5904a19"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -933,8 +933,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org129d090" class="outline-3">
|
||||
<h3 id="org129d090"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org421141c" class="outline-3">
|
||||
<h3 id="org421141c"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -959,8 +959,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae5e612" class="outline-3">
|
||||
<h3 id="orgae5e612"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org01dc994" class="outline-3">
|
||||
<h3 id="org01dc994"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1092,8 +1092,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc39d8b3" class="outline-2">
|
||||
<h2 id="orgc39d8b3"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-orgca962e2" class="outline-2">
|
||||
<h2 id="orgca962e2"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1106,8 +1106,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org114e5f3" class="outline-3">
|
||||
<h3 id="org114e5f3"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgcfe5187" class="outline-3">
|
||||
<h3 id="orgcfe5187"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1122,8 +1122,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9d6459" class="outline-4">
|
||||
<h4 id="orga9d6459"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org28cde76" class="outline-4">
|
||||
<h4 id="org28cde76"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1135,10 +1135,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc65af3" class="outline-4">
|
||||
<h4 id="orgbc65af3"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8826679" class="outline-4">
|
||||
<h4 id="org8826679"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org74d537a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc891429" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1274,8 +1274,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43eb541" class="outline-4">
|
||||
<h4 id="org43eb541"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org398aac1" class="outline-4">
|
||||
<h4 id="org398aac1"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<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>));
|
||||
@ -1326,8 +1326,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aa3fd5" class="outline-3">
|
||||
<h3 id="org5aa3fd5"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org28a3d3a" class="outline-3">
|
||||
<h3 id="org28a3d3a"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1342,8 +1342,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga57e9f5" class="outline-4">
|
||||
<h4 id="orga57e9f5"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcd95d67" class="outline-4">
|
||||
<h4 id="orgcd95d67"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1355,10 +1355,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f9ebec" class="outline-4">
|
||||
<h4 id="org6f9ebec"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org950837f" class="outline-4">
|
||||
<h4 id="org950837f"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgd8227c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa108bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1585,8 +1585,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org778031b" class="outline-4">
|
||||
<h4 id="org778031b"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf01f7b2" class="outline-4">
|
||||
<h4 id="orgf01f7b2"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1604,8 +1604,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge25a40c" class="outline-3">
|
||||
<h3 id="orge25a40c"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org418dfb4" class="outline-3">
|
||||
<h3 id="org418dfb4"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1620,8 +1620,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0f6ec5b" class="outline-4">
|
||||
<h4 id="org0f6ec5b"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7a64730" class="outline-4">
|
||||
<h4 id="org7a64730"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1633,10 +1633,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd818b6d" class="outline-4">
|
||||
<h4 id="orgd818b6d"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org49b5eb4" class="outline-4">
|
||||
<h4 id="org49b5eb4"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orge313f00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f7d245" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1998,8 +1998,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orge002f10" class="outline-4">
|
||||
<h4 id="orge002f10"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org474c6f0" class="outline-4">
|
||||
<h4 id="org474c6f0"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2020,8 +2020,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdf1484" class="outline-3">
|
||||
<h3 id="orgbdf1484"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orge636d52" class="outline-3">
|
||||
<h3 id="orge636d52"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -2036,8 +2036,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org035cf50" class="outline-4">
|
||||
<h4 id="org035cf50"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0debbaa" class="outline-4">
|
||||
<h4 id="org0debbaa"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2049,10 +2049,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41ea1cf" class="outline-4">
|
||||
<h4 id="org41ea1cf"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc41782f" class="outline-4">
|
||||
<h4 id="orgc41782f"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgdc52b4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb93092e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2305,8 +2305,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org561c812" class="outline-4">
|
||||
<h4 id="org561c812"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org81c665e" class="outline-4">
|
||||
<h4 id="org81c665e"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2324,8 +2324,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org620641c" class="outline-3">
|
||||
<h3 id="org620641c"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orga44be3b" class="outline-3">
|
||||
<h3 id="orga44be3b"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2338,8 +2338,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org167b101" class="outline-4">
|
||||
<h4 id="org167b101"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9381f6" class="outline-4">
|
||||
<h4 id="orgc9381f6"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2351,10 +2351,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbff7e73" class="outline-4">
|
||||
<h4 id="orgbff7e73"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org43d5802" class="outline-4">
|
||||
<h4 id="org43d5802"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org8533fc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b2243b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2559,8 +2559,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d7a602" class="outline-4">
|
||||
<h4 id="org4d7a602"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org89be56e" class="outline-4">
|
||||
<h4 id="org89be56e"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2582,8 +2582,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07805f9" class="outline-3">
|
||||
<h3 id="org07805f9"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org8f83dff" class="outline-3">
|
||||
<h3 id="org8f83dff"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2601,8 +2601,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd18b08b" class="outline-4">
|
||||
<h4 id="orgd18b08b"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgfea33d5" class="outline-4">
|
||||
<h4 id="orgfea33d5"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2614,10 +2614,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24439df" class="outline-4">
|
||||
<h4 id="org24439df"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd883a2c" class="outline-4">
|
||||
<h4 id="orgd883a2c"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org0dc78b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29349f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2946,8 +2946,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1c2d217" class="outline-4">
|
||||
<h4 id="org1c2d217"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgd909e79" class="outline-4">
|
||||
<h4 id="orgd909e79"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<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>));
|
||||
@ -2969,8 +2969,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18f62fb" class="outline-3">
|
||||
<h3 id="org18f62fb"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org91d99c4" class="outline-3">
|
||||
<h3 id="org91d99c4"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2985,8 +2985,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9d3b3ca" class="outline-4">
|
||||
<h4 id="org9d3b3ca"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgd64ed6b" class="outline-4">
|
||||
<h4 id="orgd64ed6b"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2998,10 +2998,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79c4723" class="outline-4">
|
||||
<h4 id="org79c4723"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org5d41d7f" class="outline-4">
|
||||
<h4 id="org5d41d7f"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgbf13e0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org207ff5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3179,8 +3179,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga87b22f" class="outline-4">
|
||||
<h4 id="orga87b22f"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org5d8cdaf" class="outline-4">
