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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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<!-- 2022-02-25 Fri 15:41 -->
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<!-- 2022-02-27 Sun 10:19 -->
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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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@ -361,7 +361,7 @@ 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: 2022-02-25 Fri 15:41</p>
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||||
<p class="date">Created: 2022-02-27 Sun 10:19</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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<!-- 2022-02-25 Fri 15:41 -->
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||||
<!-- 2022-02-27 Sun 10:19 -->
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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="#org22f1d11">1. Installing QMCkl</a>
|
||||
<li><a href="#orgf5647fd">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org961b754">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orge58e767">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org20d624b">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgb09476d">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa0fa54">2. Using QMCkl</a></li>
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||||
<li><a href="#orgcf10b0b">3. Developing in QMCkl</a>
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||||
<li><a href="#orgdea649c">2. Using QMCkl</a></li>
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||||
<li><a href="#orgb2e0834">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org492616a">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgc54e473">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd1611ec">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgfdf1144">3.4. Coding rules</a></li>
|
||||
<li><a href="#org3872020">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgb7b1e6f">3.6. Naming conventions</a></li>
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||||
<li><a href="#org774e1c2">3.7. Application programming interface</a></li>
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<li><a href="#org2ed2a5c">3.8. Global state</a></li>
|
||||
<li><a href="#orgb48dfd7">3.9. Headers</a></li>
|
||||
<li><a href="#org5216515">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org3317a46">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1fbf135">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8aef843">3.13. Algorithms</a></li>
|
||||
<li><a href="#org23eb3ec">3.1. Literate programming</a></li>
|
||||
<li><a href="#org05aa7ba">3.2. Source code editing</a></li>
|
||||
<li><a href="#org67b0357">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgbdacf01">3.4. Coding rules</a></li>
|
||||
<li><a href="#org201909e">3.5. Design of the library</a></li>
|
||||
<li><a href="#org2d10850">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org802c5e3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orge9cd279">3.8. Global state</a></li>
|
||||
<li><a href="#org47953d0">3.9. Headers</a></li>
|
||||
<li><a href="#org3123604">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org4326ec1">3.11. High-level functions</a></li>
|
||||
<li><a href="#org765ccad">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org5f40410">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org22f1d11" class="outline-2">
|
||||
<h2 id="org22f1d11"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgf5647fd" class="outline-2">
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||||
<h2 id="orgf5647fd"><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>
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||||
|
||||
<div id="outline-container-org961b754" class="outline-3">
|
||||
<h3 id="org961b754"><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-org20d624b" class="outline-3">
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||||
<h3 id="org20d624b"><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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|
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<div id="outline-container-orge58e767" class="outline-3">
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||||
<h3 id="orge58e767"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgb09476d" class="outline-3">
|
||||
<h3 id="orgb09476d"><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-orgfa0fa54" class="outline-2">
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<h2 id="orgfa0fa54"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgdea649c" class="outline-2">
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||||
<h2 id="orgdea649c"><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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||||
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||||
<div id="outline-container-orgcf10b0b" class="outline-2">
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||||
<h2 id="orgcf10b0b"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgb2e0834" class="outline-2">
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||||
<h2 id="orgb2e0834"><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-org492616a" class="outline-3">
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||||
<h3 id="org492616a"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org23eb3ec" class="outline-3">
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||||
<h3 id="org23eb3ec"><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-orgc54e473" class="outline-3">
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<h3 id="orgc54e473"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org05aa7ba" class="outline-3">
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||||
<h3 id="org05aa7ba"><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">
|
||||
<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-orgd1611ec" class="outline-3">
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||||
<h3 id="orgd1611ec"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org67b0357" class="outline-3">
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<h3 id="org67b0357"><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-orgfdf1144" class="outline-3">
|
||||
<h3 id="orgfdf1144"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgbdacf01" class="outline-3">
|
||||
<h3 id="orgbdacf01"><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-org3872020" class="outline-3">
|
||||
<h3 id="org3872020"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org201909e" class="outline-3">
|
||||
<h3 id="org201909e"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgb7b1e6f" class="outline-3">
|
||||
<h3 id="orgb7b1e6f"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org2d10850" class="outline-3">
|
||||
<h3 id="org2d10850"><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-org774e1c2" class="outline-3">
|
||||
<h3 id="org774e1c2"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org802c5e3" class="outline-3">
|
||||
<h3 id="org802c5e3"><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">
|
||||
<p>
|
||||
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-org2ed2a5c" class="outline-3">
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||||
<h3 id="org2ed2a5c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orge9cd279" class="outline-3">
|
||||
<h3 id="orge9cd279"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<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
|
||||
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="orgc54ef9d">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org4a8fc9c">=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-orgb48dfd7" class="outline-3">
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||||
<h3 id="orgb48dfd7"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org47953d0" class="outline-3">
|
||||
<h3 id="org47953d0"><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-org5216515" class="outline-3">
|
||||
<h3 id="org5216515"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org3123604" class="outline-3">
|
||||
<h3 id="org3123604"><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="#orgc54ef9d"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org4a8fc9c"><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-org3317a46" class="outline-3">
|
||||
<h3 id="org3317a46"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org4326ec1" class="outline-3">
|
||||
<h3 id="org4326ec1"><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-org1fbf135" class="outline-3">
|
||||
<h3 id="org1fbf135"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org765ccad" class="outline-3">
|
||||
<h3 id="org765ccad"><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="#orgc54ef9d"><code>context</code></a> variable.
|
||||
specified in the <a href="#org4a8fc9c"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aef843" class="outline-3">
|
||||
<h3 id="org8aef843"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org5f40410" class="outline-3">
|
||||
<h3 id="org5f40410"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
206
qmckl_ao.html
206
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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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>
|
||||
@ -333,59 +333,63 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6415daa">1. Introduction</a></li>
|
||||
<li><a href="#org395a9ad">2. Context</a>
|
||||
<li><a href="#org6ddf4d6">1. Introduction</a></li>
|
||||
<li><a href="#org66b2b92">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4d6ed9b">2.1. Constant data</a>
|
||||
<li><a href="#org0960081">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf69aa9f">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga368caf">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org491a683">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org99d9ac9">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org13061df">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org072200a">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeed1243">2.1.2. Access functions</a>
|
||||
<li><a href="#org3aa072c">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org80761ec">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org690e332">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orge1bd3d2">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgbf88e16">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c4bf58">2.2. Computed data</a>
|
||||
<li><a href="#org99fb82b">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org45f1db8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge1adda8">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org56becb0">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8474ed2">2.2.2. HPC-specific data structures</a></li>
|
||||
<li><a href="#org35acf09">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4542f53">3. Radial part</a>
|
||||
<li><a href="#orgfc48866">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa30348">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf25677b">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1d01fc0">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org0767421">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2423ef9">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org16d80ee">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f401c4">4. Polynomial part</a>
|
||||
<li><a href="#orge0aaa83">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf97433b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb23a1ca">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org905ad5b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org50ce1b0">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb93990a">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org0610e25">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc538cd">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org959ce64">5.2. HPC version</a></li>
|
||||
<li><a href="#org32e9adb">5.3. Interfaces</a></li>
|
||||
<li><a href="#org4844d47">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgcaea397">5.2. HPC version</a></li>
|
||||
<li><a href="#org277bdf2">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<p>
|
||||
B
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org6415daa" class="outline-2">
|
||||
<h2 id="org6415daa"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6ddf4d6" class="outline-2">
|
||||
<h2 id="org6ddf4d6"><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
|
||||
@ -438,19 +442,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org395a9ad" class="outline-2">
|
||||
<h2 id="org395a9ad"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org66b2b92" class="outline-2">
|
||||
<h2 id="org66b2b92"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4d6ed9b" class="outline-3">
|
||||
<h3 id="org4d6ed9b"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org0960081" class="outline-3">
|
||||
<h3 id="org0960081"><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="orgb22f420" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9cd962" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +628,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgf8691c8"><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="orgb70e1ce"><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>,
|
||||
@ -661,7 +665,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org133596c"><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="orgb1802f1"><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>);
|
||||
|
||||
@ -699,17 +703,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf69aa9f" class="outline-4">
|
||||
<h4 id="orgf69aa9f"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga368caf" class="outline-4">
|
||||
<h4 id="orga368caf"><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="#org395a9ad">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org66b2b92">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org491a683" class="outline-5">
|
||||
<h5 id="org491a683"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org13061df" class="outline-5">
|
||||
<h5 id="org13061df"><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
|
||||
@ -833,8 +837,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99d9ac9" class="outline-5">
|
||||
<h5 id="org99d9ac9"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org072200a" class="outline-5">
|
||||
<h5 id="org072200a"><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>
|
||||
@ -1017,17 +1021,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeed1243" class="outline-4">
|
||||
<h4 id="orgeed1243"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org3aa072c" class="outline-4">
|
||||
<h4 id="org3aa072c"><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="#org395a9ad">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org66b2b92">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80761ec" class="outline-5">
|
||||
<h5 id="org80761ec"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orge1bd3d2" class="outline-5">
|
||||
<h5 id="orge1bd3d2"><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>
|
||||
@ -1149,8 +1153,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org690e332" class="outline-5">
|
||||
<h5 id="org690e332"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbf88e16" class="outline-5">
|
||||
<h5 id="orgbf88e16"><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>
|
||||
@ -1334,8 +1338,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c4bf58" class="outline-3">
|
||||
<h3 id="org8c4bf58"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org99fb82b" class="outline-3">
|
||||
<h3 id="org99fb82b"><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:
|
||||
@ -1398,9 +1402,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org45f1db8" class="outline-4">
|
||||
<h4 id="org45f1db8"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org56becb0" class="outline-4">
|
||||
<h4 id="org56becb0"><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
|
||||
@ -1414,9 +1417,40 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1adda8" class="outline-4">
|
||||
<h4 id="orge1adda8"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8474ed2" class="outline-4">
|
||||
<h4 id="org8474ed2"><span class="section-number-4">2.2.2</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:
|
||||
</p>
|
||||
<ul class="org-ul">
|
||||
<li>\(C_{psa}\) = <code>coef_per_nucleus (iprim, ishell, inucl)</code></li>
|
||||
<li>\(\gamma_{pa}\) <code>expo_per_nucleus (iprim, inucl)</code></li>
|
||||
</ul>
|
||||
|
||||
<p>
|
||||
such that the computation of the radial parts can be vectorized.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Exponents are sorted in increasing order to exit loops quickly,
|
||||
and only unique exponents are kept. This also allows to pack the
|
||||
exponents to enable vectorization of exponentials.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The computation of the radial part is made as
|
||||
\[
|
||||
R_{sa} = \sum_p C_{psa} \gamma_{pa}
|
||||
\]
|
||||
which is a matrix-vector product.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35acf09" class="outline-4">
|
||||
<h4 id="org35acf09"><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>
|
||||
<span style="color: #0000ff;">qmckl_get_ao_basis_primitive_vgl</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -1428,7 +1462,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf25677b">3.2</a>.
|
||||
See section <a href="#org2423ef9">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1475,7 @@ See section <a href="#orgf25677b">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org1d01fc0">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org16d80ee">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,7 +1489,7 @@ evaluated at the current coordinates. See section <a href="#org1d01fc0">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="#orgb93990a">5</a>.