|
||||
<h4 id="org5d8cdaf"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3202,8 +3202,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ea980b" class="outline-3">
|
||||
<h3 id="org2ea980b"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org3483c78" class="outline-3">
|
||||
<h3 id="org3483c78"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -3221,8 +3221,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org564c993" class="outline-4">
|
||||
<h4 id="org564c993"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgb8b1da7" class="outline-4">
|
||||
<h4 id="orgb8b1da7"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3234,10 +3234,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd52268b" class="outline-4">
|
||||
<h4 id="orgd52268b"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org99ae122" class="outline-4">
|
||||
<h4 id="org99ae122"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgd4c51f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ef65eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3454,8 +3454,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73bb9e0" class="outline-4">
|
||||
<h4 id="org73bb9e0"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org15cc34f" class="outline-4">
|
||||
<h4 id="org15cc34f"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<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>));
|
||||
@ -3477,8 +3477,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06b0ada" class="outline-3">
|
||||
<h3 id="org06b0ada"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgefeb108" class="outline-3">
|
||||
<h3 id="orgefeb108"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3487,8 +3487,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0075a5c" class="outline-4">
|
||||
<h4 id="org0075a5c"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org9e80e2f" class="outline-4">
|
||||
<h4 id="org9e80e2f"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3500,10 +3500,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7586605" class="outline-4">
|
||||
<h4 id="org7586605"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org4ab5677" class="outline-4">
|
||||
<h4 id="org4ab5677"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orgae59f3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d9d8f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3703,8 +3703,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63982b1" class="outline-4">
|
||||
<h4 id="org63982b1"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org8a5b6fc" class="outline-4">
|
||||
<h4 id="org8a5b6fc"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<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>));
|
||||
@ -3727,8 +3727,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e30d4a" class="outline-3">
|
||||
<h3 id="org9e30d4a"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org49f8d7f" class="outline-3">
|
||||
<h3 id="org49f8d7f"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3737,8 +3737,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e96267" class="outline-4">
|
||||
<h4 id="org5e96267"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org88587d1" class="outline-4">
|
||||
<h4 id="org88587d1"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3751,10 +3751,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7855584" class="outline-4">
|
||||
<h4 id="org7855584"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org14702b9" class="outline-4">
|
||||
<h4 id="org14702b9"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="orgaf7f612" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86b0950" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3882,10 +3882,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14d6cbc" class="outline-4">
|
||||
<h4 id="org14d6cbc"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org8898b30" class="outline-4">
|
||||
<h4 id="org8898b30"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org4b062be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org957f931" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4090,10 +4090,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orga645536" class="outline-4">
|
||||
<h4 id="orga645536"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org0d627f4" class="outline-4">
|
||||
<h4 id="org0d627f4"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="org5c9bcc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d271ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4249,10 +4249,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd6781f" class="outline-4">
|
||||
<h4 id="orgcd6781f"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org8a5b36d" class="outline-4">
|
||||
<h4 id="org8a5b36d"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="org7368a06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge34b41a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4435,10 +4435,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd201878" class="outline-4">
|
||||
<h4 id="orgd201878"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orge39c47c" class="outline-4">
|
||||
<h4 id="orge39c47c"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org997a00a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org830c01e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4611,8 +4611,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a398e4" class="outline-4">
|
||||
<h4 id="org7a398e4"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org04b6caa" class="outline-4">
|
||||
<h4 id="org04b6caa"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<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>));
|
||||
@ -4634,8 +4634,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f36b89" class="outline-3">
|
||||
<h3 id="org1f36b89"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org90b6408" class="outline-3">
|
||||
<h3 id="org90b6408"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4647,8 +4647,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc67a685" class="outline-4">
|
||||
<h4 id="orgc67a685"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgc31e35b" class="outline-4">
|
||||
<h4 id="orgc31e35b"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4660,10 +4660,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd240d80" class="outline-4">
|
||||
<h4 id="orgd240d80"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org490c187" class="outline-4">
|
||||
<h4 id="org490c187"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgeb3e1a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6c3eba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4844,10 +4844,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge75513b" class="outline-4">
|
||||
<h4 id="orge75513b"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd262c7a" class="outline-4">
|
||||
<h4 id="orgd262c7a"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org6da28e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c16c27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5021,8 +5021,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d7a4de" class="outline-4">
|
||||
<h4 id="org3d7a4de"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-orgb92c796" class="outline-4">
|
||||
<h4 id="orgb92c796"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5038,8 +5038,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb41712b" class="outline-3">
|
||||
<h3 id="orgb41712b"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgdb35148" class="outline-3">
|
||||
<h3 id="orgdb35148"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -5051,8 +5051,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9bb3ba" class="outline-4">
|
||||
<h4 id="orgc9bb3ba"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org69b7bd3" class="outline-4">
|
||||
<h4 id="org69b7bd3"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -5064,10 +5064,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org205a3aa" class="outline-4">
|
||||
<h4 id="org205a3aa"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org740e23a" class="outline-4">
|
||||
<h4 id="org740e23a"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org6ade57c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0bfd50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5281,10 +5281,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb07260e" class="outline-4">
|
||||
<h4 id="orgb07260e"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org90266ea" class="outline-4">
|
||||
<h4 id="org90266ea"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orgddd3ddb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49ad299" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5492,8 +5492,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc86bc9" class="outline-4">
|
||||
<h4 id="orgdc86bc9"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org9452523" class="outline-4">
|
||||
<h4 id="org9452523"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5512,7 +5512,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-18 Thu 14:18</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgb6b4ab9">1. Context</a>
|
||||
<li><a href="#orgd2fc24b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd09f88">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf580632">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39108d8">2. Computation</a>
|
||||
<li><a href="#org57ae470">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgefecdee">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgb150d43">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgba9cfb3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaac33ab">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7835f17">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org359c98e">2.1.4. Test</a></li>