|
||||
See section <a href="#org0610e25">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1474,12 +1508,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4542f53" class="outline-2">
|
||||
<h2 id="org4542f53"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgfc48866" class="outline-2">
|
||||
<h2 id="orgfc48866"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgaa30348" class="outline-3">
|
||||
<h3 id="orgaa30348"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org0767421" class="outline-3">
|
||||
<h3 id="org0767421"><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
|
||||
@ -1650,10 +1684,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf25677b" class="outline-3">
|
||||
<h3 id="orgf25677b"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org2423ef9" class="outline-3">
|
||||
<h3 id="org2423ef9"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org8c45d14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0b2f50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1812,10 +1846,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d01fc0" class="outline-3">
|
||||
<h3 id="org1d01fc0"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org16d80ee" class="outline-3">
|
||||
<h3 id="org16d80ee"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org22607f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd49f14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2067,8 +2101,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f401c4" class="outline-2">
|
||||
<h2 id="org9f401c4"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge0aaa83" class="outline-2">
|
||||
<h2 id="orge0aaa83"><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
|
||||
@ -2088,8 +2122,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf97433b" class="outline-3">
|
||||
<h3 id="orgf97433b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org905ad5b" class="outline-3">
|
||||
<h3 id="org905ad5b"><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>
|
||||
@ -2101,7 +2135,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orga3840c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41c61e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2239,8 +2273,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb23a1ca" class="outline-3">
|
||||
<h3 id="orgb23a1ca"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org50ce1b0" class="outline-3">
|
||||
<h3 id="org50ce1b0"><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 \(\mathbf{R}_i\)
|
||||
@ -2285,7 +2319,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orge0dd60e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4892add" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3049,15 +3083,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb93990a" class="outline-2">
|
||||
<h2 id="orgb93990a"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org0610e25" class="outline-2">
|
||||
<h2 id="org0610e25"><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-orgcc538cd" class="outline-3">
|
||||
<h3 id="orgcc538cd"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org4844d47" class="outline-3">
|
||||
<h3 id="org4844d47"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="orgda505cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8ec6b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3322,10 +3356,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org959ce64" class="outline-3">
|
||||
<h3 id="org959ce64"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-orgcaea397" class="outline-3">
|
||||
<h3 id="orgcaea397"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="org52257af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4783e9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3483,8 +3517,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32e9adb" class="outline-3">
|
||||
<h3 id="org32e9adb"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org277bdf2" class="outline-3">
|
||||
<h3 id="org277bdf2"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<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> (
|
||||
@ -3534,7 +3568,7 @@ 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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
171
qmckl_blas.html
171
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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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>
|
||||
@ -333,41 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e00bed">-</a></li>
|
||||
<li><a href="#org9fdb1b6">1. Data types</a>
|
||||
<li><a href="#org6a5e50e">-</a></li>
|
||||
<li><a href="#org0050bfc">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org1195a0b">1.1. Vector</a></li>
|
||||
<li><a href="#orga922ca3">1.2. Matrix</a></li>
|
||||
<li><a href="#orgcc956a6">1.3. Tensor</a></li>
|
||||
<li><a href="#org410aeff">1.4. Reshaping</a>
|
||||
<li><a href="#orgfe2e2b8">1.1. Vector</a></li>
|
||||
<li><a href="#orged48e54">1.2. Matrix</a></li>
|
||||
<li><a href="#org04ed91c">1.3. Tensor</a></li>
|
||||
<li><a href="#org27af45e">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orga257b65">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgbebf4c1">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb3296e0">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org51461f1">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb68290e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org22dc300">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org6f731a3">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf572246">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6361a23">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org4d9a214">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8f33ce9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org2116840">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7829b4c">1.5. Access macros</a></li>
|
||||
<li><a href="#orgeae60e3">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org5846ed7">1.5. Access macros</a></li>
|
||||
<li><a href="#org289e818">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org90626d2">1.6.1. Vector</a></li>
|
||||
<li><a href="#org81e7975">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org727c9a2">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3345d8">2. Matrix operations</a>
|
||||
<li><a href="#org03c2891">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c81029">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org7d61374">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org764ef07">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org79c8c27">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgad370be">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org7218371">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org26be7b0">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6557ebf">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb658a83">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e00bed" class="outline-2">
|
||||
<h2 id="org7e00bed">-</h2>
|
||||
<div class="outline-text-2" id="text-org7e00bed">
|
||||
<div id="outline-container-org6a5e50e" class="outline-2">
|
||||
<h2 id="org6a5e50e">-</h2>
|
||||
<div class="outline-text-2" id="text-org6a5e50e">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -381,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fdb1b6" class="outline-2">
|
||||
<h2 id="org9fdb1b6"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org0050bfc" class="outline-2">
|
||||
<h2 id="org0050bfc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1195a0b" class="outline-3">
|
||||
<h3 id="org1195a0b"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgfe2e2b8" class="outline-3">
|
||||
<h3 id="orgfe2e2b8"><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">
|
||||
|
||||
@ -440,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga922ca3" class="outline-3">
|
||||
<h3 id="orga922ca3"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orged48e54" class="outline-3">
|
||||
<h3 id="orged48e54"><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">
|
||||
|
||||
@ -501,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc956a6" class="outline-3">
|
||||
<h3 id="orgcc956a6"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org04ed91c" class="outline-3">
|
||||
<h3 id="org04ed91c"><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">
|
||||
|
||||
@ -569,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org410aeff" class="outline-3">
|
||||
<h3 id="org410aeff"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org27af45e" class="outline-3">
|
||||
<h3 id="org27af45e"><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-orga257b65" class="outline-4">
|
||||
<h4 id="orga257b65"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org6f731a3" class="outline-4">
|
||||
<h4 id="org6f731a3"><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>
|
||||
@ -594,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbebf4c1" class="outline-4">
|
||||
<h4 id="orgbebf4c1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf572246" class="outline-4">
|
||||
<h4 id="orgf572246"><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>
|
||||
@ -611,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3296e0" class="outline-4">
|
||||
<h4 id="orgb3296e0"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org6361a23" class="outline-4">
|
||||
<h4 id="org6361a23"><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>
|
||||
@ -626,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51461f1" class="outline-4">
|
||||
<h4 id="org51461f1"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org4d9a214" class="outline-4">
|
||||
<h4 id="org4d9a214"><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>
|
||||
@ -643,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb68290e" class="outline-4">
|
||||
<h4 id="orgb68290e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org8f33ce9" class="outline-4">
|
||||
<h4 id="org8f33ce9"><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>
|
||||
@ -658,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22dc300" class="outline-4">
|
||||
<h4 id="org22dc300"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org2116840" class="outline-4">
|
||||
<h4 id="org2116840"><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>
|
||||
@ -676,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7829b4c" class="outline-3">
|
||||
<h3 id="org7829b4c"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org5846ed7" class="outline-3">
|
||||
<h3 id="org5846ed7"><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
|
||||
@ -701,9 +708,47 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeae60e3" class="outline-3">
|
||||
<h3 id="orgeae60e3"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org289e818" class="outline-3">
|
||||
<h3 id="org289e818"><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-org90626d2" class="outline-4">
|
||||
<h4 id="org90626d2"><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>
|
||||
<span style="color: #0000ff;">qmckl_vector_set</span>(<span style="color: #228b22;">qmckl_vector</span> <span style="color: #a0522d;">vector</span>, <span style="color: #228b22;">double</span> <span style="color: #a0522d;">value</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81e7975" class="outline-4">
|
||||
<h4 id="org81e7975"><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>
|
||||
<span style="color: #0000ff;">qmckl_matrix_set</span>(<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">matrix</span>, <span style="color: #228b22;">double</span> <span style="color: #a0522d;">value</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org727c9a2" class="outline-4">
|
||||
<h4 id="org727c9a2"><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>
|
||||
<span style="color: #0000ff;">qmckl_tensor_set</span>(<span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">tensor</span>, <span style="color: #228b22;">double</span> <span style="color: #a0522d;">value</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03c2891" class="outline-3">
|
||||
<h3 id="org03c2891"><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>
|
||||
<span style="color: #0000ff;">qmckl_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -785,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3345d8" class="outline-2">
|
||||
<h2 id="orgf3345d8"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org2c81029" class="outline-2">
|
||||
<h2 id="org2c81029"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7d61374" class="outline-3">
|
||||
<h3 id="org7d61374"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org7218371" class="outline-3">
|
||||
<h3 id="org7218371"><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:
|
||||
@ -802,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org6565c9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8473d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -961,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org764ef07" class="outline-3">
|
||||
<h3 id="org764ef07"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org26be7b0" class="outline-3">
|
||||
<h3 id="org26be7b0"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -974,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org6b0f8df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6843b97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79c8c27" class="outline-3">
|
||||
<h3 id="org79c8c27"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6557ebf" class="outline-3">
|
||||
<h3 id="org6557ebf"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1087,7 +1132,7 @@ 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="org68f038f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e82c47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1283,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad370be" class="outline-3">
|
||||
<h3 id="orgad370be"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgb658a83" class="outline-3">
|
||||
<h3 id="orgb658a83"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1347,7 +1392,7 @@ 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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#org81b9b19">1. Context handling</a>
|
||||
<li><a href="#org6b2061c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org96fff53">1.1. Data structure</a></li>
|
||||
<li><a href="#org6e66dea">1.2. Creation</a></li>
|
||||
<li><a href="#orgae8fc83">1.3. Locking</a></li>
|
||||
<li><a href="#orgae92c5f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org303ac89">1.5. Destroy</a></li>
|
||||
<li><a href="#org85cb93a">1.1. Data structure</a></li>
|
||||
<li><a href="#org6b486ad">1.2. Creation</a></li>
|
||||
<li><a href="#org6f92294">1.3. Locking</a></li>
|
||||
<li><a href="#orgcd1f188">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf4fccb6">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81b9b19" class="outline-2">
|
||||
<h2 id="org81b9b19"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6b2061c" class="outline-2">
|
||||
<h2 id="org6b2061c"><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="orgaa9a98c"><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="org048d723"><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-org96fff53" class="outline-3">
|
||||
<h3 id="org96fff53"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org85cb93a" class="outline-3">
|
||||
<h3 id="org85cb93a"><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="#org6e66dea"><code>qmckl_context_create</code></a> <a href="#org303ac89"><code>qmckl_context_destroy</code></a> and <a href="#orgae92c5f"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org6b486ad"><code>qmckl_context_create</code></a> <a href="#orgf4fccb6"><code>qmckl_context_destroy</code></a> and <a href="#orgcd1f188"><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-org6e66dea" class="outline-3">
|
||||
<h3 id="org6e66dea"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org6b486ad" class="outline-3">
|
||||
<h3 id="org6b486ad"><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-orgae8fc83" class="outline-3">
|
||||
<h3 id="orgae8fc83"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6f92294" class="outline-3">
|
||||
<h3 id="org6f92294"><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-orgae92c5f" class="outline-3">
|
||||
<h3 id="orgae92c5f"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgcd1f188" class="outline-3">
|
||||
<h3 id="orgcd1f188"><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-org303ac89" class="outline-3">
|
||||
<h3 id="org303ac89"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf4fccb6" class="outline-3">
|
||||
<h3 id="orgf4fccb6"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orga9e7a80">1. Context</a>
|
||||
<li><a href="#orgb9fa2df">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3d02fce">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfd92353">1.2. Access functions</a></li>
|
||||
<li><a href="#org8332f8f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7139cbf">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2f3613c">1.5. Test</a></li>
|
||||
<li><a href="#org490de04">1.1. Data structure</a></li>
|
||||
<li><a href="#org50236f7">1.2. Access functions</a></li>
|
||||
<li><a href="#org9375666">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga1b5075">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3d667a0">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbcd673f">2. Computation</a>
|
||||
<li><a href="#orgbf1b30b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe40fde">2.1. Determinant matrix</a>
|
||||
<li><a href="#org925a196">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org983cba2">2.1.1. Get</a></li>
|
||||
<li><a href="#org2f6d219">2.1.2. Provide</a></li>
|
||||
<li><a href="#org46dd053">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org99ac4ae">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org50fc3b6">2.1.5. Test</a></li>
|
||||
<li><a href="#org921d269">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc0d1212">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgefd7127">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2173430">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org10ceff1">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org466c17d">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org7e01500">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4e3d576">2.2.1. Get</a></li>
|
||||
<li><a href="#org4c36b45">2.2.2. Provide</a></li>
|
||||
<li><a href="#org39f4e3b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org19eb1f2">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org38ac01c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd72d6dc">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4057652">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6cd1ecc">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-orga9e7a80" class="outline-2">
|
||||
<h2 id="orga9e7a80"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb9fa2df" class="outline-2">
|
||||
<h2 id="orgb9fa2df"><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:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d02fce" class="outline-3">
|
||||
<h3 id="org3d02fce"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org490de04" class="outline-3">
|
||||
<h3 id="org490de04"><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> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd92353" class="outline-3">
|
||||
<h3 id="orgfd92353"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org50236f7" class="outline-3">
|
||||
<h3 id="org50236f7"><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
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8332f8f" class="outline-3">
|
||||
<h3 id="org8332f8f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9375666" class="outline-3">
|
||||
<h3 id="org9375666"><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
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7139cbf" class="outline-3">
|
||||
<h3 id="org7139cbf"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orga1b5075" class="outline-3">
|
||||
<h3 id="orga1b5075"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2f3613c" class="outline-3">
|
||||
<h3 id="org2f3613c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org3d667a0" class="outline-3">
|
||||
<h3 id="org3d667a0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbcd673f" class="outline-2">
|
||||
<h2 id="orgbcd673f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbf1b30b" class="outline-2">
|
||||
<h2 id="orgbf1b30b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbe40fde" class="outline-3">
|
||||
<h3 id="orgbe40fde"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org925a196" class="outline-3">
|
||||
<h3 id="org925a196"><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-org983cba2" class="outline-4">
|
||||
<h4 id="org983cba2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org921d269" class="outline-4">
|
||||
<h4 id="org921d269"><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>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6d219" class="outline-4">
|
||||
<h4 id="org2f6d219"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc0d1212" class="outline-4">
|
||||
<h4 id="orgc0d1212"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46dd053" class="outline-4">
|
||||
<h4 id="org46dd053"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgefd7127" class="outline-4">
|
||||
<h4 id="orgefd7127"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org73fbb8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdba3fa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99ac4ae" class="outline-4">
|
||||
<h4 id="org99ac4ae"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2173430" class="outline-4">
|
||||
<h4 id="org2173430"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orga41caca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb44531" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50fc3b6" class="outline-4">
|
||||
<h4 id="org50fc3b6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org10ceff1" class="outline-4">
|
||||
<h4 id="org10ceff1"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org466c17d" class="outline-3">
|
||||
<h3 id="org466c17d"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org7e01500" class="outline-3">
|
||||
<h3 id="org7e01500"><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-org4e3d576" class="outline-4">
|
||||
<h4 id="org4e3d576"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org38ac01c" class="outline-4">
|
||||
<h4 id="org38ac01c"><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>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c36b45" class="outline-4">
|
||||
<h4 id="org4c36b45"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd72d6dc" class="outline-4">
|
||||
<h4 id="orgd72d6dc"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39f4e3b" class="outline-4">
|
||||
<h4 id="org39f4e3b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4057652" class="outline-4">
|
||||
<h4 id="org4057652"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8df2b25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf093e17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19eb1f2" class="outline-4">
|
||||
<h4 id="org19eb1f2"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org6cd1ecc" class="outline-4">
|
||||
<h4 id="org6cd1ecc"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org5b05c65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge378924" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#org3ea0f31">1. Squared distance</a>
|
||||
<li><a href="#org5e7f4c0">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1ecc6be">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org97bacab">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org724e163">1.1.1. Performance</a></li>
|
||||
<li><a href="#org94dd01c">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b5cd0b">2. Distance</a>
|
||||
<li><a href="#org6f87981">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org565ec8e">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgc34a909">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5006790">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8b9bf62">2.1.2. C header</a></li>
|
||||
<li><a href="#org6fc5922">2.1.3. Source</a></li>
|
||||
<li><a href="#org2ae4eb1">2.1.4. Performance</a></li>
|
||||
<li><a href="#org824fcb2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1dfc76b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbc901e2">2.1.3. Source</a></li>
|
||||
<li><a href="#org5c9e0ca">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9b6bf4">3. Rescaled Distance</a>
|
||||
<li><a href="#orgfa7998d">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4017f7a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org6079dad">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org953fa46">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf54cf6f">3.1.2. C header</a></li>
|
||||
<li><a href="#org1e2a92e">3.1.3. Source</a></li>
|
||||
<li><a href="#org9c4b424">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4109ed7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf176e25">3.1.2. C header</a></li>
|
||||
<li><a href="#org7c32bb0">3.1.3. Source</a></li>
|
||||
<li><a href="#org37e3631">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf932f3d">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orga22f6cd">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9e5b07a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orge9b14a3">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ea0f31" class="outline-2">
|
||||
<h2 id="org3ea0f31"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org5e7f4c0" class="outline-2">
|
||||
<h2 id="org5e7f4c0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1ecc6be" class="outline-3">
|
||||
<h3 id="org1ecc6be"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org97bacab" class="outline-3">
|
||||
<h3 id="org97bacab"><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="orgcce3583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0464da6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org724e163" class="outline-4">
|
||||
<h4 id="org724e163"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org94dd01c" class="outline-4">
|
||||
<h4 id="org94dd01c"><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-org0b5cd0b" class="outline-2">
|
||||
<h2 id="org0b5cd0b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org6f87981" class="outline-2">
|
||||
<h2 id="org6f87981"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org565ec8e" class="outline-3">
|
||||
<h3 id="org565ec8e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgc34a909" class="outline-3">
|
||||
<h3 id="orgc34a909"><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="org1c4d7b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org613efdd" 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-org5006790" class="outline-4">
|
||||
<h4 id="org5006790"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org824fcb2" class="outline-4">
|
||||
<h4 id="org824fcb2"><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-org8b9bf62" class="outline-4">
|
||||
<h4 id="org8b9bf62"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1dfc76b" class="outline-4">
|
||||
<h4 id="org1dfc76b"><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-org6fc5922" class="outline-4">
|
||||
<h4 id="org6fc5922"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbc901e2" class="outline-4">
|
||||
<h4 id="orgbc901e2"><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-org2ae4eb1" class="outline-4">
|
||||
<h4 id="org2ae4eb1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5c9e0ca" class="outline-4">
|
||||
<h4 id="org5c9e0ca"><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-orga9b6bf4" class="outline-2">
|
||||
<h2 id="orga9b6bf4"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgfa7998d" class="outline-2">
|
||||
<h2 id="orgfa7998d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4017f7a" class="outline-3">
|
||||
<h3 id="org4017f7a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org6079dad" class="outline-3">
|
||||
<h3 id="org6079dad"><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="org5c16bde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7c4c4e" 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-org953fa46" class="outline-4">
|
||||
<h4 id="org953fa46"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4109ed7" class="outline-4">
|
||||
<h4 id="org4109ed7"><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-orgf54cf6f" class="outline-4">
|
||||
<h4 id="orgf54cf6f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf176e25" class="outline-4">
|
||||
<h4 id="orgf176e25"><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-org1e2a92e" class="outline-4">
|
||||
<h4 id="org1e2a92e"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7c32bb0" class="outline-4">
|
||||
<h4 id="org7c32bb0"><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-org9c4b424" class="outline-4">
|
||||
<h4 id="org9c4b424"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org37e3631" class="outline-4">
|
||||
<h4 id="org37e3631"><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-orgf932f3d" class="outline-2">
|
||||
<h2 id="orgf932f3d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orga22f6cd" class="outline-2">
|
||||
<h2 id="orga22f6cd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9e5b07a" class="outline-3">
|
||||
<h3 id="org9e5b07a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orge9b14a3" class="outline-3">
|
||||
<h3 id="orge9b14a3"><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="orga03361f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab3d407" 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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#org3956789">1. Context</a>
|
||||
<li><a href="#org05c3a29">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf920fe1">1.1. Data structure</a></li>
|
||||
<li><a href="#org01c8cf2">1.2. Access functions</a>
|
||||
<li><a href="#org34cee10">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdd26af1">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgdac7317">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb6dfd52">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org5d665cc">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgc8f9e1b">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3476e3f">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org93c1ba0">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org1964bcd">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org48159ec">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org894cafa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org18eabf1">1.4. Test</a></li>
|
||||
<li><a href="#orgca9e234">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgeb41cb0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c13e99">2. Computation</a>
|
||||
<li><a href="#org2b3b99d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1bd7f3">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org700469d">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org77dc8fb">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcd1a34d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7ea4872">2.1.3. Test</a></li>
|
||||
<li><a href="#org53ca20c">2.1.1. Get</a></li>
|
||||
<li><a href="#org9635364">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd771a3a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc873bc6">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org8a6f2d2">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge77f88e">2.2.1. Get</a></li>
|
||||
<li><a href="#org1526313">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0932e20">2.2.3. Test</a></li>
|
||||
<li><a href="#org8d59b20">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdfbfd90">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5b78505">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1795b75">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org5551df0">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org4211c31">2.3.1. Get</a></li>
|
||||
<li><a href="#org0c28ba2">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0fe4d0c">2.3.3. Test</a></li>
|
||||
<li><a href="#orgd5e77b9">2.3.1. Get</a></li>
|
||||
<li><a href="#orgea54b31">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgcc7f246">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32e311e">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org333b2c1">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga2ea816">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd3920f6">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb396aef">2.4.3. Test</a></li>
|
||||
<li><a href="#orgc6dbef9">2.4.1. Get</a></li>
|
||||
<li><a href="#org945a81b">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0a97053">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f309ff">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgf7e7466">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge2cb7b2">2.5.1. Get</a></li>
|
||||
<li><a href="#org403cf20">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc6b178f">2.5.3. Test</a></li>
|
||||
<li><a href="#orge7534a7">2.5.1. Get</a></li>
|
||||
<li><a href="#orge487633">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb8af219">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabd5465">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgc18d809">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1b3d7ab">2.6.1. Get</a></li>
|
||||
<li><a href="#org0859506">2.6.2. Compute</a></li>
|
||||
<li><a href="#orga9eb61c">2.6.3. Test</a></li>
|
||||
<li><a href="#org87f6177">2.6.1. Get</a></li>
|
||||
<li><a href="#org667f1fd">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge60a3de">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74d343b">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org90bb437">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org2ce7684">2.7.1. Get</a></li>
|
||||
<li><a href="#org1ff6325">2.7.2. Compute</a></li>
|
||||
<li><a href="#org470a696">2.7.3. Test</a></li>
|
||||
<li><a href="#orgc9bc306">2.7.1. Get</a></li>
|
||||
<li><a href="#orgc98130a">2.7.2. Compute</a></li>
|
||||
<li><a href="#org7da0274">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3832c92">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org59ae65b">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc961822">2.8.1. Get</a></li>
|
||||
<li><a href="#org69b74fd">2.8.2. Compute</a></li>
|
||||
<li><a href="#org1c02ced">2.8.3. Test</a></li>
|
||||
<li><a href="#org1e92829">2.8.1. Get</a></li>
|
||||
<li><a href="#org4825fe0">2.8.2. Compute</a></li>
|
||||
<li><a href="#org38f86f6">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c60194">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org5754924">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3956789" class="outline-2">
|
||||
<h2 id="org3956789"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org05c3a29" class="outline-2">
|
||||
<h2 id="org05c3a29"><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:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf920fe1" class="outline-3">
|
||||
<h3 id="orgf920fe1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org34cee10" class="outline-3">
|
||||
<h3 id="org34cee10"><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_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01c8cf2" class="outline-3">
|
||||
<h3 id="org01c8cf2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgdd26af1" class="outline-3">
|
||||
<h3 id="orgdd26af1"><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
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdac7317" class="outline-4">
|
||||
<h4 id="orgdac7317"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3476e3f" class="outline-4">
|
||||
<h4 id="org3476e3f"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6dfd52" class="outline-4">
|
||||
<h4 id="orgb6dfd52"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org93c1ba0" class="outline-4">
|
||||
<h4 id="org93c1ba0"><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
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d665cc" class="outline-4">
|
||||
<h4 id="org5d665cc"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org1964bcd" class="outline-4">
|
||||
<h4 id="org1964bcd"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8f9e1b" class="outline-4">
|
||||
<h4 id="orgc8f9e1b"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org48159ec" class="outline-4">
|
||||
<h4 id="org48159ec"><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
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org894cafa" class="outline-3">
|
||||
<h3 id="org894cafa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgca9e234" class="outline-3">
|
||||
<h3 id="orgca9e234"><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
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18eabf1" class="outline-3">
|
||||
<h3 id="org18eabf1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgeb41cb0" class="outline-3">
|
||||
<h3 id="orgeb41cb0"><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>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c13e99" class="outline-2">