|
||||
<li><a href="#org271bd9b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf5d9c72">2.1.2. Provide</a></li>
|
||||
<li><a href="#org629f084">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga24f030">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9bc22f">2.2. Potential energy</a>
|
||||
<li><a href="#org19e2eed">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd419485">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcffa67f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga7a6d98">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0865984">2.2.4. Test</a></li>
|
||||
<li><a href="#org72741b8">2.2.1. Get</a></li>
|
||||
<li><a href="#org19d6b5a">2.2.2. Provide</a></li>
|
||||
<li><a href="#org72a7812">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd0c7534">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4c6855">2.3. Local energy</a>
|
||||
<li><a href="#org8fc7421">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org17aee6d">2.3.1. Get</a></li>
|
||||
<li><a href="#org17fe544">2.3.2. Provide</a></li>
|
||||
<li><a href="#org036dda7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7a29450">2.3.4. Test</a></li>
|
||||
<li><a href="#org89b4632">2.3.1. Get</a></li>
|
||||
<li><a href="#org0529adc">2.3.2. Provide</a></li>
|
||||
<li><a href="#org95922b2">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgfbc3be1">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3aa12a">2.4. Drift vector</a>
|
||||
<li><a href="#org6c4a136">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7f29d7">2.4.1. Get</a></li>
|
||||
<li><a href="#org5900fa5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org89d1e52">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org9aa19f4">2.4.4. Test</a></li>
|
||||
<li><a href="#orga6bfa0f">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb64cbd0">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgaf9d714">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgd2029da">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-orgb6b4ab9" class="outline-2">
|
||||
<h2 id="orgb6b4ab9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd2fc24b" class="outline-2">
|
||||
<h2 id="orgd2fc24b"><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-orgbd09f88" class="outline-3">
|
||||
<h3 id="orgbd09f88"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf580632" class="outline-3">
|
||||
<h3 id="orgf580632"><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-org39108d8" class="outline-2">
|
||||
<h2 id="org39108d8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org57ae470" class="outline-2">
|
||||
<h2 id="org57ae470"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgefecdee" class="outline-3">
|
||||
<h3 id="orgefecdee"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgb150d43" class="outline-3">
|
||||
<h3 id="orgb150d43"><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-orgba9cfb3" class="outline-4">
|
||||
<h4 id="orgba9cfb3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org271bd9b" class="outline-4">
|
||||
<h4 id="org271bd9b"><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-orgaac33ab" class="outline-4">
|
||||
<h4 id="orgaac33ab"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf5d9c72" class="outline-4">
|
||||
<h4 id="orgf5d9c72"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7835f17" class="outline-4">
|
||||
<h4 id="org7835f17"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org629f084" class="outline-4">
|
||||
<h4 id="org629f084"><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="org61afd77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8454d6b" 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-org359c98e" class="outline-4">
|
||||
<h4 id="org359c98e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga24f030" class="outline-4">
|
||||
<h4 id="orga24f030"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb9bc22f" class="outline-3">
|
||||
<h3 id="orgb9bc22f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org19e2eed" class="outline-3">
|
||||
<h3 id="org19e2eed"><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-orgd419485" class="outline-4">
|
||||
<h4 id="orgd419485"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org72741b8" class="outline-4">
|
||||
<h4 id="org72741b8"><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-orgcffa67f" class="outline-4">
|
||||
<h4 id="orgcffa67f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org19d6b5a" class="outline-4">
|
||||
<h4 id="org19d6b5a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7a6d98" class="outline-4">
|
||||
<h4 id="orga7a6d98"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org72a7812" class="outline-4">
|
||||
<h4 id="org72a7812"><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="orga89a904" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37b2a70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0865984" class="outline-4">
|
||||
<h4 id="org0865984"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgd0c7534" class="outline-4">
|
||||
<h4 id="orgd0c7534"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga4c6855" class="outline-3">
|
||||
<h3 id="orga4c6855"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org8fc7421" class="outline-3">
|
||||
<h3 id="org8fc7421"><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-org17aee6d" class="outline-4">
|
||||
<h4 id="org17aee6d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org89b4632" class="outline-4">
|
||||
<h4 id="org89b4632"><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-org17fe544" class="outline-4">
|
||||
<h4 id="org17fe544"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0529adc" class="outline-4">
|
||||
<h4 id="org0529adc"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org036dda7" class="outline-4">
|
||||
<h4 id="org036dda7"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org95922b2" class="outline-4">
|
||||
<h4 id="org95922b2"><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="org4707889" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8740d1e" 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-org7a29450" class="outline-4">
|
||||
<h4 id="org7a29450"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgfbc3be1" class="outline-4">
|
||||
<h4 id="orgfbc3be1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd3aa12a" class="outline-3">
|
||||
<h3 id="orgd3aa12a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6c4a136" class="outline-3">
|
||||
<h3 id="org6c4a136"><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-orgc7f29d7" class="outline-4">
|
||||
<h4 id="orgc7f29d7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga6bfa0f" class="outline-4">
|
||||
<h4 id="orga6bfa0f"><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-org5900fa5" class="outline-4">
|
||||
<h4 id="org5900fa5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb64cbd0" class="outline-4">
|
||||
<h4 id="orgb64cbd0"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89d1e52" class="outline-4">
|
||||
<h4 id="org89d1e52"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgaf9d714" class="outline-4">
|
||||
<h4 id="orgaf9d714"><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="org873de02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0713078" 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-org9aa19f4" class="outline-4">
|
||||
<h4 id="org9aa19f4"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgd2029da" class="outline-4">
|
||||
<h4 id="orgd2029da"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgfe0a621">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7718724">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc252d6f">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org0c19880">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org3e2eb44">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org19d7cb4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7844691">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6d7e8af">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe0a621" class="outline-2">
|
||||
<h2 id="orgfe0a621"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org3e2eb44" class="outline-2">
|
||||
<h2 id="org3e2eb44"><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-org7718724" class="outline-2">
|
||||
<h2 id="org7718724"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org19d7cb4" class="outline-2">
|
||||
<h2 id="org19d7cb4"><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-orgc252d6f" class="outline-2">
|
||||
<h2 id="orgc252d6f"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7844691" class="outline-2">
|
||||
<h2 id="org7844691"><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-org0c19880" class="outline-2">
|
||||
<h2 id="org0c19880"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org6d7e8af" class="outline-2">
|
||||
<h2 id="org6d7e8af"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgbdd74fc">1. Context</a>
|
||||
<li><a href="#org22a6202">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga04a8e9">1.1. Data structure</a></li>
|
||||
<li><a href="#org5d39ef0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7bd9600">1.3. Access functions</a>
|
||||
<li><a href="#orgf54d9f9">1.1. Data structure</a></li>
|
||||
<li><a href="#org978f42c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org09e6a72">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6d9798b">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgc35fc82">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org381431f">1.4. Update</a>
|
||||