|
||||
<h2 id="org4c13e99"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2b3b99d" class="outline-2">
|
||||
<h2 id="org2b3b99d"><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
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1bd7f3" class="outline-3">
|
||||
<h3 id="orgb1bd7f3"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org700469d" class="outline-3">
|
||||
<h3 id="org700469d"><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-org77dc8fb" class="outline-4">
|
||||
<h4 id="org77dc8fb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org53ca20c" class="outline-4">
|
||||
<h4 id="org53ca20c"><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>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd1a34d" class="outline-4">
|
||||
<h4 id="orgcd1a34d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9635364" class="outline-4">
|
||||
<h4 id="org9635364"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org31f1fa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdfcef0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ea4872" class="outline-4">
|
||||
<h4 id="org7ea4872"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd771a3a" class="outline-4">
|
||||
<h4 id="orgd771a3a"><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>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc873bc6" class="outline-3">
|
||||
<h3 id="orgc873bc6"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org8a6f2d2" class="outline-3">
|
||||
<h3 id="org8a6f2d2"><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
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge77f88e" class="outline-4">
|
||||
<h4 id="orge77f88e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8d59b20" class="outline-4">
|
||||
<h4 id="org8d59b20"><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>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1526313" class="outline-4">
|
||||
<h4 id="org1526313"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdfbfd90" class="outline-4">
|
||||
<h4 id="orgdfbfd90"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdf6cd30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb39a52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0932e20" class="outline-4">
|
||||
<h4 id="org0932e20"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5b78505" class="outline-4">
|
||||
<h4 id="org5b78505"><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>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1795b75" class="outline-3">
|
||||
<h3 id="org1795b75"><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-org5551df0" class="outline-3">
|
||||
<h3 id="org5551df0"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4211c31" class="outline-4">
|
||||
<h4 id="org4211c31"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd5e77b9" class="outline-4">
|
||||
<h4 id="orgd5e77b9"><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>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c28ba2" class="outline-4">
|
||||
<h4 id="org0c28ba2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgea54b31" class="outline-4">
|
||||
<h4 id="orgea54b31"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3fd3362" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5457649" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe4d0c" class="outline-4">
|
||||
<h4 id="org0fe4d0c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgcc7f246" class="outline-4">
|
||||
<h4 id="orgcc7f246"><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>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32e311e" class="outline-3">
|
||||
<h3 id="org32e311e"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org333b2c1" class="outline-3">
|
||||
<h3 id="org333b2c1"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2ea816" class="outline-4">
|
||||
<h4 id="orga2ea816"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc6dbef9" class="outline-4">
|
||||
<h4 id="orgc6dbef9"><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_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3920f6" class="outline-4">
|
||||
<h4 id="orgd3920f6"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org945a81b" class="outline-4">
|
||||
<h4 id="org945a81b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgb01c618" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87a8f02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb396aef" class="outline-4">
|
||||
<h4 id="orgb396aef"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0a97053" class="outline-4">
|
||||
<h4 id="org0a97053"><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_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8f309ff" class="outline-3">
|
||||
<h3 id="org8f309ff"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgf7e7466" class="outline-3">
|
||||
<h3 id="orgf7e7466"><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-orge2cb7b2" class="outline-4">
|
||||
<h4 id="orge2cb7b2"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orge7534a7" class="outline-4">
|
||||
<h4 id="orge7534a7"><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>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org403cf20" class="outline-4">
|
||||
<h4 id="org403cf20"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orge487633" class="outline-4">
|
||||
<h4 id="orge487633"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org1c01f83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63a80e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b178f" class="outline-4">
|
||||
<h4 id="orgc6b178f"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgb8af219" class="outline-4">
|
||||
<h4 id="orgb8af219"><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">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabd5465" class="outline-3">
|
||||
<h3 id="orgabd5465"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgc18d809" class="outline-3">
|
||||
<h3 id="orgc18d809"><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
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3d7ab" class="outline-4">
|
||||
<h4 id="org1b3d7ab"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org87f6177" class="outline-4">
|
||||
<h4 id="org87f6177"><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>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0859506" class="outline-4">
|
||||
<h4 id="org0859506"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org667f1fd" class="outline-4">
|
||||
<h4 id="org667f1fd"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org9ebbc31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd451e48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9eb61c" class="outline-4">
|
||||
<h4 id="orga9eb61c"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orge60a3de" class="outline-4">
|
||||
<h4 id="orge60a3de"><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">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74d343b" class="outline-3">
|
||||
<h3 id="org74d343b"><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-org90bb437" class="outline-3">
|
||||
<h3 id="org90bb437"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ce7684" class="outline-4">
|
||||
<h4 id="org2ce7684"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9bc306" class="outline-4">
|
||||
<h4 id="orgc9bc306"><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>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ff6325" class="outline-4">
|
||||
<h4 id="org1ff6325"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc98130a" class="outline-4">
|
||||
<h4 id="orgc98130a"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org00f95b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea74a36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org470a696" class="outline-4">
|
||||
<h4 id="org470a696"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org7da0274" class="outline-4">
|
||||
<h4 id="org7da0274"><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">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3832c92" class="outline-3">
|
||||
<h3 id="org3832c92"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org59ae65b" class="outline-3">
|
||||
<h3 id="org59ae65b"><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
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc961822" class="outline-4">
|
||||
<h4 id="orgc961822"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org1e92829" class="outline-4">
|
||||
<h4 id="org1e92829"><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_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69b74fd" class="outline-4">
|
||||
<h4 id="org69b74fd"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org4825fe0" class="outline-4">
|
||||
<h4 id="org4825fe0"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org876dc31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48bcb7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c02ced" class="outline-4">
|
||||
<h4 id="org1c02ced"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org38f86f6" class="outline-4">
|
||||
<h4 id="org38f86f6"><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_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c60194" class="outline-3">
|
||||
<h3 id="org2c60194"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org5754924" class="outline-3">
|
||||
<h3 id="org5754924"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6796d89">-</a></li>
|
||||
<li><a href="#org844d566">1. Decoding errors</a></li>
|
||||
<li><a href="#orgbf3a30f">2. Data structure in context</a></li>
|
||||
<li><a href="#org9984e30">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org86ae18e">4. Get the error</a></li>
|
||||
<li><a href="#org9d2e733">5. Failing</a></li>
|
||||
<li><a href="#orgff7c93d">-</a></li>
|
||||
<li><a href="#org3a56fa0">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf87fe35">2. Data structure in context</a></li>
|
||||
<li><a href="#org13b8ee1">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1e7d045">4. Get the error</a></li>
|
||||
<li><a href="#org06b3a59">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6796d89" class="outline-2">
|
||||
<h2 id="org6796d89">-</h2>
|
||||
<div class="outline-text-2" id="text-org6796d89">
|
||||
<div id="outline-container-orgff7c93d" class="outline-2">
|
||||
<h2 id="orgff7c93d">-</h2>
|
||||
<div class="outline-text-2" id="text-orgff7c93d">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ 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="org592ea2f"><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="orga673682"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org89b3d80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b0ce94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org844d566" class="outline-2">
|
||||
<h2 id="org844d566"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org3a56fa0" class="outline-2">
|
||||
<h2 id="org3a56fa0"><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
|
||||
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbf3a30f" class="outline-2">
|
||||
<h2 id="orgbf3a30f"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgf87fe35" class="outline-2">
|
||||
<h2 id="orgf87fe35"><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
|
||||
@ -596,8 +596,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9984e30" class="outline-2">
|
||||
<h2 id="org9984e30"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org13b8ee1" class="outline-2">
|
||||
<h2 id="org13b8ee1"><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>.
|
||||
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org86ae18e" class="outline-2">
|
||||
<h2 id="org86ae18e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org1e7d045" class="outline-2">
|
||||
<h2 id="org1e7d045"><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
|
||||
@ -636,8 +636,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9d2e733" class="outline-2">
|
||||
<h2 id="org9d2e733"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org06b3a59" class="outline-2">
|
||||
<h2 id="org06b3a59"><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
|
||||
@ -676,7 +676,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orgf443ba8">1. Introduction</a></li>
|
||||
<li><a href="#org1afaef5">2. Context</a>
|
||||
<li><a href="#org1a6430c">1. Introduction</a></li>
|
||||
<li><a href="#org36e5384">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge85d85a">2.1. Data structure</a></li>
|
||||
<li><a href="#org5c75cfd">2.2. Access functions</a></li>
|
||||
<li><a href="#org1f41487">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc1165a0">2.4. Test</a></li>
|
||||
<li><a href="#org24b3a0a">2.1. Data structure</a></li>
|
||||
<li><a href="#orgae911ab">2.2. Access functions</a></li>
|
||||
<li><a href="#orge3d8c29">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org04fb16f">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d31b89">3. Computation</a>
|
||||
<li><a href="#org8e1625d">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc9d60a">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org7724a87">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0fa7683">3.1.1. Get</a></li>
|
||||
<li><a href="#orgae70615">3.1.2. Compute</a></li>
|
||||
<li><a href="#org9dd9c9a">3.1.3. Test</a></li>
|
||||
<li><a href="#orgfc28c84">3.1.1. Get</a></li>
|
||||
<li><a href="#org1bac54c">3.1.2. Compute</a></li>
|
||||
<li><a href="#org28be609">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16ed43b">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org4793837">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge7f6aef">3.2.1. Get</a></li>
|
||||
<li><a href="#orgefbeb5b">3.2.2. Compute</a></li>
|
||||
<li><a href="#orge4bd992">3.2.3. Test</a></li>
|
||||
<li><a href="#orgbac31e7">3.2.1. Get</a></li>
|
||||
<li><a href="#org61c5089">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgcfdaa84">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f65e0b">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orga3aa9a2">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9963ee">3.3.1. Get</a></li>
|
||||
<li><a href="#org7971080">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgdcd4768">3.3.3. Test</a></li>
|
||||
<li><a href="#org967bdb9">3.3.1. Get</a></li>
|
||||
<li><a href="#org6565a6f">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgba6f85d">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04c6a65">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgc074e7a">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5b10dee">3.4.1. Get</a></li>
|
||||
<li><a href="#orgf75785f">3.4.2. Compute</a></li>
|
||||
<li><a href="#org97d496e">3.4.3. Test</a></li>
|
||||
<li><a href="#org7a06995">3.4.1. Get</a></li>
|
||||
<li><a href="#org89f2bbd">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgb94dbac">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6b639c">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org9447553">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3b90ed8">3.5.1. Get</a></li>
|
||||
<li><a href="#org863eeb8">3.5.2. Compute</a></li>
|
||||
<li><a href="#org0e2aeda">3.5.3. Test</a></li>
|
||||
<li><a href="#orgb276073">3.5.1. Get</a></li>
|
||||
<li><a href="#orgfaca1d0">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgcda7363">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7eae19f">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgeb489f9">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org206073c">3.6.1. Get</a></li>
|
||||
<li><a href="#org08db4f7">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgf5daae7">3.6.3. Test</a></li>
|
||||
<li><a href="#org4700737">3.6.1. Get</a></li>
|
||||
<li><a href="#orgce0594b">3.6.2. Compute</a></li>
|
||||
<li><a href="#org7e0d94e">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c53d16">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org66c9d3e">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb744b4">3.7.1. Get</a></li>
|
||||
<li><a href="#orgfd0c132">3.7.2. Compute</a></li>
|
||||
<li><a href="#orge44d85a">3.7.3. Test</a></li>
|
||||
<li><a href="#org29f3dc3">3.7.1. Get</a></li>
|
||||
<li><a href="#org049579e">3.7.2. Compute</a></li>
|
||||
<li><a href="#org5153e31">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org211d29f">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org242a874">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org591adac">3.8.1. Get</a></li>
|
||||
<li><a href="#orgc19988b">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgf9f274a">3.8.3. Test</a></li>
|
||||
<li><a href="#orge24a5e1">3.8.1. Get</a></li>
|
||||
<li><a href="#orgd4fd14d">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgc8d9434">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48d7e88">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org606f3ef">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orga0c1129">3.9.1. Get</a></li>
|
||||
<li><a href="#org3aaac80">3.9.2. Compute</a></li>
|
||||
<li><a href="#org59d4e02">3.9.3. Test</a></li>
|
||||
<li><a href="#orga961b1f">3.9.1. Get</a></li>
|
||||
<li><a href="#orgeb59469">3.9.2. Compute</a></li>
|
||||
<li><a href="#org45d1bfd">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org973f27d">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org49b97a9">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org977a77a">3.10.1. Get</a></li>
|
||||
<li><a href="#org7e6fb74">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org1edc501">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orge00fadb">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org12e8419">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org60ab9cb">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgf042619">3.10.7. Test</a></li>
|
||||
<li><a href="#org344f71d">3.10.1. Get</a></li>
|
||||
<li><a href="#org2b4e5df">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgcbe2cff">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org8b42e03">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org1e0c185">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org67e5d3c">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org1b47350">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org222db7b">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org2ebe6cb">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9c9af54">3.11.1. Get</a></li>
|
||||
<li><a href="#org003793e">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orga44c9e7">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgad1590f">3.11.4. Test</a></li>
|
||||
<li><a href="#orgbbc7abc">3.11.1. Get</a></li>
|
||||
<li><a href="#orgb9d29ad">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org3aefa1e">3.11.3. Compute</a></li>