<li><a href="#org281e0a0">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgaac0b6d">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org0d87252">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a99131">2. Computation</a>
|
||||
<li><a href="#orgd8add13">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org52cac55">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org5549a2a">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org74dd4d0">2.1.1. Get</a></li>
|
||||
<li><a href="#org186b50a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org604c589">2.1.3. Compute</a></li>
|
||||
<li><a href="#org9f99224">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org1ee5151">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcc1834a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2c60be9">2.1.3. Compute</a></li>
|
||||
<li><a href="#orga9dbebb">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07f8257">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org07899c7">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga89aeec">2.2.1. Get</a></li>
|
||||
<li><a href="#org4e6515c">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc9e9a73">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4a9a367">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgc1ecafe">2.2.1. Get</a></li>
|
||||
<li><a href="#org0231e23">2.2.2. Provide</a></li>
|
||||
<li><a href="#org65b80e7">2.2.3. Compute</a></li>
|
||||
<li><a href="#org88f3d6d">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2ba18d">2.3. Test</a></li>
|
||||
<li><a href="#orge2a54c1">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdd74fc" class="outline-2">
|
||||
<h2 id="orgbdd74fc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org22a6202" class="outline-2">
|
||||
<h2 id="org22a6202"><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-orga04a8e9" class="outline-3">
|
||||
<h3 id="orga04a8e9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf54d9f9" class="outline-3">
|
||||
<h3 id="orgf54d9f9"><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-org5d39ef0" class="outline-3">
|
||||
<h3 id="org5d39ef0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org978f42c" class="outline-3">
|
||||
<h3 id="org978f42c"><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-org7bd9600" class="outline-3">
|
||||
<h3 id="org7bd9600"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org09e6a72" class="outline-3">
|
||||
<h3 id="org09e6a72"><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-org6d9798b" class="outline-4">
|
||||
<h4 id="org6d9798b"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgc35fc82" class="outline-4">
|
||||
<h4 id="orgc35fc82"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org381431f" class="outline-3">
|
||||
<h3 id="org381431f"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org281e0a0" class="outline-3">
|
||||
<h3 id="org281e0a0"><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-orgaac0b6d" class="outline-4">
|
||||
<h4 id="orgaac0b6d"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0d87252" class="outline-4">
|
||||
<h4 id="org0d87252"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a99131" class="outline-2">
|
||||
<h2 id="org0a99131"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd8add13" class="outline-2">
|
||||
<h2 id="orgd8add13"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org52cac55" class="outline-3">
|
||||
<h3 id="org52cac55"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org5549a2a" class="outline-3">
|
||||
<h3 id="org5549a2a"><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-org74dd4d0" class="outline-4">
|
||||
<h4 id="org74dd4d0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1ee5151" class="outline-4">
|
||||
<h4 id="org1ee5151"><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-org186b50a" class="outline-4">
|
||||
<h4 id="org186b50a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcc1834a" class="outline-4">
|
||||
<h4 id="orgcc1834a"><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-org604c589" class="outline-4">
|
||||
<h4 id="org604c589"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org2c60be9" class="outline-4">
|
||||
<h4 id="org2c60be9"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgeb186e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf35489" 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-org9f99224" class="outline-4">
|
||||
<h4 id="org9f99224"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orga9dbebb" class="outline-4">
|
||||
<h4 id="orga9dbebb"><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-org07f8257" class="outline-3">
|
||||
<h3 id="org07f8257"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org07899c7" class="outline-3">
|
||||
<h3 id="org07899c7"><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-orga89aeec" class="outline-4">
|
||||
<h4 id="orga89aeec"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc1ecafe" class="outline-4">
|
||||
<h4 id="orgc1ecafe"><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-org4e6515c" class="outline-4">
|
||||
<h4 id="org4e6515c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0231e23" class="outline-4">
|
||||
<h4 id="org0231e23"><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-orgc9e9a73" class="outline-4">
|
||||
<h4 id="orgc9e9a73"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org65b80e7" class="outline-4">
|
||||
<h4 id="org65b80e7"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8d70462" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org755db09" 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-org4a9a367" class="outline-4">
|
||||
<h4 id="org4a9a367"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org88f3d6d" class="outline-4">
|
||||
<h4 id="org88f3d6d"><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-orge2ba18d" class="outline-3">
|
||||
<h3 id="orge2ba18d"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orge2a54c1" class="outline-3">
|
||||
<h3 id="orge2a54c1"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:18 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7598933">1. Context</a>
|
||||
<li><a href="#org5fbccf2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge36691a">1.1. Data structure</a></li>
|
||||
<li><a href="#org44f2707">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdc3a4bc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga5d1679">1.4. Test</a></li>
|
||||
<li><a href="#orgd4c43ca">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd0259d0">1.2. Access functions</a></li>
|
||||
<li><a href="#orga98c082">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org28d2653">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71bf25a">2. Computation</a>
|
||||
<li><a href="#orgbe5494a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org69edf1e">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgaf8f725">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3fca08d">2.1.1. Get</a></li>
|
||||
<li><a href="#org45ed4c1">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcda4ea7">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdae94b5">2.1.1. Get</a></li>
|
||||
<li><a href="#org6428781">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdb8f2f7">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc335642">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgda2a83f">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org38731bb">2.2.1. Get</a></li>
|
||||
<li><a href="#org77938b7">2.2.2. Compute</a></li>
|
||||
<li><a href="#org37399c1">2.2.3. Test</a></li>
|
||||
<li><a href="#org9add8f8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc8c510d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge13547e">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec833c8">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgbe203fe">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0e0e861">2.3.1. Get</a></li>
|
||||
<li><a href="#org052a76a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4e066f0">2.3.3. Test</a></li>
|
||||
<li><a href="#org333e0c7">2.3.1. Get</a></li>
|
||||
<li><a href="#org8a418b5">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6b053b6">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7598933" class="outline-2">
|
||||
<h2 id="org7598933"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5fbccf2" class="outline-2">
|
||||
<h2 id="org5fbccf2"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge36691a" class="outline-3">
|
||||
<h3 id="orge36691a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd4c43ca" class="outline-3">
|
||||
<h3 id="orgd4c43ca"><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> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44f2707" class="outline-3">
|
||||
<h3 id="org44f2707"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd0259d0" class="outline-3">
|
||||
<h3 id="orgd0259d0"><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
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc3a4bc" class="outline-3">
|
||||
<h3 id="orgdc3a4bc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga98c082" class="outline-3">
|
||||
<h3 id="orga98c082"><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
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5d1679" class="outline-3">
|
||||
<h3 id="orga5d1679"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org28d2653" class="outline-3">
|
||||
<h3 id="org28d2653"><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;
|
||||
@ -702,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71bf25a" class="outline-2">
|
||||
<h2 id="org71bf25a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbe5494a" class="outline-2">
|
||||
<h2 id="orgbe5494a"><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
|
||||
@ -716,12 +716,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69edf1e" class="outline-3">
|
||||
<h3 id="org69edf1e"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgaf8f725" class="outline-3">
|
||||
<h3 id="orgaf8f725"><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-org3fca08d" class="outline-4">
|
||||
<h4 id="org3fca08d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdae94b5" class="outline-4">
|
||||
<h4 id="orgdae94b5"><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>
|
||||
@ -733,10 +733,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45ed4c1" class="outline-4">
|
||||
<h4 id="org45ed4c1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6428781" class="outline-4">
|
||||
<h4 id="org6428781"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc64efc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org025e8e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcda4ea7" class="outline-4">
|
||||
<h4 id="orgcda4ea7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdb8f2f7" class="outline-4">
|
||||
<h4 id="orgdb8f2f7"><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>*/
|
||||
@ -834,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc335642" class="outline-3">
|
||||
<h3 id="orgc335642"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgda2a83f" class="outline-3">
|
||||
<h3 id="orgda2a83f"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org38731bb" class="outline-4">
|
||||
<h4 id="org38731bb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9add8f8" class="outline-4">
|
||||
<h4 id="org9add8f8"><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>
|
||||
@ -851,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77938b7" class="outline-4">
|
||||
<h4 id="org77938b7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc8c510d" class="outline-4">
|
||||
<h4 id="orgc8c510d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5196208" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd579d01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -933,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37399c1" class="outline-4">
|
||||
<h4 id="org37399c1"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge13547e" class="outline-4">
|
||||
<h4 id="orge13547e"><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>*/
|
||||
@ -954,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec833c8" class="outline-3">
|
||||
<h3 id="orgec833c8"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgbe203fe" class="outline-3">
|
||||
<h3 id="orgbe203fe"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -964,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e0e861" class="outline-4">
|
||||
<h4 id="org0e0e861"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org333e0c7" class="outline-4">
|
||||
<h4 id="org333e0c7"><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_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>);
|
||||
@ -974,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org052a76a" class="outline-4">
|
||||
<h4 id="org052a76a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org8a418b5" class="outline-4">
|
||||
<h4 id="org8a418b5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org76a8b13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f82a4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1067,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e066f0" class="outline-4">
|
||||
<h4 id="org4e066f0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org6b053b6" class="outline-4">
|
||||
<h4 id="org6b053b6"><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">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-18 Thu 14:18</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#org9c38ca8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org98a3fc7">2. Precision</a></li>
|
||||
<li><a href="#orgdd9b9d9">3. Range</a></li>
|
||||
<li><a href="#org8ada2eb">4. Helper functions</a></li>
|
||||
<li><a href="#org5927456">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org751aa40">2. Precision</a></li>
|
||||
<li><a href="#org3eeba28">3. Range</a></li>
|
||||
<li><a href="#org50c615b">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c38ca8" class="outline-2">
|
||||
<h2 id="org9c38ca8"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org5927456" class="outline-2">
|
||||
<h2 id="org5927456"><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="org79da294" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge442f29" 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-org98a3fc7" class="outline-2">
|
||||
<h2 id="org98a3fc7"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org751aa40" class="outline-2">
|
||||
<h2 id="org751aa40"><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-orgdd9b9d9" class="outline-2">
|
||||
<h2 id="orgdd9b9d9"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org3eeba28" class="outline-2">
|
||||
<h2 id="org3eeba28"><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-org8ada2eb" class="outline-2">
|
||||
<h2 id="org8ada2eb"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org50c615b" class="outline-2">
|
||||
<h2 id="org50c615b"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgd9f88c5">1. Context</a>
|
||||
<li><a href="#org9e466fd">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org862c081">1.1. Data structure</a></li>
|
||||
<li><a href="#org6c55691">1.2. Access functions</a>
|
||||
<li><a href="#orgab40757">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf220e59">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc090287">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org50662f7">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgdd4051e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org8d21727">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3de5b0b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7fe14b4">1.4. Test</a></li>
|
||||
<li><a href="#orgae16aed">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org70d847d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9f88c5" class="outline-2">
|
||||
<h2 id="orgd9f88c5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9e466fd" class="outline-2">
|
||||
<h2 id="org9e466fd"><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-org862c081" class="outline-3">
|
||||
<h3 id="org862c081"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgab40757" class="outline-3">
|
||||
<h3 id="orgab40757"><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-org6c55691" class="outline-3">
|
||||
<h3 id="org6c55691"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf220e59" class="outline-3">
|
||||
<h3 id="orgf220e59"><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-orgc090287" class="outline-4">
|
||||
<h4 id="orgc090287"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgdd4051e" class="outline-4">
|
||||
<h4 id="orgdd4051e"><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-org50662f7" class="outline-4">
|
||||
<h4 id="org50662f7"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org8d21727" class="outline-4">
|
||||
<h4 id="org8d21727"><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-org3de5b0b" class="outline-3">
|
||||
<h3 id="org3de5b0b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgae16aed" class="outline-3">
|
||||
<h3 id="orgae16aed"><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-org7fe14b4" class="outline-3">
|
||||
<h3 id="org7fe14b4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org70d847d" class="outline-3">
|
||||
<h3 id="org70d847d"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgba2f639">1. Headers</a></li>
|
||||
<li><a href="#orgeb773dc">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgf13353a">1. Headers</a></li>
|
||||
<li><a href="#org6456454">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org9f194f6">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org941bf6b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcdbab89">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6d6e247">2.1.2. C header</a></li>
|
||||
<li><a href="#org703a175">2.1.3. C source</a></li>
|
||||
<li><a href="#orgda9724c">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge570a12">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org64b377b">2.1.2. C header</a></li>
|
||||
<li><a href="#org7f88967">2.1.3. C source</a></li>
|
||||
<li><a href="#org1c50f9a">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5662bee">3. Woodbury 2x2</a>
|
||||
<li><a href="#org6b774ca">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org1504f67">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org47d28d5">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgebf531e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org644a7d7">3.1.2. C header</a></li>
|
||||
<li><a href="#org1a00497">3.1.3. C source</a></li>
|
||||
<li><a href="#org1d77809">3.1.4. Performance</a></li>
|
||||
<li><a href="#orge443746">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3312c13">3.1.2. C header</a></li>
|
||||
<li><a href="#orgce0e8b9">3.1.3. C source</a></li>
|
||||
<li><a href="#orgc09afd0">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37533d4">4. Woodbury 3x3</a>
|
||||
<li><a href="#org386f4aa">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgd81351e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org9c68cde">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org97a19f9">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc0a7560">4.1.2. C header</a></li>
|
||||
<li><a href="#orgbb4be3c">4.1.3. C source</a></li>
|
||||
<li><a href="#org9e4ffdb">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org00c4a16">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org3a32dc8">4.1.2. C header</a></li>