|
||||
<li><a href="#org00cb757">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f4f922">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgadd2520">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7a145a">3.12.1. Get</a></li>
|
||||
<li><a href="#org033511a">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgb66a8a6">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgc3658bb">3.12.4. Test</a></li>
|
||||
<li><a href="#org3db64d0">3.12.1. Get</a></li>
|
||||
<li><a href="#orgf28a35a">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgeaef64c">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgaa789c5">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-orgf443ba8" class="outline-2">
|
||||
<h2 id="orgf443ba8"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org1a6430c" class="outline-2">
|
||||
<h2 id="org1a6430c"><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
|
||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1afaef5" class="outline-2">
|
||||
<h2 id="org1afaef5"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org36e5384" class="outline-2">
|
||||
<h2 id="org36e5384"><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="org239cdbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge27f465" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge85d85a" class="outline-3">
|
||||
<h3 id="orge85d85a"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org24b3a0a" class="outline-3">
|
||||
<h3 id="org24b3a0a"><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>{
|
||||
@ -943,8 +943,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c75cfd" class="outline-3">
|
||||
<h3 id="org5c75cfd"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgae911ab" class="outline-3">
|
||||
<h3 id="orgae911ab"><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
|
||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f41487" class="outline-3">
|
||||
<h3 id="org1f41487"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge3d8c29" class="outline-3">
|
||||
<h3 id="orge3d8c29"><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
|
||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1165a0" class="outline-3">
|
||||
<h3 id="orgc1165a0"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org04fb16f" class="outline-3">
|
||||
<h3 id="org04fb16f"><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>*/
|
||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d31b89" class="outline-2">
|
||||
<h2 id="org9d31b89"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org8e1625d" class="outline-2">
|
||||
<h2 id="org8e1625d"><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
|
||||
@ -1181,8 +1181,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc9d60a" class="outline-3">
|
||||
<h3 id="orgcc9d60a"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org7724a87" class="outline-3">
|
||||
<h3 id="org7724a87"><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
|
||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fa7683" class="outline-4">
|
||||
<h4 id="org0fa7683"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc28c84" class="outline-4">
|
||||
<h4 id="orgfc28c84"><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>
|
||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae70615" class="outline-4">
|
||||
<h4 id="orgae70615"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1bac54c" class="outline-4">
|
||||
<h4 id="org1bac54c"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org3d45823" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbfa6a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9dd9c9a" class="outline-4">
|
||||
<h4 id="org9dd9c9a"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org28be609" class="outline-4">
|
||||
<h4 id="org28be609"><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>));
|
||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16ed43b" class="outline-3">
|
||||
<h3 id="org16ed43b"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org4793837" class="outline-3">
|
||||
<h3 id="org4793837"><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>
|
||||
@ -1431,8 +1431,8 @@ 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-orge7f6aef" class="outline-4">
|
||||
<h4 id="orge7f6aef"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbac31e7" class="outline-4">
|
||||
<h4 id="orgbac31e7"><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>
|
||||
@ -1444,10 +1444,10 @@ 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-orgefbeb5b" class="outline-4">
|
||||
<h4 id="orgefbeb5b"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org61c5089" class="outline-4">
|
||||
<h4 id="org61c5089"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org814b87a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc99d93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1622,8 +1622,8 @@ 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-orge4bd992" class="outline-4">
|
||||
<h4 id="orge4bd992"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgcfdaa84" class="outline-4">
|
||||
<h4 id="orgcfdaa84"><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>*/
|
||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f65e0b" class="outline-3">
|
||||
<h3 id="org3f65e0b"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orga3aa9a2" class="outline-3">
|
||||
<h3 id="orga3aa9a2"><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
|
||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc9963ee" class="outline-4">
|
||||
<h4 id="orgc9963ee"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org967bdb9" class="outline-4">
|
||||
<h4 id="org967bdb9"><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>
|
||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7971080" class="outline-4">
|
||||
<h4 id="org7971080"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org6565a6f" class="outline-4">
|
||||
<h4 id="org6565a6f"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org5aedd1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org017624f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdcd4768" class="outline-4">
|
||||
<h4 id="orgdcd4768"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgba6f85d" class="outline-4">
|
||||
<h4 id="orgba6f85d"><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>*/
|
||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04c6a65" class="outline-3">
|
||||
<h3 id="org04c6a65"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgc074e7a" class="outline-3">
|
||||
<h3 id="orgc074e7a"><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>
|
||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b10dee" class="outline-4">
|
||||
<h4 id="org5b10dee"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7a06995" class="outline-4">
|
||||
<h4 id="org7a06995"><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>
|
||||
@ -1941,10 +1941,10 @@ 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-orgf75785f" class="outline-4">
|
||||
<h4 id="orgf75785f"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org89f2bbd" class="outline-4">
|
||||
<h4 id="org89f2bbd"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgceb077d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge986216" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org97d496e" class="outline-4">
|
||||
<h4 id="org97d496e"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb94dbac" class="outline-4">
|
||||
<h4 id="orgb94dbac"><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>*/
|
||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6b639c" class="outline-3">
|
||||
<h3 id="orga6b639c"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org9447553" class="outline-3">
|
||||
<h3 id="org9447553"><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
|
||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b90ed8" class="outline-4">
|
||||
<h4 id="org3b90ed8"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgb276073" class="outline-4">
|
||||
<h4 id="orgb276073"><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>
|
||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org863eeb8" class="outline-4">
|
||||
<h4 id="org863eeb8"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfaca1d0" class="outline-4">
|
||||
<h4 id="orgfaca1d0"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org53a388e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc563fcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0e2aeda" class="outline-4">
|
||||
<h4 id="org0e2aeda"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgcda7363" class="outline-4">
|
||||
<h4 id="orgcda7363"><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>*/
|
||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7eae19f" class="outline-3">
|
||||
<h3 id="org7eae19f"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgeb489f9" class="outline-3">
|
||||
<h3 id="orgeb489f9"><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
|
||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206073c" class="outline-4">
|
||||
<h4 id="org206073c"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org4700737" class="outline-4">
|
||||
<h4 id="org4700737"><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>
|
||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08db4f7" class="outline-4">
|
||||
<h4 id="org08db4f7"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgce0594b" class="outline-4">
|
||||
<h4 id="orgce0594b"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgc897efc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4ead08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5daae7" class="outline-4">
|
||||
<h4 id="orgf5daae7"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org7e0d94e" class="outline-4">
|
||||
<h4 id="org7e0d94e"><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>));
|
||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c53d16" class="outline-3">
|
||||
<h3 id="org6c53d16"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org66c9d3e" class="outline-3">
|
||||
<h3 id="org66c9d3e"><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
|
||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeb744b4" class="outline-4">
|
||||
<h4 id="orgeb744b4"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org29f3dc3" class="outline-4">
|
||||
<h4 id="org29f3dc3"><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>
|
||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd0c132" class="outline-4">
|
||||
<h4 id="orgfd0c132"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org049579e" class="outline-4">
|
||||
<h4 id="org049579e"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org7119073" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb2ec0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge44d85a" class="outline-4">
|
||||
<h4 id="orge44d85a"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org5153e31" class="outline-4">
|
||||
<h4 id="org5153e31"><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>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org211d29f" class="outline-3">
|
||||
<h3 id="org211d29f"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org242a874" class="outline-3">
|
||||
<h3 id="org242a874"><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
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org591adac" class="outline-4">
|
||||
<h4 id="org591adac"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orge24a5e1" class="outline-4">
|
||||
<h4 id="orge24a5e1"><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>
|
||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc19988b" class="outline-4">
|
||||
<h4 id="orgc19988b"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd4fd14d" class="outline-4">
|
||||
<h4 id="orgd4fd14d"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org0a61f0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f2c338" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9f274a" class="outline-4">
|
||||
<h4 id="orgf9f274a"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgc8d9434" class="outline-4">
|
||||
<h4 id="orgc8d9434"><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>));
|
||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48d7e88" class="outline-3">
|
||||
<h3 id="org48d7e88"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org606f3ef" class="outline-3">
|
||||
<h3 id="org606f3ef"><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
|
||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga0c1129" class="outline-4">
|
||||
<h4 id="orga0c1129"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orga961b1f" class="outline-4">
|
||||
<h4 id="orga961b1f"><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>
|
||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aaac80" class="outline-4">
|
||||
<h4 id="org3aaac80"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeb59469" class="outline-4">
|
||||
<h4 id="orgeb59469"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orgba75492" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72d3e31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59d4e02" class="outline-4">
|
||||
<h4 id="org59d4e02"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org45d1bfd" class="outline-4">
|
||||
<h4 id="org45d1bfd"><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>));
|
||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org973f27d" class="outline-3">
|
||||
<h3 id="org973f27d"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org49b97a9" class="outline-3">
|
||||
<h3 id="org49b97a9"><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
|
||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org977a77a" class="outline-4">
|
||||
<h4 id="org977a77a"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org344f71d" class="outline-4">
|
||||
<h4 id="org344f71d"><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>);
|
||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e6fb74" class="outline-4">
|
||||
<h4 id="org7e6fb74"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org2b4e5df" class="outline-4">
|
||||
<h4 id="org2b4e5df"><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="orgf801881" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5945d6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1edc501" class="outline-4">
|
||||
<h4 id="org1edc501"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgcbe2cff" class="outline-4">
|
||||
<h4 id="orgcbe2cff"><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="org8276908" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f9f9e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge00fadb" class="outline-4">
|
||||
<h4 id="orge00fadb"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org8b42e03" class="outline-4">
|
||||
<h4 id="org8b42e03"><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="org8e8d48c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e823cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org12e8419" class="outline-4">
|
||||
<h4 id="org12e8419"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org1e0c185" class="outline-4">
|
||||
<h4 id="org1e0c185"><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="orgb7677b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41bfad3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org60ab9cb" class="outline-4">
|
||||
<h4 id="org60ab9cb"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org67e5d3c" class="outline-4">
|
||||
<h4 id="org67e5d3c"><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="orgb565219" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org279f39a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf042619" class="outline-4">
|
||||
<h4 id="orgf042619"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org1b47350" class="outline-4">
|
||||
<h4 id="org1b47350"><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>));
|
||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org222db7b" class="outline-3">
|
||||
<h3 id="org222db7b"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org2ebe6cb" class="outline-3">
|
||||
<h3 id="org2ebe6cb"><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>
|
||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c9af54" class="outline-4">
|
||||
<h4 id="org9c9af54"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgbbc7abc" class="outline-4">
|
||||
<h4 id="orgbbc7abc"><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>
|
||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org003793e" class="outline-4">
|
||||
<h4 id="org003793e"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgb9d29ad" class="outline-4">
|
||||
<h4 id="orgb9d29ad"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org9040c6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d5246c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga44c9e7" class="outline-4">
|
||||
<h4 id="orga44c9e7"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org3aefa1e" class="outline-4">
|
||||
<h4 id="org3aefa1e"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgb67f4fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7eb4348" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad1590f" class="outline-4">
|
||||
<h4 id="orgad1590f"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org00cb757" class="outline-4">
|
||||
<h4 id="org00cb757"><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>*/
|
||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f4f922" class="outline-3">
|
||||
<h3 id="org9f4f922"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgadd2520" class="outline-3">
|
||||
<h3 id="orgadd2520"><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>
|
||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7a145a" class="outline-4">
|
||||
<h4 id="orgd7a145a"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org3db64d0" class="outline-4">
|
||||
<h4 id="org3db64d0"><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>
|
||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org033511a" class="outline-4">
|
||||
<h4 id="org033511a"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgf28a35a" class="outline-4">
|
||||
<h4 id="orgf28a35a"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org4f7e595" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org734eac4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb66a8a6" class="outline-4">
|
||||
<h4 id="orgb66a8a6"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orgeaef64c" class="outline-4">
|
||||
<h4 id="orgeaef64c"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orgd57a619" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4d4f10a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc3658bb" class="outline-4">