|
||||
<li><a href="#orga52cb7d">4.1.3. C source</a></li>
|
||||
<li><a href="#org4433429">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde1b9e5">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgfedd6b2">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org0c56921">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgb1c9f38">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4d9010b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org4c86549">5.1.2. C header</a></li>
|
||||
<li><a href="#org8db70a4">5.1.3. C source</a></li>
|
||||
<li><a href="#org98daf8f">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge8e8c08">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org2f0c903">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfa8c291">5.1.3. C source</a></li>
|
||||
<li><a href="#org9d51aa5">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5685227">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org9d1ed2f">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb8c654">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgd845b05">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfbc57d6">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgef29256">6.1.2. C header</a></li>
|
||||
<li><a href="#org50234d0">6.1.3. C source</a></li>
|
||||
<li><a href="#org196c73a">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org8987217">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb0766ee">6.1.2. C header</a></li>
|
||||
<li><a href="#orge8fc7b2">6.1.3. C source</a></li>
|
||||
<li><a href="#org3d79400">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39938e8">7. Helper Functions</a>
|
||||
<li><a href="#orgc822638">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org03a2320">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org731ebe6">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0bcddf2">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org33b0108">7.1.2. C header</a></li>
|
||||
<li><a href="#org7db0477">7.1.3. C source</a></li>
|
||||
<li><a href="#org3b420b0">7.1.4. Performance</a></li>
|
||||
<li><a href="#org7f3a6ac">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd2e39cd">7.1.2. C header</a></li>
|
||||
<li><a href="#orga734b56">7.1.3. C source</a></li>
|
||||
<li><a href="#org01fddd7">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f63d92">8. End of files</a></li>
|
||||
<li><a href="#orgdaa64ac">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba2f639" class="outline-2">
|
||||
<h2 id="orgba2f639"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgf13353a" class="outline-2">
|
||||
<h2 id="orgf13353a"><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-orgeb773dc" class="outline-2">
|
||||
<h2 id="orgeb773dc"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org6456454" class="outline-2">
|
||||
<h2 id="org6456454"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9f194f6" class="outline-3">
|
||||
<h3 id="org9f194f6"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org941bf6b" class="outline-3">
|
||||
<h3 id="org941bf6b"><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="orgfefb1dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org59b689f" 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-orgcdbab89" class="outline-4">
|
||||
<h4 id="orgcdbab89"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge570a12" class="outline-4">
|
||||
<h4 id="orge570a12"><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-org6d6e247" class="outline-4">
|
||||
<h4 id="org6d6e247"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org64b377b" class="outline-4">
|
||||
<h4 id="org64b377b"><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-org703a175" class="outline-4">
|
||||
<h4 id="org703a175"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7f88967" class="outline-4">
|
||||
<h4 id="org7f88967"><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-orgda9724c" class="outline-4">
|
||||
<h4 id="orgda9724c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1c50f9a" class="outline-4">
|
||||
<h4 id="org1c50f9a"><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-org5662bee" class="outline-2">
|
||||
<h2 id="org5662bee"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org6b774ca" class="outline-2">
|
||||
<h2 id="org6b774ca"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1504f67" class="outline-3">
|
||||
<h3 id="org1504f67"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org47d28d5" class="outline-3">
|
||||
<h3 id="org47d28d5"><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="orgb34825b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd85e3ee" 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-orgebf531e" class="outline-4">
|
||||
<h4 id="orgebf531e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge443746" class="outline-4">
|
||||
<h4 id="orge443746"><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-org644a7d7" class="outline-4">
|
||||
<h4 id="org644a7d7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3312c13" class="outline-4">
|
||||
<h4 id="org3312c13"><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-org1a00497" class="outline-4">
|
||||
<h4 id="org1a00497"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgce0e8b9" class="outline-4">
|
||||
<h4 id="orgce0e8b9"><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-org1d77809" class="outline-4">
|
||||
<h4 id="org1d77809"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc09afd0" class="outline-4">
|
||||
<h4 id="orgc09afd0"><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-org37533d4" class="outline-2">
|
||||
<h2 id="org37533d4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org386f4aa" class="outline-2">
|
||||
<h2 id="org386f4aa"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd81351e" class="outline-3">
|
||||
<h3 id="orgd81351e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org9c68cde" class="outline-3">
|
||||
<h3 id="org9c68cde"><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="org4a30a08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3864aae" 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-org97a19f9" class="outline-4">
|
||||
<h4 id="org97a19f9"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org00c4a16" class="outline-4">
|
||||
<h4 id="org00c4a16"><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-orgc0a7560" class="outline-4">
|
||||
<h4 id="orgc0a7560"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3a32dc8" class="outline-4">
|
||||
<h4 id="org3a32dc8"><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-orgbb4be3c" class="outline-4">
|
||||
<h4 id="orgbb4be3c"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga52cb7d" class="outline-4">
|
||||
<h4 id="orga52cb7d"><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-org9e4ffdb" class="outline-4">
|
||||
<h4 id="org9e4ffdb"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4433429" class="outline-4">
|
||||
<h4 id="org4433429"><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-orgde1b9e5" class="outline-2">
|
||||
<h2 id="orgde1b9e5"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgfedd6b2" class="outline-2">
|
||||
<h2 id="orgfedd6b2"><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-org0c56921" class="outline-3">
|
||||
<h3 id="org0c56921"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgb1c9f38" class="outline-3">
|
||||
<h3 id="orgb1c9f38"><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="orgfc8941d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga11000d" 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-org4d9010b" class="outline-4">
|
||||
<h4 id="org4d9010b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge8e8c08" class="outline-4">
|
||||
<h4 id="orge8e8c08"><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-org4c86549" class="outline-4">
|
||||
<h4 id="org4c86549"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2f0c903" class="outline-4">
|
||||
<h4 id="org2f0c903"><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-org8db70a4" class="outline-4">
|
||||
<h4 id="org8db70a4"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfa8c291" class="outline-4">
|
||||
<h4 id="orgfa8c291"><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-org98daf8f" class="outline-4">
|
||||
<h4 id="org98daf8f"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org9d51aa5" class="outline-4">
|
||||
<h4 id="org9d51aa5"><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-org5685227" class="outline-2">
|
||||
<h2 id="org5685227"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org9d1ed2f" class="outline-2">
|
||||
<h2 id="org9d1ed2f"><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-orgdb8c654" class="outline-3">
|
||||
<h3 id="orgdb8c654"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgd845b05" class="outline-3">
|
||||
<h3 id="orgd845b05"><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="org132d0d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11763af" 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-orgfbc57d6" class="outline-4">
|
||||
<h4 id="orgfbc57d6"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8987217" class="outline-4">
|
||||
<h4 id="org8987217"><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-orgef29256" class="outline-4">
|
||||
<h4 id="orgef29256"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb0766ee" class="outline-4">
|
||||
<h4 id="orgb0766ee"><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-org50234d0" class="outline-4">
|
||||
<h4 id="org50234d0"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge8fc7b2" class="outline-4">
|
||||
<h4 id="orge8fc7b2"><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-org196c73a" class="outline-4">
|
||||
<h4 id="org196c73a"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org3d79400" class="outline-4">
|
||||
<h4 id="org3d79400"><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-org39938e8" class="outline-2">
|
||||
<h2 id="org39938e8"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgc822638" class="outline-2">
|
||||
<h2 id="orgc822638"><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-org03a2320" class="outline-3">
|
||||
<h3 id="org03a2320"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org731ebe6" class="outline-3">
|
||||
<h3 id="org731ebe6"><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="orgbcbaa29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd11f9fd" 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-org0bcddf2" class="outline-4">
|
||||
<h4 id="org0bcddf2"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7f3a6ac" class="outline-4">
|
||||
<h4 id="org7f3a6ac"><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-org33b0108" class="outline-4">
|
||||
<h4 id="org33b0108"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd2e39cd" class="outline-4">
|
||||
<h4 id="orgd2e39cd"><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-org7db0477" class="outline-4">
|
||||
<h4 id="org7db0477"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga734b56" class="outline-4">
|
||||
<h4 id="orga734b56"><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-org3b420b0" class="outline-4">
|
||||
<h4 id="org3b420b0"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org01fddd7" class="outline-4">
|
||||
<h4 id="org01fddd7"><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-org1f63d92" class="outline-2">
|
||||
<h2 id="org1f63d92"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgdaa64ac" class="outline-2">
|
||||
<h2 id="orgdaa64ac"><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: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:18 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#org46df9da">1. CHBrClF</a>
|
||||
<li><a href="#org669d40f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orge07ade4">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8700ea4">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4c833da">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga5b054b">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgf7eafb1">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9ca11f6">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org699ec52">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org74c7f8a">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab2b4ba">2. N2</a>
|
||||
<li><a href="#org5a77599">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd63f622">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org537b811">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga344417">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org063a359">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org270c437">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org279f24d">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46df9da" class="outline-2">
|
||||
<h2 id="org46df9da"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org669d40f" class="outline-2">
|
||||
<h2 id="org669d40f"><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-orge07ade4" class="outline-3">
|
||||
<h3 id="orge07ade4"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgf7eafb1" class="outline-3">
|
||||
<h3 id="orgf7eafb1"><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-org8700ea4" class="outline-3">
|
||||
<h3 id="org8700ea4"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org9ca11f6" class="outline-3">
|
||||
<h3 id="org9ca11f6"><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-org4c833da" class="outline-3">
|
||||
<h3 id="org4c833da"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org699ec52" class="outline-3">
|
||||
<h3 id="org699ec52"><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-orga5b054b" class="outline-3">
|
||||
<h3 id="orga5b054b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org74c7f8a" class="outline-3">
|
||||
<h3 id="org74c7f8a"><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-orgab2b4ba" class="outline-2">
|
||||
<h2 id="orgab2b4ba"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org5a77599" class="outline-2">
|
||||
<h2 id="org5a77599"><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-orgd63f622" class="outline-3">
|
||||
<h3 id="orgd63f622"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org063a359" class="outline-3">
|
||||
<h3 id="org063a359"><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-org537b811" class="outline-3">
|
||||
<h3 id="org537b811"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org270c437" class="outline-3">
|
||||
<h3 id="org270c437"><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-orga344417" class="outline-3">
|
||||
<h3 id="orga344417"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org279f24d" class="outline-3">
|
||||
<h3 id="org279f24d"><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: 2022-08-18 Thu 14:18</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#org7c657b0">1. Local functions</a>
|
||||
<li><a href="#org27e2931">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb8b23e">1.1. Open file</a></li>
|
||||
<li><a href="#org671057c">1.2. Electron</a></li>
|
||||
<li><a href="#org79abe1a">1.3. Nucleus</a>
|
||||
<li><a href="#org98af290">1.1. Open file</a></li>
|
||||
<li><a href="#orge38bec4">1.2. Electron</a></li>
|
||||
<li><a href="#org2071ffd">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org49b4d12">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd466a31">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org574dd18">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org7e522d3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgda29fb2">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org252758f">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a61068">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org38f938a">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orga2a709c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org61a4a91">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org88659ad">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orged72d31">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4a7b9d6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4a3d8f6">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1fc8eec">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org16ee5dc">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgfd9fc81">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgaf634c9">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge32353c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org11c4f55">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org65e8b86">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2568864">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgb61db4d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga395dec">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org16502ce">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org176edfe">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org50eeb8c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgbc05b71">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8627781">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgdf86fc8">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org7dde624">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge8ebc3c">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2195b66">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf0ede81">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0b8c1bc">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgad902cb">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org713f0f5">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org23d4169">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org382b851">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgbba96c0">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgaca6784">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orga630063">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc786a8f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org8b9c0a0">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d60b2d">2. Read everything</a></li>
|
||||
<li><a href="#org801b562">3. Test</a>
|
||||
<li><a href="#org0ee85e1">2. Read everything</a></li>
|
||||
<li><a href="#orge197ec4">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org839b246">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5197678">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdec0e32">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgccaa485">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org0defdfd">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb4a9017">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3b976e1">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga755bae">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-org7c657b0" class="outline-2">
|
||||
<h2 id="org7c657b0"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org27e2931" class="outline-2">
|
||||
<h2 id="org27e2931"><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-orgdb8b23e" class="outline-3">
|
||||
<h3 id="orgdb8b23e"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org98af290" class="outline-3">
|
||||
<h3 id="org98af290"><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-org671057c" class="outline-3">