|
||||
<h4 id="orgc3658bb"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orgaa789c5" class="outline-4">
|
||||
<h4 id="orgaa789c5"><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>*/
|
||||
@ -5068,7 +5068,7 @@ 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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#org760c2e5">1. Context</a>
|
||||
<li><a href="#org10611af">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf2ac7a">1.1. Data structure</a></li>
|
||||
<li><a href="#org3a6d5df">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83223c2">2. Computation</a>
|
||||
<li><a href="#org55c9ac9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdecd5e8">2.1. Kinetic energy</a>
|
||||
<li><a href="#org8189b75">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4c695dd">2.1.1. Get</a></li>
|
||||
<li><a href="#org6d0f6bb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org451aa28">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org45d4258">2.1.4. Test</a></li>
|
||||
<li><a href="#orgecdea58">2.1.1. Get</a></li>
|
||||
<li><a href="#orge9f8e7c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga1fdb5e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7c58b9f">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org968973f">2.2. Potential energy</a>
|
||||
<li><a href="#org60eb9b6">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org163a61e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeec30b6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org67143f7">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org81efd00">2.2.4. Test</a></li>
|
||||
<li><a href="#orgfd63310">2.2.1. Get</a></li>
|
||||
<li><a href="#org622fbab">2.2.2. Provide</a></li>
|
||||
<li><a href="#org93545a9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8c39196">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b36904">2.3. Local energy</a>
|
||||
<li><a href="#org127e289">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd686f2c">2.3.1. Get</a></li>
|
||||
<li><a href="#org39c02cc">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgfb54c64">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org410665a">2.3.4. Test</a></li>
|
||||
<li><a href="#orgdcfcb2f">2.3.1. Get</a></li>
|
||||
<li><a href="#org7cc29d6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org0a6549f">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org699e5da">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org861fea7">2.4. Drift vector</a>
|
||||
<li><a href="#org7c27b42">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgedec21d">2.4.1. Get</a></li>
|
||||
<li><a href="#orga3db506">2.4.2. Provide</a></li>
|
||||
<li><a href="#org1e6894b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org06cebda">2.4.4. Test</a></li>
|
||||
<li><a href="#org0039631">2.4.1. Get</a></li>
|
||||
<li><a href="#orga905706">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc4fcaf6">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orged5dcb7">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-org760c2e5" class="outline-2">
|
||||
<h2 id="org760c2e5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org10611af" class="outline-2">
|
||||
<h2 id="org10611af"><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-orgdf2ac7a" class="outline-3">
|
||||
<h3 id="orgdf2ac7a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3a6d5df" class="outline-3">
|
||||
<h3 id="org3a6d5df"><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-org83223c2" class="outline-2">
|
||||
<h2 id="org83223c2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org55c9ac9" class="outline-2">
|
||||
<h2 id="org55c9ac9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdecd5e8" class="outline-3">
|
||||
<h3 id="orgdecd5e8"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org8189b75" class="outline-3">
|
||||
<h3 id="org8189b75"><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-org4c695dd" class="outline-4">
|
||||
<h4 id="org4c695dd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgecdea58" class="outline-4">
|
||||
<h4 id="orgecdea58"><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-org6d0f6bb" class="outline-4">
|
||||
<h4 id="org6d0f6bb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge9f8e7c" class="outline-4">
|
||||
<h4 id="orge9f8e7c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org451aa28" class="outline-4">
|
||||
<h4 id="org451aa28"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga1fdb5e" class="outline-4">
|
||||
<h4 id="orga1fdb5e"><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="orgfaf6823" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48906c8" 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-org45d4258" class="outline-4">
|
||||
<h4 id="org45d4258"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7c58b9f" class="outline-4">
|
||||
<h4 id="org7c58b9f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org968973f" class="outline-3">
|
||||
<h3 id="org968973f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org60eb9b6" class="outline-3">
|
||||
<h3 id="org60eb9b6"><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-org163a61e" class="outline-4">
|
||||
<h4 id="org163a61e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfd63310" class="outline-4">
|
||||
<h4 id="orgfd63310"><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-orgeec30b6" class="outline-4">
|
||||
<h4 id="orgeec30b6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org622fbab" class="outline-4">
|
||||
<h4 id="org622fbab"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67143f7" class="outline-4">
|
||||
<h4 id="org67143f7"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org93545a9" class="outline-4">
|
||||
<h4 id="org93545a9"><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="org7620baf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1444512" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81efd00" class="outline-4">
|
||||
<h4 id="org81efd00"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org8c39196" class="outline-4">
|
||||
<h4 id="org8c39196"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0b36904" class="outline-3">
|
||||
<h3 id="org0b36904"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org127e289" class="outline-3">
|
||||
<h3 id="org127e289"><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.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd686f2c" class="outline-4">
|
||||
<h4 id="orgd686f2c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgdcfcb2f" class="outline-4">
|
||||
<h4 id="orgdcfcb2f"><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>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39c02cc" class="outline-4">
|
||||
<h4 id="org39c02cc"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org7cc29d6" class="outline-4">
|
||||
<h4 id="org7cc29d6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb54c64" class="outline-4">
|
||||
<h4 id="orgfb54c64"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org0a6549f" class="outline-4">
|
||||
<h4 id="org0a6549f"><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="org19935f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org093d8da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org410665a" class="outline-4">
|
||||
<h4 id="org410665a"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org699e5da" class="outline-4">
|
||||
<h4 id="org699e5da"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org861fea7" class="outline-3">
|
||||
<h3 id="org861fea7"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7c27b42" class="outline-3">
|
||||
<h3 id="org7c27b42"><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
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedec21d" class="outline-4">
|
||||
<h4 id="orgedec21d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0039631" class="outline-4">
|
||||
<h4 id="org0039631"><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>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3db506" class="outline-4">
|
||||
<h4 id="orga3db506"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orga905706" class="outline-4">
|
||||
<h4 id="orga905706"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e6894b" class="outline-4">
|
||||
<h4 id="org1e6894b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgc4fcaf6" class="outline-4">
|
||||
<h4 id="orgc4fcaf6"><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="orgb5fb346" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87ee8a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06cebda" class="outline-4">
|
||||
<h4 id="org06cebda"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orged5dcb7" class="outline-4">
|
||||
<h4 id="orged5dcb7"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9ef53d3">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9dbf3d9">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgefe49a2">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgc2cff9e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6b1657e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1753252">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ef53d3" class="outline-2">
|
||||
<h2 id="org9ef53d3"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgc2cff9e" class="outline-2">
|
||||
<h2 id="orgc2cff9e"><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
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dbf3d9" class="outline-2">
|
||||
<h2 id="org9dbf3d9"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6b1657e" class="outline-2">
|
||||
<h2 id="org6b1657e"><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
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefe49a2" class="outline-2">
|
||||
<h2 id="orgefe49a2"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1753252" class="outline-2">
|
||||
<h2 id="org1753252"><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
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9fb470b">1. Context</a>
|
||||
<li><a href="#org32197f4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4c6c02d">1.1. Data structure</a></li>
|
||||
<li><a href="#org0136c38">1.2. Access functions</a></li>
|
||||
<li><a href="#orgebfab81">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1ad7179">1.1. Data structure</a></li>
|
||||
<li><a href="#org047eb44">1.2. Access functions</a></li>
|
||||
<li><a href="#org8fdc3a2">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63c7535">2. Computation</a>
|
||||
<li><a href="#orge7ff428">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org38e5605">2.1. Computation of MOs</a>
|
||||
<li><a href="#org307ffca">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org8c32537">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbc83f5c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1035b2b">2.1.3. Compute</a></li>
|
||||
<li><a href="#org45f63a5">2.1.4. Test</a></li>
|
||||
<li><a href="#org0118b81">2.1.1. Get</a></li>
|
||||
<li><a href="#org960fecc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org34d2266">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgc6d2ed2">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fb470b" class="outline-2">
|
||||
<h2 id="org9fb470b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org32197f4" class="outline-2">
|
||||
<h2 id="org32197f4"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c6c02d" class="outline-3">
|
||||
<h3 id="org4c6c02d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1ad7179" class="outline-3">
|
||||
<h3 id="org1ad7179"><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> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0136c38" class="outline-3">
|
||||
<h3 id="org0136c38"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org047eb44" class="outline-3">
|
||||
<h3 id="org047eb44"><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 AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebfab81" class="outline-3">
|
||||
<h3 id="orgebfab81"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8fdc3a2" class="outline-3">
|
||||
<h3 id="org8fdc3a2"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63c7535" class="outline-2">
|
||||
<h2 id="org63c7535"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge7ff428" class="outline-2">
|
||||
<h2 id="orge7ff428"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org38e5605" class="outline-3">
|
||||
<h3 id="org38e5605"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org307ffca" class="outline-3">
|
||||
<h3 id="org307ffca"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org8c32537" class="outline-4">
|
||||
<h4 id="org8c32537"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0118b81" class="outline-4">
|
||||
<h4 id="org0118b81"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc83f5c" class="outline-4">
|
||||
<h4 id="orgbc83f5c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org960fecc" class="outline-4">
|
||||
<h4 id="org960fecc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1035b2b" class="outline-4">
|
||||
<h4 id="org1035b2b"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org34d2266" class="outline-4">
|
||||
<h4 id="org34d2266"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgaa40fd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8493b4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org45f63a5" class="outline-4">
|
||||
<h4 id="org45f63a5"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc6d2ed2" class="outline-4">
|
||||
<h4 id="orgc6d2ed2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orgb9236a6">1. Context</a>
|
||||
<li><a href="#org6394b58">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge5c168e">1.1. Data structure</a></li>
|
||||
<li><a href="#orge840c5d">1.2. Access functions</a></li>
|
||||
<li><a href="#org8c60014">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb934131">1.4. Test</a></li>
|
||||
<li><a href="#org8949d64">1.1. Data structure</a></li>
|
||||
<li><a href="#org18b8f07">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf450ce5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8aaced5">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0185916">2. Computation</a>
|
||||
<li><a href="#org5e31ca8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc2fdb1">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org17b467d">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org270f706">2.1.1. Get</a></li>
|
||||
<li><a href="#org99a2de3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1695d79">2.1.3. Test</a></li>
|
||||
<li><a href="#org80b49f3">2.1.1. Get</a></li>
|
||||
<li><a href="#org5d516ae">2.1.2. Compute</a></li>
|
||||
<li><a href="#org00c07ae">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9db08d7">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org2823170">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc732e6">2.2.1. Get</a></li>
|
||||
<li><a href="#org9aeb551">2.2.2. Compute</a></li>
|
||||
<li><a href="#org784a669">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb79ad46">2.2.1. Get</a></li>
|
||||
<li><a href="#org79f7455">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdd51c70">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7527c5f">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org8346499">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6a0218">2.3.1. Get</a></li>
|
||||
<li><a href="#orged69b73">2.3.2. Compute</a></li>
|
||||
<li><a href="#org32cb7e8">2.3.3. Test</a></li>
|
||||
<li><a href="#orgcf54280">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdf76f89">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7b81991">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-orgb9236a6" class="outline-2">
|
||||
<h2 id="orgb9236a6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6394b58" class="outline-2">
|
||||
<h2 id="org6394b58"><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-orge5c168e" class="outline-3">
|
||||
<h3 id="orge5c168e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8949d64" class="outline-3">
|
||||
<h3 id="org8949d64"><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-orge840c5d" class="outline-3">
|
||||
<h3 id="orge840c5d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org18b8f07" class="outline-3">
|
||||
<h3 id="org18b8f07"><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-org8c60014" class="outline-3">
|
||||
<h3 id="org8c60014"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf450ce5" class="outline-3">
|
||||
<h3 id="orgf450ce5"><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-orgb934131" class="outline-3">
|
||||
<h3 id="orgb934131"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8aaced5" class="outline-3">
|
||||
<h3 id="org8aaced5"><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;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0185916" class="outline-2">
|
||||
<h2 id="org0185916"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5e31ca8" class="outline-2">
|
||||
<h2 id="org5e31ca8"><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
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc2fdb1" class="outline-3">
|
||||
<h3 id="orgdc2fdb1"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org17b467d" class="outline-3">
|
||||
<h3 id="org17b467d"><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-org270f706" class="outline-4">
|
||||
<h4 id="org270f706"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org80b49f3" class="outline-4">
|
||||
<h4 id="org80b49f3"><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>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99a2de3" class="outline-4">
|
||||
<h4 id="org99a2de3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5d516ae" class="outline-4">
|
||||
<h4 id="org5d516ae"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga6736a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b62cbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1695d79" class="outline-4">
|
||||
<h4 id="org1695d79"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org00c07ae" class="outline-4">
|
||||
<h4 id="org00c07ae"><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>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9db08d7" class="outline-3">
|
||||
<h3 id="org9db08d7"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org2823170" class="outline-3">
|
||||
<h3 id="org2823170"><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-orgdc732e6" class="outline-4">
|
||||
<h4 id="orgdc732e6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb79ad46" class="outline-4">
|
||||
<h4 id="orgb79ad46"><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>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aeb551" class="outline-4">
|
||||
<h4 id="org9aeb551"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org79f7455" class="outline-4">
|
||||
<h4 id="org79f7455"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org98e9c92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10657b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org784a669" class="outline-4">
|
||||
<h4 id="org784a669"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdd51c70" class="outline-4">
|
||||
<h4 id="orgdd51c70"><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>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7527c5f" class="outline-3">
|
||||
<h3 id="org7527c5f"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org8346499" class="outline-3">
|
||||
<h3 id="org8346499"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6a0218" class="outline-4">
|
||||
<h4 id="orgc6a0218"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf54280" class="outline-4">
|
||||
<h4 id="orgcf54280"><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>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged69b73" class="outline-4">
|
||||
<h4 id="orged69b73"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdf76f89" class="outline-4">
|
||||
<h4 id="orgdf76f89"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3f21200" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf23f611" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32cb7e8" class="outline-4">
|
||||
<h4 id="org32cb7e8"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org7b81991" class="outline-4">
|
||||
<h4 id="org7b81991"><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>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orgf756892">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgafecef1">2. Precision</a></li>
|
||||
<li><a href="#org61d9233">3. Range</a></li>
|
||||
<li><a href="#org90f37d6">4. Helper functions</a></li>
|
||||
<li><a href="#org2eb79b8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgeb05804">2. Precision</a></li>
|
||||
<li><a href="#org8276e04">3. Range</a></li>
|
||||
<li><a href="#org080b047">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf756892" class="outline-2">
|
||||
<h2 id="orgf756892"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org2eb79b8" class="outline-2">
|
||||
<h2 id="org2eb79b8"><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="orgffc7e7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c6fe80" 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-orgafecef1" class="outline-2">
|
||||
<h2 id="orgafecef1"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgeb05804" class="outline-2">
|
||||
<h2 id="orgeb05804"><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-org61d9233" class="outline-2">
|
||||
<h2 id="org61d9233"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org8276e04" class="outline-2">
|
||||
<h2 id="org8276e04"><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-org90f37d6" class="outline-2">
|
||||
<h2 id="org90f37d6"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org080b047" class="outline-2">
|
||||
<h2 id="org080b047"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orgdf4abe5">1. Context</a>
|
||||
<li><a href="#orgbf96811">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0858351">1.1. Data structure</a></li>
|
||||
<li><a href="#org72c5c2e">1.2. Access functions</a>
|
||||
<li><a href="#orga4d9656">1.1. Data structure</a></li>
|
||||
<li><a href="#org3a3fc14">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb38d6a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2cadb67">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org9baa277">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgca5c2df">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7ccd69">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgff2ad4e">1.4. Test</a></li>
|
||||
<li><a href="#org43c8c08">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org976e6d8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf4abe5" class="outline-2">
|
||||
<h2 id="orgdf4abe5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbf96811" class="outline-2">
|
||||
<h2 id="orgbf96811"><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-org0858351" class="outline-3">
|
||||
<h3 id="org0858351"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga4d9656" class="outline-3">
|
||||
<h3 id="orga4d9656"><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-org72c5c2e" class="outline-3">
|
||||
<h3 id="org72c5c2e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3a3fc14" class="outline-3">
|
||||
<h3 id="org3a3fc14"><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-orgdb38d6a" class="outline-4">
|
||||
<h4 id="orgdb38d6a"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org9baa277" class="outline-4">
|
||||
<h4 id="org9baa277"><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-org2cadb67" class="outline-4">
|
||||
<h4 id="org2cadb67"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgca5c2df" class="outline-4">
|
||||
<h4 id="orgca5c2df"><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-orgc7ccd69" class="outline-3">
|
||||
<h3 id="orgc7ccd69"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org43c8c08" class="outline-3">
|
||||
<h3 id="org43c8c08"><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
|
||||
@ -625,8 +625,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgff2ad4e" class="outline-3">
|
||||
<h3 id="orgff2ad4e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org976e6d8" class="outline-3">
|
||||
<h3 id="org976e6d8"><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>*/
|
||||
@ -685,7 +685,7 @@ 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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orga72f0f5">1. Headers</a></li>
|
||||
<li><a href="#orgdcd60e7">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org3ed2f35">1. Headers</a></li>
|
||||
<li><a href="#orgd172357">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org4355c5e">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org133decf">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgefd8cf0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0d191a6">2.1.2. C header</a></li>
|
||||
<li><a href="#org7b97619">2.1.3. C source</a></li>
|
||||
<li><a href="#orga3aa35b">2.1.4. Performance</a></li>
|
||||
<li><a href="#org184611c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org84bc4c5">2.1.2. C header</a></li>
|
||||
<li><a href="#org6695a09">2.1.3. C source</a></li>
|
||||
<li><a href="#org918cb56">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71c91dc">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgdb42c17">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org04b87f9">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org4b90627">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge7db931">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb603cce">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb084390">3.1.3. C source</a></li>
|
||||
<li><a href="#org862a058">3.1.4. Performance</a></li>
|
||||
<li><a href="#org702e8fa">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge9a3fd0">3.1.2. C header</a></li>
|
||||
<li><a href="#org7902b17">3.1.3. C source</a></li>
|
||||
<li><a href="#org05e374b">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org031e3a7">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgabf2623">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org62f48a3">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org38f7017">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd44aed3">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org5c503a3">4.1.2. C header</a></li>
|
||||
<li><a href="#org937ab7b">4.1.3. C source</a></li>
|
||||
<li><a href="#org941594c">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org3e77f98">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org49291c0">4.1.2. C header</a></li>
|
||||
<li><a href="#org0f9912b">4.1.3. C source</a></li>
|
||||
<li><a href="#orgfa9c0c5">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf4f0b0d">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org4f37767">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf287ea4">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org2ea6245">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2858520">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfb767f1">5.1.2. C header</a></li>
|
||||
<li><a href="#orgc2fe778">5.1.3. C source</a></li>
|
||||
<li><a href="#org935cd07">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org960f136">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org7e197db">5.1.2. C header</a></li>
|
||||
<li><a href="#org9832071">5.1.3. C source</a></li>
|
||||
<li><a href="#org7aed281">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73a6316">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org5205a32">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga8deb31">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org199f86e">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge9a3da8">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org7c2cf11">6.1.2. C header</a></li>
|
||||
<li><a href="#org814434d">6.1.3. C source</a></li>
|
||||
<li><a href="#org6622cea">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcb4f1dd">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org3105a60">6.1.2. C header</a></li>
|
||||
<li><a href="#org9682215">6.1.3. C source</a></li>
|
||||
<li><a href="#orgae74f46">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9984f18">7. Helper Functions</a>
|
||||
<li><a href="#org492edff">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org29d5277">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgca24d6b">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9e5ec3e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc330e7e">7.1.2. C header</a></li>
|
||||
<li><a href="#orgcea70a9">7.1.3. C source</a></li>
|
||||
<li><a href="#org45368c1">7.1.4. Performance</a></li>
|
||||
<li><a href="#org44d3dd0">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdf799e3">7.1.2. C header</a></li>
|
||||
<li><a href="#orga048370">7.1.3. C source</a></li>
|
||||
<li><a href="#org7883717">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga18238d">8. End of files</a></li>
|
||||
<li><a href="#org688c577">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga72f0f5" class="outline-2">
|
||||
<h2 id="orga72f0f5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org3ed2f35" class="outline-2">
|
||||
<h2 id="org3ed2f35"><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-orgdcd60e7" class="outline-2">
|
||||
<h2 id="orgdcd60e7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd172357" class="outline-2">
|
||||
<h2 id="orgd172357"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4355c5e" class="outline-3">
|
||||
<h3 id="org4355c5e"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org133decf" class="outline-3">
|
||||
<h3 id="org133decf"><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="orge215080" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org078737c" 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-orgefd8cf0" class="outline-4">
|
||||
<h4 id="orgefd8cf0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org184611c" class="outline-4">
|
||||
<h4 id="org184611c"><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-org0d191a6" class="outline-4">
|
||||
<h4 id="org0d191a6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org84bc4c5" class="outline-4">
|
||||
<h4 id="org84bc4c5"><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-org7b97619" class="outline-4">
|
||||
<h4 id="org7b97619"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6695a09" class="outline-4">
|
||||
<h4 id="org6695a09"><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-orga3aa35b" class="outline-4">
|
||||
<h4 id="orga3aa35b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org918cb56" class="outline-4">
|
||||
<h4 id="org918cb56"><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-org71c91dc" class="outline-2">
|
||||
<h2 id="org71c91dc"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgdb42c17" class="outline-2">
|
||||
<h2 id="orgdb42c17"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org04b87f9" class="outline-3">
|
||||
<h3 id="org04b87f9"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org4b90627" class="outline-3">
|
||||
<h3 id="org4b90627"><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="org8678a41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb839f66" 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-orge7db931" class="outline-4">
|
||||
<h4 id="orge7db931"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org702e8fa" class="outline-4">
|
||||
<h4 id="org702e8fa"><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-orgb603cce" class="outline-4">
|
||||
<h4 id="orgb603cce"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge9a3fd0" class="outline-4">
|
||||
<h4 id="orge9a3fd0"><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-orgb084390" class="outline-4">
|
||||
<h4 id="orgb084390"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7902b17" class="outline-4">
|
||||
<h4 id="org7902b17"><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-org862a058" class="outline-4">
|
||||
<h4 id="org862a058"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org05e374b" class="outline-4">
|
||||
<h4 id="org05e374b"><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-org031e3a7" class="outline-2">
|
||||
<h2 id="org031e3a7"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgabf2623" class="outline-2">
|
||||
<h2 id="orgabf2623"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org62f48a3" class="outline-3">
|
||||
<h3 id="org62f48a3"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org38f7017" class="outline-3">
|
||||
<h3 id="org38f7017"><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="orga881a2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24336c7" 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-orgd44aed3" class="outline-4">
|
||||
<h4 id="orgd44aed3"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3e77f98" class="outline-4">
|
||||
<h4 id="org3e77f98"><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-org5c503a3" class="outline-4">
|
||||
<h4 id="org5c503a3"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org49291c0" class="outline-4">
|
||||
<h4 id="org49291c0"><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-org937ab7b" class="outline-4">
|
||||
<h4 id="org937ab7b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0f9912b" class="outline-4">
|
||||
<h4 id="org0f9912b"><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-org941594c" class="outline-4">
|
||||
<h4 id="org941594c"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgfa9c0c5" class="outline-4">
|
||||
<h4 id="orgfa9c0c5"><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-orgf4f0b0d" class="outline-2">
|
||||
<h2 id="orgf4f0b0d"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org4f37767" class="outline-2">
|
||||
<h2 id="org4f37767"><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-orgf287ea4" class="outline-3">
|
||||
<h3 id="orgf287ea4"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org2ea6245" class="outline-3">
|
||||
<h3 id="org2ea6245"><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="org77b9ec9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb04c1de" 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-org2858520" class="outline-4">
|
||||
<h4 id="org2858520"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org960f136" class="outline-4">
|
||||
<h4 id="org960f136"><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-orgfb767f1" class="outline-4">
|
||||
<h4 id="orgfb767f1"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7e197db" class="outline-4">
|
||||
<h4 id="org7e197db"><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-orgc2fe778" class="outline-4">
|
||||
<h4 id="orgc2fe778"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9832071" class="outline-4">
|
||||
<h4 id="org9832071"><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-org935cd07" class="outline-4">
|
||||
<h4 id="org935cd07"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7aed281" class="outline-4">
|
||||
<h4 id="org7aed281"><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-org73a6316" class="outline-2">
|
||||
<h2 id="org73a6316"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org5205a32" class="outline-2">
|
||||
<h2 id="org5205a32"><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-orga8deb31" class="outline-3">
|
||||
<h3 id="orga8deb31"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org199f86e" class="outline-3">
|
||||
<h3 id="org199f86e"><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="orgf4321bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4163ce5" 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-orge9a3da8" class="outline-4">
|
||||
<h4 id="orge9a3da8"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcb4f1dd" class="outline-4">
|
||||
<h4 id="orgcb4f1dd"><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-org7c2cf11" class="outline-4">
|
||||
<h4 id="org7c2cf11"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3105a60" class="outline-4">
|
||||
<h4 id="org3105a60"><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-org814434d" class="outline-4">
|
||||
<h4 id="org814434d"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9682215" class="outline-4">
|
||||
<h4 id="org9682215"><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-org6622cea" class="outline-4">
|
||||
<h4 id="org6622cea"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgae74f46" class="outline-4">
|
||||
<h4 id="orgae74f46"><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-org9984f18" class="outline-2">
|
||||
<h2 id="org9984f18"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org492edff" class="outline-2">
|
||||
<h2 id="org492edff"><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-org29d5277" class="outline-3">
|
||||
<h3 id="org29d5277"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgca24d6b" class="outline-3">
|
||||
<h3 id="orgca24d6b"><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="org675375b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b89f82" 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-org9e5ec3e" class="outline-4">
|
||||
<h4 id="org9e5ec3e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org44d3dd0" class="outline-4">
|
||||
<h4 id="org44d3dd0"><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-orgc330e7e" class="outline-4">
|
||||
<h4 id="orgc330e7e"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdf799e3" class="outline-4">