|
||||
<h3 id="org671057c"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orge38bec4" class="outline-3">
|
||||
<h3 id="orge38bec4"><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-org79abe1a" class="outline-3">
|
||||
<h3 id="org79abe1a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org2071ffd" class="outline-3">
|
||||
<h3 id="org2071ffd"><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-org49b4d12" class="outline-4">
|
||||
<h4 id="org49b4d12"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org7e522d3" class="outline-4">
|
||||
<h4 id="org7e522d3"><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-orgd466a31" class="outline-4">
|
||||
<h4 id="orgd466a31"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgda29fb2" class="outline-4">
|
||||
<h4 id="orgda29fb2"><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-org574dd18" class="outline-4">
|
||||
<h4 id="org574dd18"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org252758f" class="outline-4">
|
||||
<h4 id="org252758f"><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-org6a61068" class="outline-3">
|
||||
<h3 id="org6a61068"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org38f938a" class="outline-3">
|
||||
<h3 id="org38f938a"><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-orga2a709c" class="outline-4">
|
||||
<h4 id="orga2a709c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgb61db4d" class="outline-4">
|
||||
<h4 id="orgb61db4d"><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-org61a4a91" class="outline-4">
|
||||
<h4 id="org61a4a91"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orga395dec" class="outline-4">
|
||||
<h4 id="orga395dec"><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-org88659ad" class="outline-4">
|
||||
<h4 id="org88659ad"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org16502ce" class="outline-4">
|
||||
<h4 id="org16502ce"><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-orged72d31" class="outline-4">
|
||||
<h4 id="orged72d31"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org176edfe" class="outline-4">
|
||||
<h4 id="org176edfe"><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-org4a7b9d6" class="outline-4">
|
||||
<h4 id="org4a7b9d6"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org50eeb8c" class="outline-4">
|
||||
<h4 id="org50eeb8c"><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-org4a3d8f6" class="outline-4">
|
||||
<h4 id="org4a3d8f6"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgbc05b71" class="outline-4">
|
||||
<h4 id="orgbc05b71"><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-org1fc8eec" class="outline-4">
|
||||
<h4 id="org1fc8eec"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org8627781" class="outline-4">
|
||||
<h4 id="org8627781"><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-org16ee5dc" class="outline-4">
|
||||
<h4 id="org16ee5dc"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgdf86fc8" class="outline-4">
|
||||
<h4 id="orgdf86fc8"><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-orgfd9fc81" class="outline-4">
|
||||
<h4 id="orgfd9fc81"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org7dde624" class="outline-4">
|
||||
<h4 id="org7dde624"><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-orgaf634c9" class="outline-4">
|
||||
<h4 id="orgaf634c9"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orge8ebc3c" class="outline-4">
|
||||
<h4 id="orge8ebc3c"><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-orge32353c" class="outline-4">
|
||||
<h4 id="orge32353c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org2195b66" class="outline-4">
|
||||
<h4 id="org2195b66"><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-org11c4f55" class="outline-4">
|
||||
<h4 id="org11c4f55"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgf0ede81" class="outline-4">
|
||||
<h4 id="orgf0ede81"><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-org65e8b86" class="outline-4">
|
||||
<h4 id="org65e8b86"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org0b8c1bc" class="outline-4">
|
||||
<h4 id="org0b8c1bc"><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-org2568864" class="outline-4">
|
||||
<h4 id="org2568864"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgad902cb" class="outline-4">
|
||||
<h4 id="orgad902cb"><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-org713f0f5" class="outline-3">
|
||||
<h3 id="org713f0f5"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org23d4169" class="outline-3">
|
||||
<h3 id="org23d4169"><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-org382b851" class="outline-4">
|
||||
<h4 id="org382b851"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgaca6784" class="outline-4">
|
||||
<h4 id="orgaca6784"><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-orgbba96c0" class="outline-4">
|
||||
<h4 id="orgbba96c0"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orga630063" class="outline-4">
|
||||
<h4 id="orga630063"><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-orgc786a8f" class="outline-3">
|
||||
<h3 id="orgc786a8f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org8b9c0a0" class="outline-3">
|
||||
<h3 id="org8b9c0a0"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9d60b2d" class="outline-2">
|
||||
<h2 id="org9d60b2d"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0ee85e1" class="outline-2">
|
||||
<h2 id="org0ee85e1"><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>
|
||||
@ -1563,8 +1563,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org801b562" class="outline-2">
|
||||
<h2 id="org801b562"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orge197ec4" class="outline-2">
|
||||
<h2 id="orge197ec4"><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
|
||||
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org839b246" class="outline-4">
|
||||
<h4 id="org839b246"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org0defdfd" class="outline-4">
|
||||
<h4 id="org0defdfd"><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>);
|
||||
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5197678" class="outline-4">
|
||||
<h4 id="org5197678"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgb4a9017" class="outline-4">
|
||||
<h4 id="orgb4a9017"><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>);
|
||||
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdec0e32" class="outline-4">
|
||||
<h4 id="orgdec0e32"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org3b976e1" class="outline-4">
|
||||
<h4 id="org3b976e1"><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>);
|
||||
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccaa485" class="outline-4">
|
||||
<h4 id="orgccaa485"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga755bae" class="outline-4">
|
||||
<h4 id="orga755bae"><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>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</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>
|
||||
<!-- 2022-08-18 Thu 14:17 -->
|
||||
<!-- 2022-08-23 Tue 06:40 -->
|
||||
<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="#orgf2b53f2">1. Verificarlo probes</a>
|
||||
<li><a href="#orgce79f7f">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgb668ca4">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org98a7b5b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf9d2864">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc6b30e7">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org1fca7a2">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgba8b2ee">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org813dd0a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org15ab9ec">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge1ea1b8">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgad5b08c">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="#orgd7dad44">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org17e789a">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2b53f2" class="outline-2">
|
||||
<h2 id="orgf2b53f2"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgce79f7f" class="outline-2">
|
||||
<h2 id="orgce79f7f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb668ca4" class="outline-3">
|
||||
<h3 id="orgb668ca4"><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-orgba8b2ee" class="outline-3">
|
||||
<h3 id="orgba8b2ee"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98a7b5b" class="outline-3">
|
||||
<h3 id="org98a7b5b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org813dd0a" class="outline-3">
|
||||
<h3 id="org813dd0a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9d2864" class="outline-3">
|
||||
<h3 id="orgf9d2864"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org15ab9ec" class="outline-3">
|
||||
<h3 id="org15ab9ec"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b30e7" class="outline-3">
|
||||
<h3 id="orgc6b30e7"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orge1ea1b8" class="outline-3">
|
||||
<h3 id="orge1ea1b8"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fca7a2" class="outline-3">
|
||||
<h3 id="org1fca7a2"><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-orgad5b08c" class="outline-3">
|
||||
<h3 id="orgad5b08c"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7dad44" class="outline-2">
|
||||
<h2 id="orgd7dad44"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org17e789a" class="outline-2">
|
||||
<h2 id="org17e789a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-18 Thu 14:17</p>
|
||||
<p class="date">Created: 2022-08-23 Tue 06:40</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user