|
||||
<h4 id="orgdf799e3"><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-orgcea70a9" class="outline-4">
|
||||
<h4 id="orgcea70a9"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga048370" class="outline-4">
|
||||
<h4 id="orga048370"><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-org45368c1" class="outline-4">
|
||||
<h4 id="org45368c1"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7883717" class="outline-4">
|
||||
<h4 id="org7883717"><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-orga18238d" class="outline-2">
|
||||
<h2 id="orga18238d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org688c577" class="outline-2">
|
||||
<h2 id="org688c577"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#org3da44a8">1. CHBrClF</a>
|
||||
<li><a href="#orgdd23859">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf33c8f">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgda2757b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org96bf6b8">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org84a62f0">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org44f40e9">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9eef7e9">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orged29f14">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6d95f1e">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b6492a">2. N2</a>
|
||||
<li><a href="#orgfda7d62">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org819bdf7">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgaf048c2">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org50a665f">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org1d86c37">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org70dbe67">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgded02e4">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3da44a8" class="outline-2">
|
||||
<h2 id="org3da44a8"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgdd23859" class="outline-2">
|
||||
<h2 id="orgdd23859"><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-orgaf33c8f" class="outline-3">
|
||||
<h3 id="orgaf33c8f"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org44f40e9" class="outline-3">
|
||||
<h3 id="org44f40e9"><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-orgda2757b" class="outline-3">
|
||||
<h3 id="orgda2757b"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org9eef7e9" class="outline-3">
|
||||
<h3 id="org9eef7e9"><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-org96bf6b8" class="outline-3">
|
||||
<h3 id="org96bf6b8"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orged29f14" class="outline-3">
|
||||
<h3 id="orged29f14"><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-org84a62f0" class="outline-3">
|
||||
<h3 id="org84a62f0"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6d95f1e" class="outline-3">
|
||||
<h3 id="org6d95f1e"><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-org0b6492a" class="outline-2">
|
||||
<h2 id="org0b6492a"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgfda7d62" class="outline-2">
|
||||
<h2 id="orgfda7d62"><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-org819bdf7" class="outline-3">
|
||||
<h3 id="org819bdf7"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1d86c37" class="outline-3">
|
||||
<h3 id="org1d86c37"><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-orgaf048c2" class="outline-3">
|
||||
<h3 id="orgaf048c2"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org70dbe67" class="outline-3">
|
||||
<h3 id="org70dbe67"><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-org50a665f" class="outline-3">
|
||||
<h3 id="org50a665f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgded02e4" class="outline-3">
|
||||
<h3 id="orgded02e4"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orge574c39">1. Local functions</a>
|
||||
<li><a href="#orgde6eba3">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org47d7e05">1.1. Open file</a></li>
|
||||
<li><a href="#org78e851f">1.2. Electron</a></li>
|
||||
<li><a href="#orgb239e72">1.3. Nucleus</a>
|
||||
<li><a href="#org9aadb68">1.1. Open file</a></li>
|
||||
<li><a href="#org1a9ed59">1.2. Electron</a></li>
|
||||
<li><a href="#orgb72c0e0">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org63aaf31">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgce0e7d6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org5a07741">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orge365a2a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3605815">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org02fd087">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org847fe31">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgba75383">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org927a0e0">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org482ae1a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7ceef0f">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org037a9af">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgd9ccfc9">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf97bb5c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org10e4396">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org7aef6fb">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd6f2fe3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9a03799">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org52cf87e">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc562189">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org982e412">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5656195">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd51ebc9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd1290c1">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgfb3d2e0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc7e3b95">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge1fa567">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8216c8f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org691ae0d">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge746659">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org275ba19">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org03561ab">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb3a8566">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb4257a7">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org03d34d4">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org074cc01">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6eb507">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga55a0f1">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org230c59a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5b1b27d">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org4f1a372">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org50c0b68">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd664b75">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc2ffbe1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61014fc">2. Read everything</a></li>
|
||||
<li><a href="#org69dd7e5">3. Test</a>
|
||||
<li><a href="#org4650669">2. Read everything</a></li>
|
||||
<li><a href="#org5456336">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6d06ea9">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0a5f76a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5cad634">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgac244fe">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org041d113">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgbdbe397">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6bcff89">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3e09642">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-orge574c39" class="outline-2">
|
||||
<h2 id="orge574c39"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgde6eba3" class="outline-2">
|
||||
<h2 id="orgde6eba3"><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-org47d7e05" class="outline-3">
|
||||
<h3 id="org47d7e05"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org9aadb68" class="outline-3">
|
||||
<h3 id="org9aadb68"><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-org78e851f" class="outline-3">
|
||||
<h3 id="org78e851f"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org1a9ed59" class="outline-3">
|
||||
<h3 id="org1a9ed59"><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-orgb239e72" class="outline-3">
|
||||
<h3 id="orgb239e72"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb72c0e0" class="outline-3">
|
||||
<h3 id="orgb72c0e0"><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-org63aaf31" class="outline-4">
|
||||
<h4 id="org63aaf31"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orge365a2a" class="outline-4">
|
||||
<h4 id="orge365a2a"><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-orgce0e7d6" class="outline-4">
|
||||
<h4 id="orgce0e7d6"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org3605815" class="outline-4">
|
||||
<h4 id="org3605815"><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-org5a07741" class="outline-4">
|
||||
<h4 id="org5a07741"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org02fd087" class="outline-4">
|
||||
<h4 id="org02fd087"><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-org847fe31" class="outline-3">
|
||||
<h3 id="org847fe31"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgba75383" class="outline-3">
|
||||
<h3 id="orgba75383"><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-org927a0e0" class="outline-4">
|
||||
<h4 id="org927a0e0"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd51ebc9" class="outline-4">
|
||||
<h4 id="orgd51ebc9"><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-org482ae1a" class="outline-4">
|
||||
<h4 id="org482ae1a"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgd1290c1" class="outline-4">
|
||||
<h4 id="orgd1290c1"><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-org7ceef0f" class="outline-4">
|
||||
<h4 id="org7ceef0f"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgfb3d2e0" class="outline-4">
|
||||
<h4 id="orgfb3d2e0"><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-org037a9af" class="outline-4">
|
||||
<h4 id="org037a9af"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgc7e3b95" class="outline-4">
|
||||
<h4 id="orgc7e3b95"><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-orgd9ccfc9" class="outline-4">
|
||||
<h4 id="orgd9ccfc9"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orge1fa567" class="outline-4">
|
||||
<h4 id="orge1fa567"><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">{
|
||||
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf97bb5c" class="outline-4">
|
||||
<h4 id="orgf97bb5c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org8216c8f" class="outline-4">
|
||||
<h4 id="org8216c8f"><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">{
|
||||
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10e4396" class="outline-4">
|
||||
<h4 id="org10e4396"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org691ae0d" class="outline-4">
|
||||
<h4 id="org691ae0d"><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">{
|
||||
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7aef6fb" class="outline-4">
|
||||
<h4 id="org7aef6fb"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orge746659" class="outline-4">
|
||||
<h4 id="orge746659"><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">{
|
||||
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6f2fe3" class="outline-4">
|
||||
<h4 id="orgd6f2fe3"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org275ba19" class="outline-4">
|
||||
<h4 id="org275ba19"><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">{
|
||||
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a03799" class="outline-4">
|
||||
<h4 id="org9a03799"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org03561ab" class="outline-4">
|
||||
<h4 id="org03561ab"><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">{
|
||||
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52cf87e" class="outline-4">
|
||||
<h4 id="org52cf87e"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb3a8566" class="outline-4">
|
||||
<h4 id="orgb3a8566"><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">{
|
||||
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc562189" class="outline-4">
|
||||
<h4 id="orgc562189"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb4257a7" class="outline-4">
|
||||
<h4 id="orgb4257a7"><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">{
|
||||
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org982e412" class="outline-4">
|
||||
<h4 id="org982e412"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org03d34d4" class="outline-4">
|
||||
<h4 id="org03d34d4"><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">{
|
||||
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5656195" class="outline-4">
|
||||
<h4 id="org5656195"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org074cc01" class="outline-4">
|
||||
<h4 id="org074cc01"><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">{
|
||||
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd6eb507" class="outline-3">
|
||||
<h3 id="orgd6eb507"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga55a0f1" class="outline-3">
|
||||
<h3 id="orga55a0f1"><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.
|
||||
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org230c59a" class="outline-4">
|
||||
<h4 id="org230c59a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org4f1a372" class="outline-4">
|
||||
<h4 id="org4f1a372"><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;
|
||||
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b1b27d" class="outline-4">
|
||||
<h4 id="org5b1b27d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org50c0b68" class="outline-4">
|
||||
<h4 id="org50c0b68"><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">{
|
||||
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd664b75" class="outline-3">
|
||||
<h3 id="orgd664b75"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc2ffbe1" class="outline-3">
|
||||
<h3 id="orgc2ffbe1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org61014fc" class="outline-2">
|
||||
<h2 id="org61014fc"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org4650669" class="outline-2">
|
||||
<h2 id="org4650669"><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>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69dd7e5" class="outline-2">
|
||||
<h2 id="org69dd7e5"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org5456336" class="outline-2">
|
||||
<h2 id="org5456336"><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
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d06ea9" class="outline-4">
|
||||
<h4 id="org6d06ea9"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org041d113" class="outline-4">
|
||||
<h4 id="org041d113"><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>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a5f76a" class="outline-4">
|
||||
<h4 id="org0a5f76a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgbdbe397" class="outline-4">
|
||||
<h4 id="orgbdbe397"><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>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cad634" class="outline-4">
|
||||
<h4 id="org5cad634"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org6bcff89" class="outline-4">
|
||||
<h4 id="org6bcff89"><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>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac244fe" class="outline-4">
|
||||
<h4 id="orgac244fe"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org3e09642" class="outline-4">
|
||||
<h4 id="org3e09642"><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>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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>
|
||||
<!-- 2022-02-25 Fri 15:41 -->
|
||||
<!-- 2022-02-27 Sun 10:19 -->
|
||||
<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="#orga83848d">1. Verificarlo probes</a>
|
||||
<li><a href="#org4c0c0c4">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org5618c41">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org958b05a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org30e91fd">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgecabd29">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0647ffc">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge9664f0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org68f80c9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org30434f0">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3f49a28">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2cb15a0">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="#org0a83e2c">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgdfa688e">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga83848d" class="outline-2">
|
||||
<h2 id="orga83848d"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org4c0c0c4" class="outline-2">
|
||||
<h2 id="org4c0c0c4"><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-org5618c41" class="outline-3">
|
||||
<h3 id="org5618c41"><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-orge9664f0" class="outline-3">
|
||||
<h3 id="orge9664f0"><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-org958b05a" class="outline-3">
|
||||
<h3 id="org958b05a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org68f80c9" class="outline-3">
|
||||
<h3 id="org68f80c9"><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-org30e91fd" class="outline-3">
|
||||
<h3 id="org30e91fd"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org30434f0" class="outline-3">
|
||||
<h3 id="org30434f0"><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-orgecabd29" class="outline-3">
|
||||
<h3 id="orgecabd29"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org3f49a28" class="outline-3">
|
||||
<h3 id="org3f49a28"><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-org0647ffc" class="outline-3">
|
||||
<h3 id="org0647ffc"><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-org2cb15a0" class="outline-3">
|
||||
<h3 id="org2cb15a0"><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-org0a83e2c" class="outline-2">
|
||||
<h2 id="org0a83e2c"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgdfa688e" class="outline-2">
|
||||
<h2 id="orgdfa688e"><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: 2022-02-25 Fri 15:41</p>
|
||||
<p class="date">Created: 2022-02-27 Sun 10:19</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